seq
stringlengths 9
7.18k
| smiles
stringlengths 1
1.98k
| affinity_uM
float32 0
1M
| neg_log10_affinity_M
float32 0
15
| smiles_can
stringlengths 1
2.02k
| affinity
float32 -4.17
5.45
|
|---|---|---|---|---|---|
HHHHHKRKGIILAGGSGTRLHPATLAISKQLLPVYDKPMIYYPLSTLMLAGIREILIISTPQDTPRFQQLLGDGSNWGLDLQYAVQPSPDGLAQAFLIGESFIGNDLSALVLGDNLYYGHDFHELLGSASQRQTGASVFAYHVLDPERYGVVEFDQGGKAISLEEKPLEPKSNYAVTGLYFYDQQVVDIARDLKPSPRGELEITDVNRAYLERGQLSVEIMGRGYAWLDTGTHDSLLEAGQFIATLENRQGLKVACPEEIAYRQKWIDAAQLEKLAAPLAKNGYGQYLKRLLTETVY | O=C1NC(=O)N(C(=N)[C@H]1NS(=O)(=O)c1ccccc1)Cc1ccccc1 | 1.32 | 5.879426 | N=C1[C@@H](NS(=O)(=O)c2ccccc2)C(=O)NC(=O)N1Cc1ccccc1 | -0.401712 |
MIFPKQYPIINFTTAGATVQSYTNFIRAVRGRLTTGADVRHEIPVLPNRVGLPINQRFILVELSNHAELSVTLALDVTNAYVVGYRAGNSAYFFHPDNQEDAEAITHLFTDVQNRYTFAFGGNYDRLEQLAGNLRENIELGNGPLEEAISALYYYSTGGTQLPTLARSFIICIQMISEAARFQYIEGEMRTRIRYNRRSAPDPSVITLENSWGRLSTAIQESNQGAFASPIQLQRRNGSKFSVYDVSILIPIIALMVYRCAPPPSSQF | OC[C@@H](C(=O)N[C@H](C(=O)O)CC1=CN=C2[C@@H]1C=CC=C2)NC(=O)c1cnc2c(n1)[nH]c(=N)[nH]c2=O | 115 | 3.939302 | N=c1[nH]c(=O)c2ncc(C(=O)N[C@@H](CO)C(=O)N[C@@H](CC3=CN=C4C=CC=C[C@H]34)C(=O)O)nc2[nH]1 | -1.645485 |
RPTFYRQELNIWEVPERYQNLSPVGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPPL | Fc1ccc(c(c1)F)SC1=CC=C2N(N1)C=NC(=O)[C@H]2c1c(Cl)cccc1Cl | 0.01 | 8 | O=C1N=CN2NC(Sc3ccc(F)cc3F)=CC=C2[C@@H]1c1c(Cl)cccc1Cl | 0.957743 |
ELIVNVINGPNLGRLGRGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEH | O[C@@H]1C[C@](O)(C(=O)O)C(=C([C@H]1O)OCc1ccc2c(c1)ccs2)Cc1ccc2c(c1)ccs2 | 0.44 | 6.356547 | O=C(O)[C@@]1(O)C[C@@H](O)[C@H](O)C(OCc2ccc3sccc3c2)=C1Cc1ccc2sccc2c1 | -0.09584 |
KLSEEQQHIIAILLDAHHKTYDPTYADFRDFRPPVRPLSMLPHLADLVSYSIQKVIGFAKMIPGFRDLTSDDQIVLLKSSAIEVIMLRSNQSFTMDDMSWDCGSQDYKYDVTDVSKAGHTLELIEPLIKFQVGLKKLNLHEEEHVLLMAICIVSPDRPGVQDAKLVEAIQDRLSNTLQTYIRCRHPPPGSHQLYAKMIQKLADLRSLNEEHSKQYRSLSFQPENSMKLTPLVLEVFG | CCC(CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC[C@H]2C/C=C/1\C[C@@H](O)C(=C)[C@@H](C1)O)C)(CC)O | 0.000029 | 10.537602 | C=C1[C@H](O)CC(=CC[C@@H]2CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCC(O)(CC)CC)C[C@H]1O | 2.584546 |
LEKLRSIVSVGDPKKKYTRFEKIGQGASGTVYTAMDVATGQEVAIKQMNLQQQPKKELIINEILVMRENKNPNIVNYLDSYLVGDELWVVMEYLAGGSLTDVVTETCMDEGQIAAVCRECLQALEFLHSNQVIHRNIKSDNILLGMDGSVKLTDFGFCAQITPEQSKRSEMVGTPYWMAPEVVTRKAYGPKVDIWSLGIMAIEMIEGEPPYLNENPLRALYLIATNGTPELQNPEKLSAIFRDFLNRCLDMDVEKRGSAKELLQHQFLKIAKPLSSLTPLIAAAKEATK | OCc1ccc(c(c1)N(c1ccnc(n1)Nc1cc(cc(c1)S(=O)(=O)C)N1CCOCC1)C)C | 0.1 | 7 | Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCOCC3)cc(S(C)(=O)=O)c2)n1 | 0.316664 |
PLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLH | CC1=NN=C2C1=C[C@H](N=C2)c1cccnc1 | 0.2 | 6.69897 | CC1=NN=C2C=N[C@H](c3cccnc3)C=C12 | 0.12368 |
SEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSYGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVLEYLPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF | Oc1ccc(cc1)[C@@H]1N=c2c(=N1)cccc2C(=O)N | 0.56 | 6.251812 | NC(=O)c1cccc2c1=N[C@@H](c1ccc(O)cc1)N=2 | -0.162984 |
SKVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSKDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHARI | O=C1CC(C)(C)CC2=C1[C@@](C)(c1ccccc1)C1=C(N=N[C@H]1N2)C1CC1 | 0.005 | 8.30103 | CC1(C)CC(=O)C2=C(C1)N[C@@H]1N=NC(C3CC3)=C1[C@]2(C)c1ccccc1 | 1.150727 |
MNYARFITAASAARNPSPIRTMTDILSSMISLAGGLPNPNMFPFKTAVITVGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNSGRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESLLVP | COc1ccc2c(c1)n(O)c(=O)c(c2)NCc1c(cnc(c1O)C)COP(=O)(O)O | 0.0077 | 8.113509 | COc1ccc2cc(NCc3c(COP(=O)(O)O)cnc(C)c3O)c(=O)n(O)c2c1 | 1.030511 |
GPLGSMGIVSCTACGQQVNHFQKDSIYRHPSLQVLICKNCFKYYMSDDISRDSDGMDEQCRWCAEGGNLICCDFCHNAFCKKCILRNLGRRELSTIMDENNQWYCYICHPEPLLDLVTACNSVYENLE | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)COP(=O)(O)O)CCCC[N+](C)(C)C)CCCNC(=N)N)C)[C@H](O)C)CCC(=O)N)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCCNC(=N)N | 170 | 3.769551 | C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](COP(=O)(O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O | -1.754309 |
IVGGEFTEVENQPWFAAIYQKNKSPPSFKCGGSLISPCWVASAAHCFIQLPKKENYVVYLGQSKESSYNPGEMKFEVEQLILHEYYREDSLAYHNDIALLKIRTSTGQCAQPSRSIQTIALPPRFTDAPFGSDCEITGFGKESESDYLYPKNLKMSVVKLVSHEQCMQPHYYGSEINYKMLCAADPEWKTDSCKGDSGGPLICNIEGRPTLSGIVSWGRGCAEKNKPGVYTRVSHFLDWIQSHIG | OC[C@@H]1NC(=O)[C@H](Cc2ccc(cc2)O)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([NH3+])CSSC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCCNC(=N)N)Cc1ccc(cc1)O)[C@H](CC)C)C(=O)O | 0.0153 | 7.815309 | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([NH3+])CSSC[C@@H](C(=O)O)NC(=O)CNC1=O | 0.839341 |
KVQTDPPSVPICDLYPNGVFPKGQECEYPPTQDGRTAAWRTTSEEKKALDQASEEIWNDFREAAEAHRQVRKYVMSWIKPGMTMIEICEKLEDCSRKLIKENGLNAGLAFPTGCSLNNCAAHYTPNAGDTTVLQYDDICKIDFGTHISGRIIDCAFTVTFNPKYDTLLKAVKDATNTGIKCAGIDVRLCDVGEAIQEVMESYEVEIDGKTYQVKPIRNLNGHSIGQYRIHAGKTVPIVKGGEATRMEEGEVYAIETFGSTGKGVVHDDMECSHYMKNFDVGHVPIRLPRTKHLLNVINENFGTLAFCRRWLDRLGESKYLMALKNLCDLGIVDPYPPLCDIKGSYTAQFEHTILLRPTCKEVVSRGDDY | COc1ccc(cc1)Cn1nnc2c1[C@](C)(O)CC[C@H]2OC(=O)NC(C)C | 0.22 | 6.657578 | COc1ccc(Cn2nnc3c2[C@](C)(O)CC[C@H]3OC(=O)NC(C)C)cc1 | 0.097144 |
RVSSGRDLNCVPEIADTLGAVAKQGFDFLCMPVFHPRFKREFIQEPAKNRPGPQTRSDLLLSGRDWNTLIVGKLSPWIRPDSKVEKIRRNSEAAMLQELNFGAYLGLPAFLLPLNQEDNTNLARVLTNHIHTGHHSSMFWMRVPLVAPEDLRDDIIENAPTTHTEEYSGEEKTWMWWHNFRTLCDYSKRIAVALEIGADLPSNHVIDRWLGEPIKAAILPTSIFLTNKKGFPVLSKMHQRLIFRLLKLEVQFIITGTNHHSEKEFCSYLQYLEYLSQNRPPPNAYELFAKGYEDYLQSPLQPLMDNLESQTYEVFEKDPIKYSQYQQAIYKCLLDRVPEEEKDTNVQVLMVLGAGRGPLVNASLRAAKQADRRIKLYAVEKNPNAVVTLENWQFEEWGSQVTVVSSDMREWVAPEKADIIVSELLGSFADNELSPECLDGAQHFLKDDGVSIPGEYTSFLAPISSSKLYNEVRACREKDRDPEAQFEMPYVVRLHNFHQLSAPQPCFTFSHPNRDPMIDNNRYCTLEFPVEVNTVLHGFAGYFETVLYQDITLSIRPETHSPGMFSWFPILFPIKQPITVREGQTICVRFWRCSNSKKVWYEWAVTAPVCSAIHNPTGRSYTIGL | O[C@H](C[N@@H+]1CCc2c(C1)cccc2)CNC(=O)c1ncnc(c1)NC1COC1 | 0.001 | 9 | O=C(NC[C@H](O)C[N@@H+]1CCc2ccccc2C1)c1cc(NC2COC2)ncn1 | 1.598822 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF | C[NH2+][C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]([C@@H](C(C(F)(F)F)(F)F)O)CC1=CN=C2[C@H]1C=CC=C2)Cc1ccccc1 | 0.25 | 6.60206 | C[NH2+][C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CN=C2C=CC=C[C@@H]12)[C@H](O)C(F)(F)C(F)(F)F | 0.061553 |
DALSPEQLVLTLLEAEPPHVLISRPASMMMSLTKLADKELVHMISWAKKIPGFVELSLFDQVRLLESCWMEVLMMGLMWRSIDHPGKLIFAPDLVLDRDEGKCVEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSSMYPLVSSRKLAHLLNAVTDALVWVIAKSGISSQQQSMRLANLLMLLSHVRHASNKGMEHLLNMKNVVPVYDLLLEMLNAHV | COCc1cc(O)cc2c1O[C@@H](c1ccc(cc1)O)[C@@H]1[C@H]2CCC1 | 0.00028 | 9.552842 | COCc1cc(O)cc2c1O[C@@H](c1ccc(O)cc1)[C@H]1CCC[C@@H]21 | 1.953237 |
TLRAAVFDLDGVLALPAVFGVLGRTEEALALPRGLLNDAFQKGGPEGATTRLMKGEITLSQWIPLMEENCRKCSETAKVCLPKNFSIKEIFDKAISARKINRPMLQAALMLRKKGFTTAILTNTWLDDRAERDGLAQLMCELKMHFDFLIESCQVGMVKPEPQIYKFLLDTLKASPSEVVFLDDIGANLKPARDLGMVTILVQDTDTALKELEKVTGIQLLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRGHIEDCGHWTQMDKPTEVNQILIKWLDSDAR | O=C1Nc2c(C1(C)C)cc(cc2F)c1cccn1C | 1.32 | 5.879426 | Cn1cccc1-c1cc(F)c2c(c1)C(C)(C)C(=O)N2 | -0.401712 |
QGVNIYNISAGTSVDLAAPVTTGDIVTFFSSALNLNAGAGNPNNTTLNLFAENGAYLLHIAFRLQENVIIFNSRQPDGPWLVEQAVSDVANQFAGIDGKAMVTVFDHGDKYQVVINEKTVIQYTKQISGLTSSLSYNATEETSIFSTVVEAVTYTGLA | OC[C@H]1O[C@H](Oc2ccc(cc2)N(=O)=O)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)NC(=O)C | 250.630005 | 3.600967 | CC(=O)N[C@H]1[C@@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O | -1.862384 |
RGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNI | Fc1ccc(nc1)C(=O)Nc1ccc(c(c1)[C@@]1(C)NC(=N)N(S(=O)(=O)C1)C)F | 0.0022 | 8.657578 | CN1C(=N)N[C@](C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)CS1(=O)=O | 1.379302 |
NNLVKTEFTNETLDKIQQTQDLLKKIPKDVLEIYSELGGEIYFTDIDLVEHKELQDLSEEEKNSMNSRGEKVPFASRFVFEKKRETPKLIINIKDYAINSEQSKEVYYEIGKGISLDIISKDKSLDPEFLNLIKSLSDDSDSSDLLFSQKFKEKLELNNKSIDINFIKENLTEFQHAFSLAFSYYFAPDHRTVLELYAPDMFEYMNKLEKGGFEKISESLKKEGVEKDRIDVLKGEKALKASGLVPEHADAFKKIARELNTYILFRPVNKLATNLIKSGVATKGLNVHGKSSDWGPVAGYIPFDQDLSKKHGQQLAVEKGNLENKKSITEHEGEIGKIPLKLDHLRIEELKENGIILKGKKEIDNGKKYYLLESNNQVYEFRISDENNEVQYKTKEGKITVLGEKFNWRNIEVMAKNVEGVLKPLTADYDLFALAPSLTEIKKQIPQKEWDKVVNTPNSLEKQKGVTNLLIKYGIERKPDSTKGTLSNWQKQMLDRLNEAVKYTGYTGGDVVNHGTEQDNEEFPEKDNEIFIINPEGEFILTKNWEMTGRFIEKNITGKDYLYYFNRSYNKIAPGNKAYIEWTDPITKAKINTIPTSAEFIKNLSSIRRSSNVGVYKDSGDKDEFAKKESVKKIAGYLSDYYNSANHIFSQEKKRKISIFRGIQAYNEIENVLKSKQIAPEYKNYFQYLKERITNQVQLLLTHQKSNIEFKLLYKQLNFTENETDNFEVFQKIID | O[C@@H]1C[C@H](O[C@H]1n1cnc2c1ncnc2N)CO[P@@](=O)(O[P@@](=O)(OP(=O)(O)O)O)O | 130 | 3.886057 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)C[C@H]1O | -1.679619 |
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGY | CC#Cc1cncc(c1)c1cccc(c1)[C@]1(NC(=N)c2c1cccc2F)c1cc(C)c(=O)n(c1)CC | 0.00244 | 8.61261 | CC#Cc1cncc(-c2cccc([C@@]3(c4cc(C)c(=O)n(CC)c4)NC(=N)c4c(F)cccc43)c2)c1 | 1.350474 |
QANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKVDSSTNEVDLVYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVLSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGVTCAVKFGSWVYSGFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLVVKFRERRAG | CC(=O)OCC[N+](C)(C)C | 98.300003 | 4.007446 | CC(=O)OCC[N+](C)(C)C | -1.601799 |
SMKLVKFRKGDSVGLRLAGGNDVGIFVAGVLEDSPAAKEGLEEGDQILRVNNVDFTNIIREEAVLFLLDLPKGEEVTILAQKKKDVYRRIVESDVGDSFYIRTHFEYEKESPYGLSFNKGEVFRVVDTLYNGKLGSWLAIRIGKNHKEVERGIIPNKNRAEQLASVQYTKFPAYERVVLREAGFLRPVTIFGPIADVAREKLAREEPDIYQIAKSEPRDAGTDQRGIIRLHTIKQIIDQDKHALLDVTPNAVDRLNYAQWYPIVVFLNPDSKQGVKTMRMRLCPESRKSARKLYERSHKLRKNNHHLFTTTINLNSMNDGWYGALKEAIQQQQNQLVWVSE | OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CC(C)C)Cc1ccccc1)CO)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)[NH3+])Cc1ccccc1)C)CCC(=O)N | 35 | 4.455932 | CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])CCC(=O)O)[C@@H](C)O)C(=O)N[C@H](C(=O)O)C(C)C | -1.314284 |
ETLVRPKPELLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLV | CCOc1cc2c(cc1OCC)CC(=O)N([C@H]2c1ccc(cc1)Cl)c1ccc(cc1OCc1[nH]nnn1)C | 0.38 | 6.420217 | CCOc1cc2c(cc1OCC)[C@H](c1ccc(Cl)cc1)N(c1ccc(C)cc1OCc1nnn[nH]1)C(=O)C2 | -0.055023 |
IICRDVARGYENVPIPCVNGVDGEPCPEDYKYISENCETSTMNIDRNITHLQHCTCVDDCSSSNCLCGQLSIRCWYDKDGRLLQEFNKIEPPLIFECNQACSCWRNCKNRVVQSGIKVRLQLYRTAKMGWGVRALQTIPQGTFICEYVGELISDAEADVREDDSYLFDLDNKDGEVYCIDARYYGNISRFINHLCDPNIIPVRVFMLHQDLRFPRIAFFSSRDIRTGEELGFDYGDRFWDIKSKYFTCQCGSEKCKHSAEAIALEQS | COc1cc2c(N[C@@H]3CC[N@H+](CC3)C)nc(nc2cc1OC)N1CCOCC1 | 0.445 | 6.35164 | COc1cc2nc(N3CCOCC3)nc(NC3CC[NH+](C)CC3)c2cc1OC | -0.098986 |
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSM | Clc1ccc2c(c1)ccc(c2)S(=O)(=O)C[C@H](C(=O)N1CC[C@H](CC1)N1CCCNC1=O)O | 0.0035 | 8.455932 | O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCCNC2=O)CC1 | 1.250031 |
NPWTEYMAKYDIEEVHGSGIRVDLGEDAEVAGTQYRLPSGKCPVFGKGIIIETFLKPVATGKDGGFAFPPTNPLISPMTLNGMRDFYKNNEYVKNLDELTLCSRHAGNMNPDNNSNYKYPAVYDYNDKKCHILYIAAQENNCFRPAKDKLFENYTYLSKNVVDNWEEVCPRKNLENAKFGLWVDGNCEDIPHVNEFSANDLFECNKLVFELSASDQPKKSHGKGYNWGNYNRETQKCEIFNVKPTCLINNSSYIATTALSHPIEVE | CSCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC2=CN=C3[C@@H]2C=CC=C3)NC(=O)[C@]2(CS)ON2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]2N(C(=O)[C@H]3N(C(=O)[C@@H](NC1=O)CO)CCC3)CCC2)CCSC)CCC(=O)N)[C@H](CC)C)[C@H](O)C)[C@H](O)C | 7 | 5.154902 | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC2=CN=C3C=CC=C[C@H]23)NC(=O)[C@]2(CS)ON2C(=O)[C@@H]2CCCN2C1=O | -0.866189 |
GTLSALAVDLGGTNLRVAIVSMKGEIVKKYTQFNPKTYEERINLILQMCVEAAAEAVKLNCRILGVGISTGGRVNPREGIVLHSTKLIQEWNSVDLRTPLSDTLHLPVWVDNDGNCAALAERKFGQGKGLENFVTLITGTGIGGGIIHQHELIHGSSFCAAELGHLVVSLDGPDCSCGSHGCIEAYASGMALQREAKKLHDEDLLLVEGMSAVGALHLIQAAKLGNAKAQSILRTAGTALGLGVVNILHTMNPSLVILSGVLASHYIHIVKDVIRQQALSSVQDVDVVVSDLVDPALLGAASMVLDYT | OC[C@H]1O[C@H](O)[C@H]([C@H]([C@@H]1O)O)NC(=O)C | 2.5 | 5.60206 | CC(=O)N[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O | -0.579526 |
RPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETVRATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQVMSLSTKQSEEGVTFKSHRHMLSPERSIEIQHLLGSDIVMAFDECTPYPATPSRAASSMERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSADALAEIGFDGYAVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGVGKPDDIVGAVERGIDMFDCVLPTRSGRNGQAFTWDGPINIRNARFSEDLKPLDSECHCAVCQKWSRAYIHHLIRAGEILGAMLMTEHNIAFYQQLMQKIRDSISEGRFSQFAQDFRARYF | CCNc1nc(=O)c2c([nH]1)C=C1C(=NC(=N1)NC)C2 | 40.830002 | 4.38902 | CCNc1nc(=O)c2c([nH]1)C=C1N=C(NC)N=C1C2 | -1.35718 |
KLNIDSIIQRLLEVRGSKPGKNVQLQENEIRGLCLKSREIFLSQPILLELEAPLKICGDIHGQYYDLLRLFEYGGFPPESNYLFLGDYVDRGKQSLETICLLLAYKIKYPENFFLLRGNHECASINRIYGFYDECKRRYNIKLWKTFTDCFNCLPIAAIVDEKIFCCHGGLSPDLQSMEQIRRIMRPTDVPDQGLLCDLLWSDPDKDVLGWGENDRGVSFTFGAEVVAKFLHKHDLDLICRAHQVVEDGYEFFAKRQLVTLFSAPNYLDVYNNAGAMMSVDETLMCSFQILKP | CC1=C[C@]2(O[C@@H](C1)[C@@H](/C=C/[C@H]1CC[C@]3(O1)CC[C@@H]1[C@@H](O3)[C@H](O)C(=C)[C@H](O1)[C@H](C[C@@H]([C@H]1O[C@@]3(CCCCO3)CC[C@H]1C)C)O)C)O[C@@H](CC[C@H]2O)C[C@](C(=O)O)(O)C | 0.097 | 7.013228 | C=C1[C@@H]([C@@H](O)C[C@H](C)[C@H]2O[C@@]3(CCCCO3)CC[C@H]2C)O[C@@H]2CC[C@@]3(CC[C@H](/C=C/[C@@H](C)[C@@H]4CC(C)=C[C@@]5(O[C@H](C[C@@](C)(O)C(=O)O)CC[C@H]5O)O4)O3)O[C@H]2[C@@H]1O | 0.325144 |
EIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLKPGTMSPEAFLQEAQVMKKLRHEKLVQLYAVVSEEPIYIVTEYMSKGSLLDFLKGEMGKYLRLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGFPIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGYRMPCPPECPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYFTSTEPQYQPGENL | O=C1/C=C\C(=O)N[C@@H](CCCc2ccccc2)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](C(=O)NCC[C@H](N1)C(=O)N)CCCNC(=O)c1nccnc1 | 3.1 | 5.508638 | NC(=O)[C@@H]1CCNC(=O)[C@H](CCCNC(=O)c2cnccn2)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CCCc2ccccc2)NC(=O)/C=C\C(=O)N1 | -0.639417 |
GTSQVINGEMQFYARAKLFYQEVPATEEGMMGNFIELSSPDIQASQKFLRKFVGGPGRAGTDCALDCGSGIGRVSKHVLLPVFNSVELVDMMESFLLEAQNYLQVKGDKVESYHCYSLQEFTPPFRRYDVIWIQWVSGHLTDKDLLAFLSRCRDGLKENGIIILKDNVAREGCILDLSDSSVTRDMDILRSLIRKSGLVVLGQEKQDGFPEQCIPVWMFALH | OC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)NC)CCCNC(=N)N)CCCC[NH3+])[NH3+] | 18 | 4.744728 | CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CO | -1.129144 |
EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEK | CCNC(=O)c1sc2c(c1)c(nc(n2)N)c1ccc(cc1Cl)Cl | 0.23 | 6.638272 | CCNC(=O)c1cc2c(-c3ccc(Cl)cc3Cl)nc(N)nc2s1 | 0.084768 |
DQQYECVAEIGEGAYGKVFKARDLKNGGRFVALKRVRPLSTIREVAVLRHLETFEHPNVVRLFDVCTKLTLVFEHVDQDLTTYLDKVPEPGVPTETIKDMMFQLLRGLDFLHSHRVVHRDLKPQNILVTSSGQIKLADFGLVTLWYRAPEVLLQSSYATPVDLWSVGCIFAEMFRRKPLFRGSSDVDQLGKILDVIGLPGEEDWPRDVALPRQAFKSAQPIEKFVTDIDELGKDLLLKCLTFNPAKRISAYSALSHPYFQ | CC(=O)c1c(C)c2cnc(nc2n(c1=O)C1CCCC1)Nc1ccc(cn1)N1CC[NH2+]CC1 | 0.0401 | 7.396856 | CC(=O)c1c(C)c2cnc(Nc3ccc(N4CC[NH2+]CC4)cn3)nc2n(C2CCCC2)c1=O | 0.57108 |
YRYTGKLRPHYPLMPTRPVPSYIQRPDYADHPLGMSESEQALKGTSQIKLLSSEDIEGMRLVCRLAREVLDVAAGMIKPGVTTEEIDHAVHLACIARNCYPSPLNYYNFPKSCCTSVNEVICHGIPDRRPLQEGDIVNVDITLYRNGYHGDLNETFFVGEVDDGARKLVQTTYECLMQAIDAVKPGVRYRELGNIIQKHAQANGFSVVRSYCGHGIHKLFHTAPNVPHYAKNKAVGVMKSGHVFTIEPMICEGGWQDETWPDGWTAVTRDGKRSAQFEHTLLVTDTGCEILTRRLDSARPHFMS | [NH3+][C@H](P(=O)(O)O)c1ccccc1 | 500 | 3.30103 | [NH3+][C@@H](c1ccccc1)P(=O)(O)O | -2.054668 |
TVFRQENVDDYYDTGEELGSGQFAVVKKCREKSTGLQYAAKFIKKRRTKSSRRGVSREDIEREVSILKEIQHPNVITLHEVYENKTDVILILELVAGGELFDFLAEKESLTEEEATEFLKQILNGVYYLHSLQIAHFDLKPENIMLLDRNVPKPRIKIIDFGLAHKIDFGNEFKNIFGTPEFVAPEIVNYEPLGLEADMWSIGVITYILLSGASPFLGDTKQETLANVSAVNYEFEDEYFSNTSALAKDFIRRLLVKDPKKRMTIQDSLQHPWIKPK | S=C=N[Ru]123([S@@H]4CC[S@H]2CC[S@H]1CC4)N1C=C(F)C=c2c1c1n3c3=CC=C(Cc3c1c1c2C(=O)NC1=O)OC(C)C | 0.002 | 8.69897 | CC(C)OC1=CC=c2c(c3c4c(c5c6c3n2[Ru]23(N=C=S)(N6C=C(F)C=5)[S@H]5CC[S@@H]2CC[S@@H]3CC5)C(=O)NC4=O)C1 | 1.405838 |
DKNELVQKAKLAEQAERYDDMAACMKSVTEQGAELSNEERNLLSVAYKNVVGARRSSWRVVSSIEQKTEGAEKKQQMAREYREKIETELRDICNDVLSLLEKFLIPNASQAESKVFYLKMKGDYYRYLAEVAAGDDKKGIVDQSQQAYQEAFEISKKEMQPTHPIRLGLALNFSVFYYEILNSPEKACSLAKTAFDEAIAELDTLSEESYKDSTLIMQLLRDNLTLWTS | CSCC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H]([C@H](OP(=O)(O)O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1[NH2+]CCC1)CCCNC(=N)N)CCCNC(=N)N)CC(=O)N)CC(C)C)C | 0.46 | 6.337242 | CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC[NH2+]1)[C@@H](C)OP(=O)(O)O)C(=O)O | -0.108216 |
TLEQVHLTEDGGVVKTILRKGEGGEENAPKKGNEVTVHYVGKLESSGKVFDSSRERNVPFKFHLGQGEVIKGWDICVASMTKNEKCSVRLDSKYGYGEEGCGESIPGNSVLIFEIELISFRE | CCc1ccccc1NC(=O)CSC1=N[C@@H]2C(=N1)C=CC=N2 | 0.125 | 6.90309 | CCc1ccccc1NC(=O)CSC1=N[C@H]2N=CC=CC2=N1 | 0.254537 |
KDWTQYVNPLMGSQSTFELSTGNTYPAIARPWGMNFWTPQTGKMGDGWQYTYTANKIRGFKQTHQPSPWINDYGQFSIMPIVGQPVFDEEKRASWFAHKGEVATPYYYKVYLAEHDIVTEMTPTERAVLFRFTFPENDHSYVVVDAFDKGSYIKIIPEENKIIGYTTRNSGGVPENFKNYFIIEFDKPFTYKATVENGNLQENVAEQTTDHAGAIIGFKTRKGEQVNARIASSFISFEQAAANMNELGKDNIEQLAQKGKDAWNQVLGKIEVEGGNLDQYRTFYSCLYRSLLFPRKFYELDANGQPIHYSPYNGQVLPGYMFTDTGFWDTFRCLFPLLNLMYPSVNKEMQEGLINTYLESGFFPEWASPGHRGCMVGNNSASILVDAYMKGVKVDDIKTLYEGLIHGTENVHPEVSSTGRLGYEYYNKLGYVPYDVKINENAARTLEYAYDDWCIYRLAKELKRPKKEISLFAKRAMNYKNLFDKESKLMRGRNEDGTFQSPFSPLKWGDAFTEGNSWHYTWSVFHDPQGLIDLMGGKEMFVTMMDSVFAVPPIFDDSYYGQVIHEIREMTVMNMGNYAHGNQPIQHMIYLYDYAGQPWKAQYWLRQVMDRMYTPGPDGYCGDEDNGQTSAWYVFSALGFYPVCPGTDEYVMGTPLFKKATLHFENGNSLVIDAPNNSTENFYIDSMSFNGADHTKNYLRHEDLFKGGTIKVDMSNRPNLNRGTKEEDMPYSFSKE | O[C@@H]1C[N@H+]2[C@@H]([C@@H]1O)[C@H](O)CCC2 | 5 | 5.30103 | O[C@@H]1[C@H](O)C[N@@H+]2CCC[C@@H](O)[C@H]12 | -0.77251 |
VETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEK | CCCCn1c(Cc2cc(OC)c(c(c2)OC)OC)nc2c1ncnc2N | 200 | 3.69897 | CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc2c(N)ncnc21 | -1.799557 |
SGSKFRGHQKSKGNSYDVEVVLQHVDTGNSYLCGYLKIKGLTEEYPTLTTFFEGEIISKKHPFLTRKWDADEDVDRKHWGKFLAFYQYAFNSDDFDYEELKNGDYVFMRWKEQFLVPDHTIKDISGASFAGFYYICFQKSAASIEGYYYHRSSEWYQSLNLTHV | CC(C[C@@H](C(=O)N[C@H](C(=O)O)CC1=CN=C2[C@@H]1C=CC=C2)NC(=O)CNC(=O)[C@@H]1CCC[NH2+]1)C | 2.5 | 5.60206 | CC(C)C[C@H](NC(=O)CNC(=O)[C@@H]1CCC[NH2+]1)C(=O)N[C@@H](CC1=CN=C2C=CC=C[C@H]12)C(=O)O | -0.579526 |
KTPDDVFKLAKDEKVEYVDVRFCDLPGIMQHFTIPASAFDKSVFDDGLAFDGSSIRGFQSIHESDMLLLPDPETARIDPFRAAKTLNINFFVHDPFTLEPYSRDPRNIARKAENYLISTGIADTAYFGAEAEFYIFDSVSFDSRANGSFYEVDAISGWWNTGAATEADGSPNRGYKVRHKGGYFPVAPNDQYVDLRDKMLTNLINSGFILEKGHHEVGSGGQAEINYQFNSLLHAADDMQLYKYIIKNTAWQNGKTVTFMPKPLFGDNGSGMHCHQSLWKDGAPLMYDETGYAGLSDTARHYIGGLLHHAPSLLAFTNPTVNSYKRLVPGYEAPINLVYSQRNRSACVRIPITGSNPKAKRLEFRSPDSSGNPYLAFSAMLMAGLDGIKNKIEPQAPVDKDLYELPPEEAASIPQTPTQLSDVIDRLEADHEYLTEGGVFTNDLIETWISFKRENEIEPVNIRPHPYEFALYYDV | COc1ccc2c(c1)ccc(c2)[C@H]1N=C(N=C1c1ccnc(c1)N)C(C)(C)C | 0.049 | 7.309804 | COc1ccc2cc([C@H]3N=C(C(C)(C)C)N=C3c3ccnc(N)c3)ccc2c1 | 0.515273 |
VPAWDSDIIFKCLCYFHTLYPGLIPLETFPPATIFNFKQKIISILEDKKAVLRGEPIKGPLPICCSKENYRRHLQRTTLLPVFMWYHPTPKTLSDTMQTMKQLAIKGSVGASHWLLVIVDIQARRLVYFDSLYNYVMPPENMKKELQSFAQQLDQVYPAYDSKKFSVKIAAKEVIQRGSGSSCGAWCCQFLHWYLKDPLTDALNDLPVDSVERHENLASFVQACEAAVQDLPELSWPEA | CC[C@@H]([C@@H](C(=O)NCc1ccnc(n1)C=N)NC(=O)[C@H](c1cc(Cl)cc(c1)Cl)[NH+](C)C)C | 204 | 3.69037 | CC[C@H](C)[C@H](NC(=O)[C@H](c1cc(Cl)cc(Cl)c1)[NH+](C)C)C(=O)NCc1ccnc(C=N)n1 | -1.80507 |
AMANNSSVANKVCLIVIDGWGVSEDPYGNAILNAQTPVMDKLCSGNWAQIEAHGLHVGLPEGLMGNSEVGHLNIGAGRVIYQDIVRINLAVKNNKFVTNESLVDACDRAKNGNGRLHLAGLVSDGGVHSHIDHMFALVKAIKELGVPELYLHFYGDGRDTSPNSGVGFLEQTLEFLEKTTGYGKLATVVGRYYAMDRDNRWERINVAYEAMIGGVGETSDEAGVVEVVRKRYAADETDEFLKPIILQGEKGRVQNDDTIIFFDYRADRMREISAAMGMDRYKDCNSKLAHPSNLQVYGMTQYKAEFPFKSLFPPASNKNVLAEWLAEQKVSQFHCAETEKYAHVTFFFNGGLEKQFEGEERCLVPSPKVATYDLQPEMSAAGVADKMIEQLEAGTHPFIMCNFAPPDMVGHTGVYEAAVKACEATDIAIGRIYEATQKHGYSLMVTADHGNAEKMKAPDGGKHTAHTCYRVPLTLSHPGFKFVDPADRHPALCDVAPTVLAIMGLPQPAEMTGVSIVQKIKLAAALEHHH | Oc1ccc(cc1)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(cc2)O)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CSC[C@H](NC1=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O)CC(C)C)Cc1ccc(cc1)O)Cc1ccc(cc1)O)CC(=O)O | 0.000933 | 9.030118 | CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O | 1.61813 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFG | NC(=N)NCCC[C@@H](C(=O)N1CC[C@H](C[C@@H]1C(=O)O)C)NS(=O)(=O)c1cccc2c1NC[C@H](C2)C | 0.039 | 7.408936 | C[C@@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1 | 0.578824 |
KDAWEIPRESLRLEVKLGQGGEVWMGTWNGTTRVAIKTLKPTMSPEAFLQEAQVMKKLRHEKLVQLYAVVSEIYIVTEYMSKGSLLDFLKGEMGKYLRLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGPIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGYRMPCPPECPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYFTSTEPQYQPGENL | O=C(Nc1cccc(c1)C(F)(F)F)Nc1cccc(c1)Cc1nn(c2c1c(N)ncn2)C1CCCC1 | 0.48 | 6.318759 | Nc1ncnc2c1c(Cc1cccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c1)nn2C1CCCC1 | -0.120065 |
TRELQSLAAAVVPSAQTLKITDFSFSDFELSDLETALCTIRMFTDLNLVQNFQMKHEVLCRWILSVKKNYRKNVAYHNWRHAFNTAQCMFAALKAGKIQNKLTDLEILALLIAALSHDLDHRGVNNSYYCHSIMEHHHFDQCLMILNSPGNQILSGLSIEEYKTTLKIIKQAILATDLALYIKRRGEFFELIRKNQFNLEDPHQKELFLAMLMTACDLSAITKPWPIQQRIAELVATEFFDQGDRERKELNIEPTDLMNREKKNKIPSMQVGFIDAICLQLYEALTHVSEDCFPLLDGCRKNRQKWQALAEQQ | O=C1CN(C)C(=O)[C@@H]2N1[C@H](c1ccc3c(c1)OCO3)C1=C(C2)C2=CC=CCC2=N1 | 0.0009 | 9.045757 | CN1CC(=O)N2[C@H](CC3=C(N=C4CC=CC=C43)[C@H]2c2ccc3c(c2)OCO3)C1=O | 1.628156 |
EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVQKTVETQVAELIGTNAIAPFLLTMSFAQRQSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA | Oc1cccc(c1)c1oc2ccc(cc2c(=O)c1O)O | 4.3 | 5.366531 | O=c1c(O)c(-c2cccc(O)c2)oc2ccc(O)cc12 | -0.730518 |
KKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF | C1CCC2(C[NH2+]1)CCN(CC2)c1nc[nH]c2-c1ncn2 | 0.08 | 7.09691 | c1nc2[nH]cnc(N3CCC4(CCC[NH2+]C4)CC3)c-2n1 | 0.378791 |
ASSGYRSVVYFVNWAIYGRNHNPQDLPVERLTHVLYAFANVRPETGEVYMTDSWADIEKHYPGDSWSDTGNNVYGCIKQLYLLKKQNRNLKVLLSIGGWTYSPNFAPAASTDAGRKNFAKTAVKLLQDLGFDGLDIDWEYPENDQQANDFVLLLKEVRTALDSYSAANAGGQHFLLTVASPAGPDKIKVLHLKDMDQQLDFWNLMAYDYAGSFSSLSGHQANVYNDTSNPLSTPFNTQTALDLYRAGGVPANKIVLGMPLYGRSFANTDGPGKPYNGVGQGSWENGVWDYKALPQAGATEHVLPDIMASYSYDATNKFLISYDNPQVANLKSGYIKSLGLGGAMWWDSSSDKTGSDSLITTVVNALGGTGVFEQSQNELDYPVSQYDNLRNGMQT | CNC(=O)NC(=N)NCCC[C@@H](C(=O)NC)NC(=O)C | 81 | 4.091515 | CNC(=O)NC(=N)NCCC[C@H](NC(C)=O)C(=O)NC | -1.547904 |
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGAWAGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHDEFRTAAVEGPFVTLDMEDCGYN | [NH3+]C[C@@H](Oc1cccc(c1)C[N@@H+]1CC[C@]2(CC1)C(=NC(=O)N2c1cccc(c1)F)NC1CCCCC1)C | 0.18 | 6.744728 | C[C@@H](C[NH3+])Oc1cccc(C[NH+]2CCC3(CC2)C(NC2CCCCC2)=NC(=O)N3c2cccc(F)c2)c1 | 0.153014 |
MKFSEKWLRSWANPQVSHDELVARLSMVGLEVDADLPVAGAFSGVVVGEVLSTEQHPDADKLRVCQVSNGSETFQVVCGAPNVRAGLKIPFAMIGAELPDDFKIKKAKLRGVESFGMLCSAKELQISEENAGLLELPADAPVGQDVRTYLELADYTIEVGLTPNRGDCLSLAGLAREVSAIYDVPLAPVAVDAVAAQHDETRPVELAAPAACPRYLGRVIRNVDLSRPTPLWMVERLRRSDIRSIDPVVDVTNYVMIELGQPMHAFDLAEINGGVRVRMAEDGEKLVLLDGQEITLRADTLVIADHQRALAIAGVMGGEHSGVSDSTRDLFLEAAFFDTIALAGKARSYGLHTDSSHRFERGVDSQLARKAMERATRLILDIVGGEPGPIVEQVSEAHLPKVAPITLRAERVTQMLGMPLDAAEIVRLLQALELTVVADGEGQWSVGVPSHRFDISLEVDLIEELARLYGYNRLPVRYPQARLAPNNKPEARAALPLLRRLLVARGYQEAITFSFIDPALFELFDPGTQPLTLANPISADMAAMRSSLWPGLVKALQHNLNRQQSRVRLFESGLRFVGQLEGLKQEAMLAGAICGKRLPEGWANGRDGVDFFDAKADVEAVLASAGALGDFSFVPGEHPALHPGQTARIEREGRLVGYLGALHPELAKKLDLEQPVFLFELLLAEVVDGHLPKFRELSRFPEVRRDLALLVDQDVPAQDILTQIRAAAGEWLTDLRLFDVYHGKGIDPHRKSLAVGLTWQHPSRTLNDDEVNSTTQNIVTSLEERFNATLR | COc1cccc(c1)c1[nH]nc(c1)C(F)(F)F | 80 | 4.09691 | COc1cccc(-c2cc(C(F)(F)F)n[nH]2)c1 | -1.544446 |
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL | N#Cc1cnn2c1nc(Cl)cc2NC(C)C | 1.5 | 5.823909 | CC(C)Nc1cc(Cl)nc2c(C#N)cnn12 | -0.437303 |
SELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKPWSGVWNASTYPNNCQQYVDEQFPGFSGSEMWNPNREMSEDCLYLNIWVPSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAFGFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGGASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRNLNCNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPTSLESMLNSGNFKKTQILLGVNKDEGSFFLLYGAPGFSKDSESKISREDFMSGVKLSVPHANDLGLDAVTLQYTDWMDDNNGIKNRDGLDDIVGDHNVICPLMHFVNKYTKFGNGTYLYFFNHRASNLVWPEWMGVIHGYEIEFVFGLPLVKELNYTAEEEALSRRIMHYWATFAKTGNPNEPHSQESKWPLFTTKEQKFIDLNTEPMKVHQRLRVQMCVFWNQFLPKLLNAT | O[NH2+]Cc1nc(CCCCNc2c3ccccc3nc3c2cccc3)ccc1O | 0.25 | 6.60206 | O[NH2+]Cc1nc(CCCCNc2c3ccccc3nc3ccccc23)ccc1O | 0.061553 |
DVNTLTRFVMEEGRKARGTGELTQLLNSLCTAVKAISSAVRKAGIAHLYGIAGVKKLDVLSNDLVMNMLKSSFATCVLVSEEDKHAIIVEPEKRGKYVVCFDPLDGSSNIDCLVSVGTIFGIYRKKSTDEPSEKDALQPGRNLVAAGYALYGSATMLVLAMDCGVNCFMLDPAIGEFILVDKDVKIKKKGKIYSLNEGYAKDFDPAVTEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFLYPANKKSPNGKLRLLYECNPMAYVMEKAGGMATTGKEAVLDVIPTDIHQRAPVILGSPDDVLEFLKVYEKHSA | O=C(NS(=O)(=O)c1cccc(c1)Cl)Nc1ncc(s1)Br | 0.33 | 6.481486 | O=C(Nc1ncc(Br)s1)NS(=O)(=O)c1cccc(Cl)c1 | -0.015744 |
QSKSRKIAILGYRSVGKSSLTIQFVEGQFVDSYDPTIENTFTKLITVNGQEYHLQLVDTAGQDEYSIFPQTYSIDINGYILVYSVTSIKSFEVIKVIHGKLLDMVGKVQIPIMLVGNKKDLHMERVISYEEGKALAESWNAAFLESSAKENQTAVDVFRRIILEAEKLE | CN(C(=O)c1ccc(cc1)Cn1c(cc2c1cc(Sc1ccc(c(c1)Cl)Cl)cc2Br)C(=O)O)C | 2.1 | 5.677781 | CN(C)C(=O)c1ccc(Cn2c(C(=O)O)cc3c(Br)cc(Sc4ccc(Cl)c(Cl)c4)cc32)cc1 | -0.530983 |
VTYNLEKRPTTIVLINDTPLNVLLDTGADTSVLTTAHYNRLKYRGRKYQGTGIGGVGGNVETFSTPVTIKKKGRHIKTRMLVADIPVTILGRDILQDLGAKLVL | OC[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CS(=O)(=O)C(C)(C)C)Cc1cccc2c1cccc2)Cc1ccccc1 | 0.0001 | 10 | CC(C)[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(=O)N[C@H](CO)Cc1ccccc1 | 2.239901 |
MFENITATTADPILGLADLFRADERPGKIDLGIGVYKDETGKTPVLTSVKKAEQYLLENETTKNYLGIDGIPEFGRCTQELLFGKGSALINDKRARTAQTPGGSGALRVAADFLAKNTSVKRVWVSNPSWPNHKSVFNSAGLEVREYAYYDAENHTLDFDALINSLNEAQAGDVVLFHGCCHNPTGIDPTLEQWQTLAQLSVEKGWLPLFDFAYQGFARGLEEDAEGLRAFAAMHKELIVASSYSKNFALYNERVGACTLVAADSETVDRAFGQMKAAIRANYSSPPAHGASVVATILSNDALRAIWEQELTDMRQRIQRMRQLFVNTLQEKGANRDFSFIIKQNGMFSFSGLTKEQVLRLREEFGVYAVASGRVNVAGMTPDNMAPLCEAIVAVL | OC(=O)CCc1ccccc1 | 410 | 3.387216 | O=C(O)CCc1ccccc1 | -1.999416 |
MDDIYKAAVEQLTEEQKNEFKAAFDIFVLGAEDGSISTKELGKVMRMLGQNPTPEELQEMIDEVDEDGSGTVDFDEFLVMMVRSMKDDSKGKFKRPTLRRVRISADAMMQALLGARAKGH | Cc1cccc(c1)Nc1ccccc1 | 30 | 4.522879 | Cc1cccc(Nc2ccccc2)c1 | -1.271366 |
LGSPEFMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL | Nc1nc(sc1C(=O)c1ccccc1N(=O)=O)Nc1ccc(cc1)S(=O)(=O)N | 0.02 | 7.69897 | Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)c1ccccc1[N+](=O)[O-] | 0.764759 |
IPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVVN | Clc1ccc2c(c1)NC(=O)[C@]12[N@@H+](C[C@H]([C@@H]1c1cccc(c1)Cl)[NH3+])CC(C)(C)C | 0.819 | 6.086716 | CC(C)(C)C[N@@H+]1C[C@@H]([NH3+])[C@H](c2cccc(Cl)c2)[C@]12C(=O)Nc1cc(Cl)ccc12 | -0.268823 |
KTEQEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFKIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFTDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMVETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIMEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADLVHPDAQDILDTLEDNREWYQSTIP | COc1ccc(cc1OC1CCCC1)c1ccn(n1)CCC(=O)N1C[C@@H](C)O[C@@H](C1)C | 16 | 4.79588 | COc1ccc(-c2ccn(CCC(=O)N3C[C@@H](C)O[C@H](C)C3)n2)cc1OC1CCCC1 | -1.096351 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHSFQVTFDDSQDKAVLKGGPLDGTYRLLQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDVGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTEGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLAECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | O=C1Nc2c(Cl)cccc2S(=O)(=O)N1 | 0.0282 | 7.549751 | O=C1Nc2c(Cl)cccc2S(=O)(=O)N1 | 0.669098 |
GCRHVAIIMDGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANNGIEALTLYAFSSELMELFVWALDSEVKSLHRHNVRLRIIGDTSRFNSRLQERIRKSEALTAGNTGLTLNIAANYGGRWDIVQGVRQLAEKVQQGNLQPDQIDEEMLNQHVCMHELAPVDLVIRTGGEHRISNFLLWQIAYAELYFTDVLWPDFDEQDFEGALNAFAN | O=C(c1ccc(cc1)c1ccccc1)Nc1cccc(c1)Oc1ccc(c(c1)C(=O)O)C(=O)O | 3.2 | 5.49485 | O=C(Nc1cccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)c1)c1ccc(-c2ccccc2)cc1 | -0.648256 |
VEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRCPENIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKG | [NH3+]C[C@@H](CNc1ccc(c2c1nccc2)N(=O)=O)O | 27.299999 | 4.563838 | [NH3+]C[C@H](O)CNc1ccc([N+](=O)[O-])c2cccnc12 | -1.245108 |
AEAGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKV | CC(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H](NC(=O)[C@H]2N(C(=O)[C@@H](NC1=O)Cc1[nH]cnc1)CCC2)CCC(=O)N)C(=O)N | 0.67 | 6.173925 | CC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC1=O | -0.212915 |
QVLEGLDAVRKRPGMYIGSTDGAGLHHLVWEIVDNAVDEALSGFGDRIDVTINKDGSLTVQDHGRGMPTGMHAMGIPTVEVIFTILHAVGSSVVNALSSWLEVEITRDGAVYKQRFENGGKPVTTLKKIGTALKSKTGTKVTFMPDATIFSTTDFKYNTISERLNESAFLLKNVTLSLTDKRTDEAIEFHYEN | C/C=C\NC(=O)Nc1nc2c(s1)n(CCC(C)C)c(=O)c(c2)c1cccnc1 | 0.05 | 7.30103 | C/C=C\NC(=O)Nc1nc2cc(-c3cccnc3)c(=O)n(CCC(C)C)c2s1 | 0.509648 |
QVQLQQPGAELVKPGASVKLSCKASGYTFTSYWMHWVKQRPGRGLEWIGRIDPNSGGTAYNEKFKSKATLTVDKPSSTAYMQLSSLTSEDSAVYYCARYDYYGGSYFDYWGGQTTLTVSSAKTTPPSVYPLAPGSSMVTLGCLVKGYFPEPVTVVWNSGSLSSGVHTFPAVLQQGLYTLSSSVTVPSSPWPSETVTCNVAHPASSTAVDKAIVPR | CC[C@@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H]([C@H](CC)C)C(=O)N)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](CC1=CN=C2[C@@H]1C=CC=C2)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)[NH3+])CC(C)C)C)C | 0.38 | 6.420217 | CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC1=CN=C2C=CC=C[C@H]12)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])CC(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)C(N)=O | -0.055023 |
APAAVDWRARGAVTAVKDQGQCGSCWAFSAIGNVECQWFLAGHPLTNLSEQMLVSCDKTDSGCSGGLMNNAFEWIVQENNGAVYTEDSYPYASGEGISPPCTTSGHTVGATITGHVELPQDEAQIAAWLAVNGPVAVAVDASSWMTYTGGVMTSCVSEQLDHGVLLVGYNDSAAVPYWIIKNSWTTQWGEEGYIRIAKGSNQCLVKEEASSAVVG | OCC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1cccnc1)CCc1ccccc1 | 0.0646 | 7.189767 | O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)CO)OCc1cccnc1 | 0.43832 |
TLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGE | COc1nc2c(n1[C@@H]1C[C@H](C1)Nc1nc3c(s1)cccc3)nccc2 | 0.0022 | 8.657578 | COc1nc2cccnc2n1[C@H]1C[C@H](Nc2nc3ccccc3s2)C1 | 1.379302 |
ATSWTMTAEQPDANYLTQNARQFADEVKAATAGALEIKVQSNSTLLKRPEVKRGVQQGVVQIGEVLVSALGNEDPLFEIDSVPFLASSFNESEKLWKATRPLLAQRLDKQGIVLVYGSPWPPQGIYTKKPVAALADLKGTRFRAYSASTSHMAALMGAVPTTVQTPEVPQAFSTGVIDAMLTSPATGVDSQAWDYVKYYYDAQAFIPQSFVIANKRAFQRLPAEVRQAVLDAGAKAEIRGWQTARAKTRELTDTLARNGMSVEPLPPQLAKELQAIGATMVSDWSKKAGADGQQLLDAYRK | O=C1CC[C@H](N1)C(=O)O | 0.3 | 6.522879 | O=C1CC[C@@H](C(=O)O)N1 | 0.010792 |
EYPVLQKILIGLILGAIVGLILGHYGYADAVKTYVKPFGDLFVRLLKMLVMPIVFASLVVGAASISPARLGRVGVKIVVYYLLTSAFAVTLGIIMARLFNPGAGIHLAVGGQQFQPKQAPPLVKILLDIVPTNPFGALANGQVLPTIFFAIILGIAITYLMNSENEKVRKSAETLLDAINGLAEAMYKIVNGVMQYAPIGVFALIAYVMAEQGVKVVGELAKVTAAVYVGLTLQILLVYFVLLKIYGIDPISFIKKAKDAMLTAFVTRSSSGTLPVTMRVAKEMGISEGIYSFTLPLGATINMDGTALYQGVCTFFIANALGSHLTVGQQLTIVLTAVLAIMLAMVLESVGLPLTDPNVAAAYAMILGIDAILDMGCTMVNVTGDLTGTAIVAKTE | OC[C@@H](C(=O)O)[NH3+] | 9 | 5.045757 | [NH3+][C@@H](CO)C(=O)O | -0.93616 |
RGSHMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDGGSKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIEIGVTRREVHIYYLEKANKIEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSE | O=C(N1CCC[C@H]1c1[nH]c(=O)c(c(n1)C(=O)NCCOc1ccccc1)O)COc1ccccc1F | 0.44 | 6.356547 | O=C(NCCOc1ccccc1)c1nc([C@@H]2CCCN2C(=O)COc2ccccc2F)[nH]c(=O)c1O | -0.09584 |
MLTPGNPKWERTNLTYRIRNYTPQLSEAEVERAIKDAFELWSVASPLIFTRISQGEADINIAFYQRDHGDNSPFDGPNGILAHAFQPGQGIGGDAHFDAEETWTNTSANYNLFLVAAHEFGHSLGLAHSSDPGALMYPNYAFRETSNYSLPQDDIDGIQAIYG | O=C1C(=N)[C@H](C1=O)[N@@H+]1CCc2c(C1)cc(cc2)CNC(=O)c1nc2sc3c(c2c(=O)[nH]1)CCS(=O)(=O)C3 | 0.057 | 7.244125 | N=C1C(=O)C(=O)[C@@H]1[N@@H+]1CCc2ccc(CNC(=O)c3nc4sc5c(c4c(=O)[nH]3)CCS(=O)(=O)C5)cc2C1 | 0.473167 |
MFERFTDRARRVVVLAQEEARMLNHNYIGTEHILLGLIHEGEGVAAKSLESLGISLEGVRSQVEEIIGQGQQAPSGHIPFTPRAKKVLELSLREALQLGHNYIGTEHILLGLIREGEGVAAQVLVKLGAELTRVRQQVIQLLSGYKLAAALE | C/C=C/C[C@@H]1NC(=O)[C@H](CC(C)C)N2[C@H](O)[C@@H](C)C[C@@H](C2=O)N(C)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@]2(N(C1=O)O2)Cc1cn(c2c1cccc2)C([C@H](O)C)(C)C)C)CC(C)C)Cc1ccc(c(c1)N(=O)=O)O | 0.0634 | 7.197911 | C/C=C/C[C@@H]1NC(=O)[C@H](CC(C)C)N2C(=O)[C@H](C[C@H](C)[C@H]2O)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c([N+](=O)[O-])c2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@]2(Cc3cn(C(C)(C)[C@@H](C)O)c4ccccc34)ON2C1=O | 0.44354 |
LAPRQVLDLEDLVFTQGSHFMANKRCQLPDGSFRRQRKGYEEVHVPALKPKPFGSEEQLLPVEKLPKYAQAGFEGFKTLNRIQSKLYRAALETDENLLLCAPTGAGKTNVALMCMLREIGKHINMDGTINVDDFKIIYIAPMRSLVQEMVGSFGKRLATYGITVAELTGEISATQIIVCTPEKWDIITRKGGERTYTQLVRLIILDEIHLLHDDRGPVLEALVARAIRNIEMTQEDVRLIGLSATLPNYEDVATFLRVDPAKGLFYFDNSFRPVPLEQTYVGITEKKAIKRFQIMNEIVYEKIMEHAGKNQVLVFVHSRKETGKTARAIRDMCLEKDTLGLFLREGSASTEVLRTEAEQCKNLELKDLLPYGFAIHHAGMTRVDRTLVEDLFADKHIQVLVSTATLAWGVNLPAHTVIIKGTQVYSPEKGRWTELGALDILQMLGRAGRPQYDTKGEGILITSHGELQYYLSLLNQQLPIESQMVSKLPDMLNAEIVLGNVQNAKDAVNWLGYAYLYIRMLRSPTLYGISHDDLKGDPLLDQRRLDLVHTAALMLDKNNLVKYDKKTGNFQVTELGRIASHYYITNDTVQTYNQLLKPTLSEIELFRVFSLSSEFKNITVREEEKLELQKLLERVPIPVKESIEEPSAKINVLLQAFISQLKLEGFALMADMVYVTQSAGRLMRAIFEIVLNRGWAQLTDKTLNLCKMIDKRMWQSMCPLRQFRKLPEEVVKKIEKKNFPFERLYDLNHNEIGELIRMPKMGKTIHKYVHLFPKLELSVHLQPITRSTLKVELTITPDFQWDEKVHGSSEAFWILVEDVDSEVILHHEYFLLKAKYAQDEHLITFFVPVFEPLPPQYFIRVVSDRWLSCETQLPVSFRHLILPEKYPPPTELLDLQPLPVSALRNSAFESLYQDKFPFFNPIQTQVFNTVYNSDDNVFVGAPTGSGKTICAEFAILRMLLQSSEGRCVYITPMEALAEQVYMDWYEKFQDRLNKKVVLLTGETSTDLKLLGKGNIIISTPEKWDILSRRWKQRKNVQNINLFVVDEVHLIGGENGPVLEVICSRMRYISSQIERPIRIVALSSSLSNAKDVAHWLGCSATSTFNFHPNVRPVPLELHIQGFNISHTQTRLLSMAKPVYHAITKHSPKKPVIVFVPSRKQTRLTAIDILTTCAADIQRQRFLHCTEKDLIPYLEKLSDSTLKETLLNGVGYLHEGLSPMERRLVEQLFSSGAIQVVVASRSLCWGMNVAAHLVIIMDTQYYNGKIHAYVDYPIYDVLQMVGHANRPLQDDEGRCVIMCQGSKKDFFKKFLYEPLPVESHLDHCMHDHFNAEIVTKTIENKQDAVDYLTWTFLYRRMTQNPNYYNLQGISHRHLSDHLSELVEQTLSDLEQSKCISIEDEMDVAPLNLGMIAAYYYINYTTIELFSMSLNAKTKVRGLIEIISNAAEYENIPIRHHEDNLLRQLAQKVPHKLNNPKFNDPHVKTNLLLQAHLSRMQLSAELQSDTEEILSKAIRLIQACVDVLSSNGWLSPALAAMELAQMVTQAMWSKDSYLKQLPHFTSEHIKRCTDESVFDIDEERNALLQLTDSQIADVARFCNRYPNIELSYEVVDKDSIRSGGPVVVLVQLEREEEVTGPVIAPLFPQKREEGWWVVIGDAKSNSLISIKRLTLQQKAKVKLDFVAPATGAHNYTLYFMSDAYMGCDQEYKFS | O=C1Nc2cc(=O)n(cc2CN1c1cc2O[C@H](CCc2cc1C)c1ncccc1F)Cc1ccccc1 | 5.3 | 5.275724 | Cc1cc2c(cc1N1Cc3cn(Cc4ccccc4)c(=O)cc3NC1=O)O[C@@H](c1ncccc1F)CC2 | -0.788733 |
QISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFNLKDFNVGGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSKFGCRDPVRTNFDAFPDKVAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKTCAYTNHTVIPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDVDRLRRMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEPHKFQNKTNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKLLSYVDDEAFIRDVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRIHEYKRQLLNCLHVITLYNRIKKEPNKFVVPRTVMIGGKPAPGYHMAKMIIKLITAIGDVVNHDPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTEASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRLDQRGYNAQEYYDRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFADYEEYVKCQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWGVEPSRQRLPAPDEKIP | OC[C@@H]1[C@@H](O)[C@H](O)[C@H](c2n1nnn2)O | 700 | 3.154902 | OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nnnn21 | -2.148347 |
SKRRFSSEHPDPVETSIPEQAAEIAEELSKQHPLPSEEPLVHHDAGEFKGLQRHHTSAEEAQKLEDGKINPFTGREFTPKYVDILKIRRELPVHAQRDEFLKLYQNNQIMVFVGETGSGKTTQIPQFVLFDEMPHLENTQVACTQPRRVAAMSVAQRVAEEMDVKLGEEVGYSIRFENKTSNKTILKYMTDGMLLREAMEDHDLSRYSCIILDEAHERTLATDILMGLLKQVVKRRPDLKIIIMSATLDAEKFQRYFNDAPLLAVPGRTYPVELYYTPEFQRDYLDSAIRTVLQIHATEEAGDILLFLTGEDEIEDAVRKISLEGDQLVREEGCGPLSVYPLYGSLPPHQQQRIFEPAPESHNGRPGRKVVISTNIAETSLTIDGIVYVVDPGFSKQKVYNPRIRVESLLVSPISKASAQQRAGRAGRTRPGKCFRLYTEEAFQKELIEQSYPEILRSNLSSTVLELKKLGIDDLVHFDFMDPPAPETMMRALEELNYLACLDDEGNLTPLGRLASQFPLDPMLAVMLIGSFEFQCSQEILTIVAMLSVPNVFIRPTKDKKRADDAKNIFAHPDGDHITLLNVYHAFKSDEAYEYGIHKWCRDHYLNYRSLSAADNIRSQLERLMNRYNLELNTTDYESPKYFDNIRKALASGFFMQVAKKRSGGYITVKDNQDVLIHPSTVLGHDAEWVIYNEFVLTSKNYIRTVTSVRPEWLIEIAPAYYDLSNFQKGDVKLSLERIKEKVDR | NC1=CCN(C(=O)N1)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO[P@](=O)(OP(=O)(O)O)O | 25 | 4.60206 | NC1=CCN([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)C(=O)N1 | -1.220605 |
TLRAAVFDLDGVLALPAVFGVLGRTEEALALPRGLLNDAFQKGGPEGATTRLMKGEITLSQWIPLMEENCRKCSETAKVCLPKNFSIKEIFDKAISARKINRPMLQAALMLRKKGFTTAILTNTWLDDRAERDGLAQLMCELKMHFDFLIESCQVGMVKPEPQIYKFLLDTLKASPSEVVFLDDIGANLKPARDLGMVTILVQDTDTALKELEKVTGIQLLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRGHIEDCGHWTQMDKPTEVNQILIKWLDSDARN | Nc1nonc1c1ccccc1 | 206.399994 | 3.68529 | Nc1nonc1-c1ccccc1 | -1.808326 |
ANQFYSVEVGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKKLSRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLVMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLARTAGTSFMMTPYVVTRYYRAPEVILGMGYKENVDIWSVGCIMGEMVRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVENRPKYAGLTFPKLFPDSLFPNKLKASQARDLLSKMLVIDPAKRISVDDALQHPYINVWYDPAEVEAPPPQIYDKQLDEREHTIEEWKELIYKEVMN | OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)CC(C)C)CC(=O)O)CC(C)C)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)[NH3+])CCCNC(=N)N | 6.76 | 5.170053 | CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C(C)C)C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O | -0.856476 |
KRRVVVTGLGMLSPVGNTVESTWKALLAGQSGISLIDHFDTSAYATKFAGLVKDFNCEDIISRKEQRKMDAFIQYGIVAGVQAMQDSGLEITEENATRIGAAIGSGIGGLGLIEENHTSLMNGGPRKISPFFVPSTIVNMVAGHLTIMYGLRGPSISIATAATSGVHNIGHAARIIAYGDADVMVAGGAEKASTPLGVGGFGAARALSTRNDNPQAASRPWDKERDGFVLGDGAGMLVLEEYEHAKKRGAKIYAELVGFGMSSDAYHMTSPPENGAGAALAMANALRDAGIEASQIGYVNAHGTSTPAGDKAEAQAVKTIFGEAASRVLVSSTKSMTGHLLGAAGAVESIYSILALRDQAVPPTINLDNPDEGCDLDFVPHEARQVSGMEYTLCNSFGFGGTNGSLIFKKI | O=C(N[C@H]1C(=O)CC=C(C1=O)C(=O)O)CC[C@]1(C)C(=O)C=C[C@]23[C@@H]1C[C@H](CC2)C(=C)C3 | 0.113 | 6.946921 | C=C1C[C@@]23C=CC(=O)[C@@](C)(CCC(=O)N[C@H]4C(=O)CC=C(C(=O)O)C4=O)[C@H]2C[C@@H]1CC3 | 0.282636 |
IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVGYGDSQRPICLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV | COC(=O)Nc1ccc(cc1)NC(=O)[C@H]1N(CCc2c1cccc2)C(=O)/C=C/c1c(F)c(Cl)ccc1n1cnnn1 | 0.11 | 6.958607 | COC(=O)Nc1ccc(NC(=O)[C@@H]2c3ccccc3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1 | 0.290128 |
AEYVRALFDFNGNDEEDLPFKKGDILRIRDKPEEQWWNAEDSEGKRGMIPVPYVEKY | [NH3+]CCCC[C@@H](C(=O)N[C@@H](CCCC[NH3+])C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]1)C)CC(C)C | 1.9 | 5.721246 | CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C)CCCC[NH3+] | -0.503118 |
EPEWTYPRLSCQGSTFQKALLISPHRFGEIKGNSAPLIIREPFVACGPKECRHFALTHYAAQPGGYYNGTRKDRNKLRHLVSVKLGKIPTVENSIFHMAAWSGSACHDGREWTYIGVDGPDNDALVKIKYGEAYTDTYHSYAHNILRTQESACNCIGGDCYLMITDGSASGISKCRFLKIREGRIIKEILPTGRVEHTEECTCGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTKTYLDTPRPDDGSIAGPCESNGDKWLGGIKGGFVHQRMASKIGRWYSRTMSKTNRMGMELYVRYDGDPWTDSDALTLSGVMVSIEEPGWYSFGFEIKDKKCDVPCIGIEMVHDGGKDTWHSAATAIYCLMGSGQLLWDTVTGVDMAL | OCC1(CO)CCC(=O)N1c1ccc(cc1NC(=N)N)C(=O)O | 8 | 5.09691 | N=C(N)Nc1cc(C(=O)O)ccc1N1C(=O)CCC1(CO)CO | -0.903367 |
VKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF | O=C([C@@H](CC1=CN=C2[C@H]1C=CC=C2)[NH3+])N1CCN(CC1)c1ncnc2c1[C@H](C)SC2 | 0.742 | 6.129596 | C[C@@H]1SCc2ncnc(N3CCN(C(=O)[C@H]([NH3+])CC4=CN=C5C=CC=C[C@@H]45)CC3)c21 | -0.241334 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPANIIGRNLLTQIGATLNF | OC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[NH2+]C[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)[NH3+])CC(=O)N)Cc1ccccc1)CCC(=O)N | 28.200001 | 4.549751 | CC(C)C[C@H]([NH2+]C[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(N)=O | -1.254139 |
VIDPSELTFVQEIGSGLVHLGYWLNKDKVAIKTIMSEEDFIEEAEVMMKLSHPKLVQLYGVCLEQAPICLVFEFMEHGCLSDYLRTQRGLFAAETLLGMCLDVCEGMAYLEEACVIHRDLAARNCLVGENQVIKVSDFGMTPVKWASPEVFSFSRYSSKSDVWSFGVLMWEVFSEGKIPYENRSNSEVVEDISTGFRLYKPRLASTHVYQIMNHCWKERPEDRPAFSRLLRQLAEIAESG | C[NH+](Cc1ccc(cc1)[C@H]1C[C@@H]1C(=O)Nc1nc2c(s1)cc(cc2)c1cccnc1)C | 0.0084 | 8.075721 | C[NH+](C)Cc1ccc([C@H]2C[C@@H]2C(=O)Nc2nc3ccc(-c4cccnc4)cc3s2)cc1 | 1.006286 |
ISGILASPGIAFGKALLLKEDEIVIDRKKISADQVDQEVERFLSGRAKASAQLETIKTKAGETFGEEKEAIFEGHILLEDEELEQEIIALIKDKHTADAAAHEVIEGQASALEELDDEYLKERAADVRDIGKRLLRNILGLKIIDLSAIQDEVILVAADLTPSETAQLNLKKVLGFITDAGGRTSTSIARSLELPAIVGTGSVTSQVKNDDYLILDAVNNQVYVNPTNEVIDKRAVQEQVASEKAELAKLKDLPAITLDGHQVEVCANIGTVRDVEGAERNGAEGVGLYRTEFLFDRDALPTEEEQFAAYKAVAEACGSQAVIVRTDIGGDKELPYNFPKEENPFLGWRAIRIADRREILRDQLRAILRASAFGKLRIFPIISVEEVRALRKEIEIYKQELRDEGKAFDESIEIGVVETPAAATIARHLAKEVDFFSIGTNDLTQYTLAVDRGNDISHLYQPSPSVLNLIKQVIDASHAEGKWTGCGELAGDERATLLLLGGLDEFSSAISIPRIKKIIRNTNFEDAKVLAEQALAQPTTDELTLVNKFIEEKT | OC(=O)C(=O)O | 280 | 3.552842 | O=C(O)C(=O)O | -1.893236 |
LESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLHS | N#CC1=CC=NC2=NC(=C[C@@H]12)c1ccc(cc1)N1CC[NH2+]CC1 | 2.5 | 5.60206 | N#CC1=CC=NC2=NC(c3ccc(N4CC[NH2+]CC4)cc3)=C[C@@H]12 | -0.579526 |
PQITLWKRPLVTIRIGGQLKEALLNTGADDTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPVEILGHKAIGTVLVGPTPVNIIGRNLLTQIGMTLNFPQITLWKRPLVTIRIGGQLKEALLNTGADDTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPVEILGHKAIGTVLVGPTPVNIIGRNLLTQIGMTLNF | OC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)O)C(C)C)Cc1ccc(cc1)O)Cc1ccccc1)[C@H](O)C)NC(=O)[C@@H]([NH3+])C | 4.43 | 5.353596 | CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)[NH3+])[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)O | -0.738811 |
EWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP | Oc1cccc(c1)c1cccc(c1)C(=O)O | 110 | 3.958607 | O=C(O)c1cccc(-c2cccc(O)c2)c1 | -1.633109 |
SEQSICQARAAVMVYDDANKKWVPAGGSTGFSRVHIYHHTGNNTFRVVGRKIQDHQVVINCAIPKGLKYNQATQTFHQWRDARQVYGLNFGSKEDANVFASAMMHALEVLN | CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O)Cc1ccccc1 | 602 | 3.220403 | CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O | -2.106356 |
KNIQVVVRCRPFNLAERKASAHSIVECDPVRKEVSVRTGGLADKSSRKTYTFDMVFGASTKQIDVYRSVVCPILDEVIMGYNCTIFAYGQTGTGKTFTMEGERSPNEEYTWEEDPLAGIIPRTLHQIFEKLTDNGTEFSVKVSLLEIYNEELFDLLNPSSDVSERLQMFDDPRNKRGVIIKGLEEITVHNKDEVYQILEKGAAKRTTAATLMNAYSSRSHSVFSVTIHMKETTIDGEELVKIGKLNLVDLAGSENNINQSLLTLGRVITALVERTPHVPYRESKLTRILQDSLGGRTRTSIIATISPASLNLEETLSTLEYAHRAKNILNKPEVN | S[C@H]1NC2=C([C@@H]([NH2+]1)c1cccc(c1)O)C(=O)CC(C2)(C)C | 0.2 | 6.69897 | CC1(C)CC(=O)C2=C(C1)N[C@H](S)[NH2+][C@H]2c1cccc(O)c1 | 0.12368 |
GQVLKARIRMDAAIKRMKEKDDHRDFAGELEVLCKLGHHPNIINLLGACEHYLAIEYAPHGNLLDFLRKSRVLETDPAFAIANSTASTLSSQQLLHFAADVARGMDYLSQKQFIHRDLAARNILVGENYVAKIADFGLMGRLPVRWMAIESLNYSVYTTNSDVWSYGVLLWEIVSLGGTPYCGMTCAELYEKLPQGYRLEKPLNCDDEVYDLMRQCWREKPYERPSFAQILVSLNRMLEERKTYVNTTLYEKFTYAGID | C[NH+](CCCc1cc(NC(=O)c2ccc(c(c2)Nc2ncccc2c2ccncn2)C)cc(c1)C(F)(F)F)C | 0.001 | 9 | Cc1ccc(C(=O)Nc2cc(CCC[NH+](C)C)cc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ccncn1 | 1.598822 |
SPKEILNLTSELLQKCSSPAPGPGKEWEEYVQIRTLVEKIRKKQKGLSVTFDGKREDYFPDLMKWASENGASVEGFEMVNFKEEGFGLRATRDIKAEELFLWVPRKLLMTVESAKNSVLGPLYSQDRILQAMGNIALAFHLLCERASPNSFWQPYIQTLPSEYDTPLYFEEDEVRYLQSTQAIHDVFSQYKNTARQYAYFYKVIQTHPHANKLPLKDSFTYEDYRWAVSSVMTRQNQIPTEDGSRVTLALIPLWDMCNHTNGLITTGYNLEDDRCECVALQDFRAGEQIYIFYGTRSNAEFVIHSGFFFDNNSHDRVKIKLGVSKSDRLYAMKAEVLARAGIPTSSVFALHFTEPPISAQLLAFLRVFCMTEEELKEHLLGDSAIDRIFTLGNSEFPVSWDNEVKLWTFLEDRASLLLKTYKTTIEEDKSVLKNHDLSVRAKMAIKLRLGEKEILEKAVKSAAVNREYYRQQMEEKAPLPK | OC(=O)[C@H](CC[C@@H](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[NH3+])[NH3+] | 14 | 4.853872 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H]([NH3+])CC[C@H]([NH3+])C(=O)O)[C@@H](O)[C@H]1O | -1.059173 |
NQSVVVDFLLPTGVYLNFPVSRNANLSTIKQLLWHRAQYEPLFHMLSGPEAYVFTCINQTAEQQELEDEQRRLCDVQPFLPVLRLVAREGDRVKKLINSQISLLIGKGLHEFDSLCDPEVNDFRAKMCQFCEEAAARRQQLGWEAWLQYSFPLQLEPSLPNRALLVNVKFEGSEESFTFQVSTKDVPLALMACALRKKATEDYTLQVNGRHEYLYGSYPLCQFQYICSCLHSGLTPHLTMVHSSSILAMRDLWSLEQPFRIELIQGSKVNADERMKLVVQAGLFHGNEMLCKTVSSSEVSVCSEPVWKQRLEFDINICDLPRMARLCFALYAVIEKAKADCPIAWANLMLFDYKDQLKTGERCLYMWPSVPDEKGELLNPTGTVRSNPNTDSAAALLICLPEVAPHPVYYPALEKILELGRHTEEEQLQLREILEGELYEHEKDLVWKLRHEVQEHFPEALARLLLVTKWNKHEDVAQMLYLLCSWPELPVLSALELLDFSFPDCHVGSFAIKSLRKLTDDELFQYLLQLVQVLKYESYLDCELTKFLLDRALANRKIGHFLFWHLRSEMHVPSVALRFGLILEAYCRGSTHHMKVLMKQGEALSKLKALNDFVKLSSQKTPKPQTKELMHLCMRQEAYLEALSHLQSPLDPSTLLAEVCVEQCTFMDSKMKPLWIMYSNEEASVGIIFKNGDDLRQDMLTLQMIQLMDVLWKQEGLDLRMTPYGCLPTGDRTGLIEVVLRSDTIANIQLNFNKDALLNWLKSKNPGEALDRAIEEFTLSCAGYCVATYVLGIGDRHSDNIMIRESGQLFHIDFGHFLGNFINRERVPFILTYDFVHVIQQGKTNNSEKFERFRGYCERAYTILRRHGLLFLHLFALMRAAGLPELSCSKDIQYLKDSLALGKTEEEALKHFRVKFNEALRESWKT | CC(=O)N1CCN(C(=O)C1(C)C)c1cccc(c1)c1cc(c2n1ncnc2N)c1ccnn1CC(F)(F)F | 0.003 | 8.522879 | CC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4CC(F)(F)F)c4c(N)ncnn34)c2)C(=O)C1(C)C | 1.292949 |
FMAQILPIRFQEHLQLQNLGINPANIGFSTLTMESDKFICIREKVGEQAQVVIIDMNDPSNPIRRPISADSAIMNPASKVIALKAGKTLQIFNIEMKSKMKAHTMTDDVTFWKWISLNTVALVTDNAVYHWSMEGESQPVKMFDRHSSLAGCQIINYRTDAKQKWLLLTGISAQQNRVVGAMQLYSVDRKVSQPIEGHAASFAQFKMEGNAEESTLFCFAVRGQAGGKLHIIEVGTPPTGNQPFPKKAVDVFFPPEAQNDFPVAMQISEKHDVVFLITKYGYIHLYDLETGTCIYMNRISGETIFVTAPHEATAGIIGVNRKGQVLSVCVEEENIIPYITNVLQNPDLALRMAVRNNL | Brc1ccc(cc1)/C=C/1\S/C(=N\S(=O)(=O)c2cccc3c2cccc3)/NC1=O | 12 | 4.920819 | O=C1N/C(=N/S(=O)(=O)c2cccc3ccccc23)S/C1=C\c1ccc(Br)cc1 | -1.016255 |
TATYAQALQSVPETQVSQLDNGLRVASEQSSQPTCTVGVWIDAGSRYESEKNNGAGYFVEHLAFKGTKNRPGNALEKEVESMGAHLNAYSTREHTAYYIKALSKDLPKAVELLADIVQNCSLEDSQIEKERDVILQELQENDTSMRDVVFNYLHATAFQGTPLAQSVEGPSENVRKLSRADLTEYLSRHYKAPRMVLAAAGGLEHRQLLDLAQKHFSGLSGTYDEDAVPTLSPCRFTGSQICHREDGLPLAHVAIAVEGPGWAHPDNVALQVANAIIGHYDCTYGGGAHLSSPLASIAATNKLCQSFQTFNICYADTGLLGAHFVCDHMSIDDMMFVLQGQWMRLCTSATESEVLRGKNLLRNALVSHLDGTTPVCEDIGRSLLTYGRRIPLAEWESRIAEVDARVVREVCSKYFYDQCPAVAGFGPIEQLPDYNRIRSGMFWLRF | CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)OC | 0.0112 | 7.950782 | CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1 | 0.92619 |
HHSSGVDLGTENLYFQSMGKVKATPMTPEQAMKQYMQKLTAFEHHEIFSYPEIYFLGLNAKKRQGMTGGPNNGGYDDDQGSYVQVPHDHVAYRYEVLKVIGKGSFGQVVKAYDHKVHQHVALKMVRNEKRFHRQAAEEIRILEHLRKQDKDNTMNVIHMLENFTFRNHICMTFELLSMNLYELIKKNKFQGFSLPLVRKFAHSILQCLDALHKNRIIHCDLKPENILLKQQGRSGIKVIDFGSSCYEHQRVYTYIQSRFYRAPEVILGARYGMPIDMWSLGCILAELLTGYPLLPGEDEGDQLACMIELLGMPSQKLLDASKRAKNFVSSKGYPRYCTVTTLSDVVLNGGRSRRGKLRGPPESREWGNALKGCDDPLFLDFLKQCLEWDPAVRMTPGQALRHPWLR | ONC1=C2C=C(C=C[C@H]2N=C1[C@H]1C(=O)Nc2c1cccc2Br)C(=O)O | 0.13 | 6.886056 | O=C(O)C1=CC2=C(NO)C([C@H]3C(=O)Nc4c(Br)cccc43)=N[C@@H]2C=C1 | 0.243617 |
AWKGEVLANNEAGQVTSIIYNPGDVITIVAAGWASYGPTQKWGPQGDREHPDQGLICHDAFCGALVMKIGNSGTIPVNTGLFRWVAPNNVQGAITLIYNDVPGTYGNNSGSFSVNIGKDQS | OC[C@H]1O[C@@H](Oc2ccc(cc2)C(=O)N[C@H](C(=O)N2CCCC2)CCCC[NH3+])[C@@H]([C@H]([C@H]1O)O)O | 0.083 | 7.080922 | [NH3+]CCCC[C@H](NC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1)C(=O)N1CCCC1 | 0.368541 |
Subsets and Splits