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
|
|---|---|---|---|---|---|
YSLFPNSPKWTSKVVTYRIVSYTRDLPHITVDRLVSKALNMWGKEIPLHFRKVVWGTADIMIGFARGAHGDSYPFDGPGNTLAHAFAPGTGLGGDAHFDEDERWTDGSSLGINFLYAATHELGHSLGMGHSSDPNAVMYPTYGNGDPQNFKLSQDDIKGIQKLYGKRSNS | CC(C[C@@H](C(=O)N[C@H]1Cc2cn(c3c2cccc3)CCCCCCNC1=O)CC(=O)O)C | 0.85 | 6.070581 | CC(C)C[C@H](CC(=O)O)C(=O)N[C@H]1Cc2cn(c3ccccc23)CCCCCCNC1=O | -0.279167 |
DNLLFGDEIITNGSDWTPRPRIGPYTFVQQHLMIGTDPRTILKDLLPETIPPPELDDMTLWQIVINILSEPPKRKKRKDINTIEDAVKLLQESKKIIVLTGAGVSVSSGIPDFRSRDGIYARLAVDFPDLPDPQAMFDIEYFRKDPRPFFKFAKEIYPGQFQPSLCHKFIALSDKEGKLLRNYTQNIDTLEQVAGIQRIIQCHGSFATASCLICKYKVDCEAVRGDIFNQVVPRCPRCPADEPLAIMKPEIVFFGENLPEQFHRAMKYDKDEVDLLIVIGSSLKVRPVALIPSSIPHEVPQILINREPLPHLHFDVELLGDCDVIINELCHRLGGEYAKLSSNPVKLSEITEQYLFLPPNRYIFHGAEVY | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)CCCCNC(=O)C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)[NH3+])CC1=NC=NC1 | 7.3 | 5.136677 | CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@@H]([NH3+])CCCNC(=N)N)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 | -0.877873 |
ADKELKFLVVDDFSTMRRIVRNLLKELGFNNVEEAEDGVDALNKLQAGGFGFIISDWNMPNMDGLELLKTIRADSAMSALPVLMVTAEAKKENIIAAAQAGASGYVVKPFTAATLEEKLNKIFEKLGM | 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)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)NCC(=O)N[C@H](C(=O)O)Cc1ccccc1)CC(C)C)CO)CC(=O)O)CC(C)C)CC(C)C)CC(=O)O)CC(=O)O)C(C)C)CCC(=O)N)CC(=O)O)CCC(=O)N)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@@H]([NH3+])C)C | 67.400002 | 4.17134 | CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)[NH3+])C(C)C)C(C)C)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O | -1.49673 |
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE | CCOC(=O)Nc1cc(nn2c1nnc2C)c1ccc(c(c1)NS(=O)(=O)C)C | 0.0418 | 7.378824 | CCOC(=O)Nc1cc(-c2ccc(C)c(NS(C)(=O)=O)c2)nn2c(C)nnc12 | 0.55952 |
LKIEDFELHKMLGKGSFGKVFLAEFKKTNQFFAIKALKKDVVLMDDDVECTMVEKRVLSLAWEHPFLTHMFCTFQTKENLFFVMEYLNGGDLMYHIQSCHKFDLSRATFYAAEIILGLQFLHSKGIVYRDLKLDNILLDKDGHIKIADFGMCKENMLGDAKTNEFCGTPDYIAPEILLGQKYNHSVDWWSFGVLLYEMLIGQSPFHGQDEEELFHSIRMDNPFYPRWLEKEAKDLLVKLFVREPEKRLGVRGDIRQHPLFREINWEELERKEIDPPFRPKVKSPFDCSNFDKEFLNEKPRLSFADRALINSMDQNMFRNFSFMNPGMERLISH | O=C1NN=C2N([C@@H]1C)c1cc(NC3C[NH2+]C3)c(cc1OC2)C | 0.055 | 7.259637 | Cc1cc2c(cc1NC1C[NH2+]C1)N1C(=NNC(=O)[C@H]1C)CO2 | 0.483112 |
EAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGRAKLLGAEEVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPYRALMDEEDMDDVVDADEYLIPQ | C[NH+]1CCN(CC1)c1ccc(cc1)Nc1ncc2c(n1)n(C1CCCCC1)c(n2)Nc1ccccc1 | 0.004 | 8.39794 | C[NH+]1CCN(c2ccc(Nc3ncc4nc(Nc5ccccc5)n(C5CCCCC5)c4n3)cc2)CC1 | 1.212854 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | NC(=N)C1=CC=C2C(=NC(=N2)c2ccccc2O)C1 | 3.4 | 5.468521 | N=C(N)C1=CC=C2N=C(c3ccccc3O)N=C2C1 | -0.665135 |
QAVQPVDFRHHHFSDMEIFLRRYANEYPSITRLYSVGKSVELRELYVMEISDNPGIHEAGEPEFKYIGNMHGNEVVGRELLLNLIEYLCKNFGTDPEVTDLVQSTRIHIMPSMNPDGYEKSQEGDRGGTVGRNNSNNYDLNRNFPDQFFQVTDPPQPETLAVMSWLKTYPFVLSANLHGGSLVVNYPFDDDEQGIAIYSKSPDDAVFQQLALSYSKENKKMYQGSPCKDLYPTEYFPHGITNGAQWYNVPGGMQDWNYLNTNCFEVTIELGCVKYPKAEELPKYWEQNRRSLLQFIKQVHRGIWGFVLDATDGRGILNATISVADINHPVTTYKDGDYWRLLVQGTYKVTASARGYDPVTKTVEVDSKGGVQVNFTLSRT | NC(=N)NCCS[C@H](C(=O)O)CC(=O)O | 0.034 | 7.468521 | N=C(N)NCCS[C@@H](CC(=O)O)C(=O)O | 0.617023 |
VEKVFFVTSPIYYVNAAPHIGHVYSTLITDVIGRYHRVKGERVFALTGTDEHGQKVAEAAKQKQVSPYDFTTAVAGEFKKCFEQMDYSIDYFIRTTNEQHKAVVKELWTKLEQKGDIYLGRYEGWYSISDESFLTPQNITDGVDKDGNPCKVSLESGHVVTWVSEENYMFRLSAFRERLLEWYHANPGCIVPEFRRREVIRAVEKGLPDLSVSRARATLHNWAIPVPGNPDHVYVWLDALTNYLTGSRLRVDESGKEVSLVDDFNELERFPADVHVIGKDILKFHAIYWPAFLLSAGLPLPKKIVAHGWWTKNVFDPVEKAEEFGYDALKYFLLRESGFSDDGDYSDKNMIARLNGELADTLGNLVMRCTSAKINVNGEWPSPAAYTEEDESLIQLIKDLPGTADHYYLIPDIQKAIIAVFDVLRAINAYVTDMAPWKLVKTDPERLRTVLYITLEGVRVTTLLLSPILPRKSVVIFDMLGVPEVHRKGIENFEFGAVPPGTRLGPAVEGEVLFSKRST | FC1=CCC2=NC(=NC2=N1)NCCC[NH2+][C@@H]1CCNc2c1cc(Cl)cc2Cl | 0.01 | 8 | FC1=CCC2=NC(NCCC[NH2+][C@@H]3CCNc4c(Cl)cc(Cl)cc43)=NC2=N1 | 0.957743 |
SGEYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNRSV | O=C(Nc1nc2c(s1)cccc2)CSC1=N[C@H](N=N1)c1ccccc1C(=O)O | 20 | 4.69897 | O=C(CSC1=N[C@@H](c2ccccc2C(=O)O)N=N1)Nc1nc2ccccc2s1 | -1.158478 |
SLQPPPQQLIVNKTIDLPAVYQLNGGEEANPHAVKVLKELLSSKKGMLISIGEKGDKSVRKYSRQIPDHKEGYYLSVNEKEIVLAGNDERGTYYALQTFAQLLKDGKLPEVEIKDYPSVRYRGVVEGFYGTPWSHQARLSQLKFYGKNKMNTYIYGPKDDPYHSAPNWRLPYPDKEAAQLQELVAVANENEVDFVWAIHPGQDIKWNKEDRDLLLAKFEKMYQLGVRSFAVFFDDISGEGTNPQKQAELLNYIDEKFAQVKPDINQLVMCPTEYNKSWSNPNGNYLTTLGDKLNPSIQIMWTGDRVISDITRDGISWINERIKRPAYIWWNFPVSDYVRDHLLLGPVYGNDTTIAKEMSGFVTNPMEHAESSKIAIYSVASYAWNPAKYDTWQTWKDAIRTILPSAAEELECFAMHNSDLGPNGHGYRREESMDIQPAAERFLKAFKEGKNYDKADFETLQYTFERMKESADILLMNTENKPLIVEITPWVHQFKLTAEMGEEVLKMVEGRNESYFLRKYNHVKALQQQMFYIDQTSNQNPYQPGVKTATRVIKPLIDRTFATVVKFFNQKFNAHLDATTDYMPHKMISNVEQIKNLPLQVKANRVLISPANEVVKWAAGNSVEIELDAIYPGENIQINFGCTWGRLEISTDGKEWKTVDLKQKESRLSAGLQKAPVKFVRFTNVSDEEQQVYLRQFVLTIEK | C=CCNC1=N[C@H]2[C@@H](S1)O[C@@H]([C@H]([C@@H]2O)O)CO | 0.0032 | 8.49485 | C=CCNC1=N[C@H]2[C@H](O[C@H](CO)[C@@H](O)[C@@H]2O)S1 | 1.274981 |
SLFELGKMILQETGKNPAKSYGAYGCNCGVLGRGQPKDATDRCCYVHKCCYKKLTGCDPKKDRYSYSWKDKTIVCGENNPCLKELCECDKAVAICLRENLGTYNKKYRYHLKPFCKKADPC | OC(=O)/C=C/c1ccccc1 | 300 | 3.522879 | O=C(O)/C=C/c1ccccc1 | -1.912445 |
ETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV | O[C@@H]1[C@@H](CO[P@@](=O)(O[P@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | 29 | 4.537602 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | -1.261927 |
HMSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEE | Cc1ccc2c(c1)nc(n2c1ccccc1)CCc1nc(c2n1cccn2)C | 0.21 | 6.677781 | Cc1ccc2c(c1)nc(CCc1nc(C)c3ncccn13)n2-c1ccccc1 | 0.110096 |
KKCKYSFKCVNSLKEDHNQPLFGVQFNWHSKEGDPLVFATVGSNRVTLYECHSQGEIRLLQSYVDADADENFYTCAWTYDSNTSHPLLAVAGSRGIIRIINPITMQCIKHYVGHGNAINELKFHPRDPNLLLSVSKDHALRLWNIQTDTLVAIFGGVEGHRDEVLSADYDLLGEKIMSCGMDHSLKLWRINSKRMMNAIKESYDYNPNKTNRPFISQKIHFPDFSTRDIHRNYVDCVRWLGDLILSKSCENAIVCWKPGKMEDDIDKIKPSESNVTILGRFDYSQCDIWYMRFSMDFWQKMLALGNQVGKLYVWDLEVEDPHKAKCTTLTHHKCGAAIRQTSFSRDSSILIAVCDDASIWRWDRL | Cc1nn(c(c1)C)c1cc(ccc1N(=O)=O)N1CCc2c(C1)cccc2 | 8.76 | 5.057496 | Cc1cc(C)n(-c2cc(N3CCc4ccccc4C3)ccc2[N+](=O)[O-])n1 | -0.928634 |
LRCMQCKTNGDCRVEECALGQDLCRTTIVRLWEEGEELELVEKSCTHSEKTNRTLSYRTGLKITSLTEVVCGLDLCNQGNSGRSRYLECISCGSSDMSCERGRHQSLQCRSPEEQCLDVVTHWIQRPKDDRHLRGCGYLPGCPGSNGFHNNDTFHFLKCCNTTKCNEGPILELENLPQNGRQCYSCKGQSTHGCSSEETFLIDCRGPMNQCLVATGTHEPKNQSYMVRGCATASMCQHAHLGDAFSMNHIDVSCCTKSGCNHPDLDVQ | [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)O)CCCC[NH3+])CO)CO)CC1=CN=C2[C@H]1C=CC=C2)CC(C)C)Cc1ccc(cc1)O)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCC[NH3+])[NH3+])CO)CC(=O)O)CC1CCCCC1)Cc1ccccc1)CO | 0.0164 | 7.785156 | CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCCC[NH3+])NC(=O)[C@@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CC1=CN=C2C=CC=C[C@@H]12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC[NH3+])C(=O)O | 0.820011 |
GHMPEEVHHGEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNASDALDKIRYESLTDPSKLDSGKELKIDIIPNPQERTLTLVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVVVITKHNDDEQYAWESSAGGSFTVRADHGEPIGRGTKVILHLKEDQTEYLEERRVKEVVKKHSQFIGYPITLYL | OCc1c(O)c(cc(c1O)C(C)C)C(=O)n1cc2c(c1)cccc2 | 4.27 | 5.369572 | CC(C)c1cc(C(=O)n2cc3ccccc3c2)c(O)c(CO)c1O | -0.728569 |
KIPRGNGPYSVGCTDLMFDHTNKGTFLRLYYPSQDNDRLDTLWIPNKEYFWGLSKFLGTHWLMGNILRLLFGSMTTPANWNSPLRPGEKYPLVVFSHGLGAFRTLYSAIGIDLASHGFIVAAVEHRDRSASATYYFKDQSAAEIGDKSWLYLRTLKQEEETHIRNEQVRQRAKECSQALSLILDIDHGKPVKNALDLKFDMEQLKDSIDREKIAVIGHSFGGATVIQTLSEDQRFRCGIALDAWMFPLGDEVYSRIPQPLFFINSEYFQYPANIIKMKKCYSPDKERKMITIRGSVHQNFADFTFATGKIIGHMLKLKGDIDSNVAIDLSNKASLAFLQKHLGLHKDFDQWDCLIEGDDENLIPGTNINTT | Cc1ccc(cc1c1ccccc1C)Nc1nccs1 | 1.7 | 5.769551 | Cc1ccccc1-c1cc(Nc2nccs2)ccc1C | -0.472151 |
ENLYFQGASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFSGG | N#Cc1cccc(c1)COc1ncccc1c1csc(c1)NC(=O)Cc1ccc(cc1)S(=O)(=O)CC | 0.019 | 7.721246 | CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccnc3OCc3cccc(C#N)c3)cs2)cc1 | 0.77904 |
DKICLGHHAVSNGTKVNTLTERGVEVVNATETVERTNIPRICSKGKRTVDLGQCGLLGTITGPPQCDQFLEFSADLIIERREGSDVCYPGKFVNEEALRQILRESGGIDKEAMGFTYSGIRTNGATSSCRRSGSSFYAEMKWLLSNTDNAAFPQMTKSYKNTRKNPALIVWGIHHSGSTAEQTKLYGSGNKLVTVGSSNYQQSFVPSPGARTQVNGQSGRIDFHWLMLNPNDTVTFSFNGAFIAPDRASFLRGKSMGIQSGVQVDADCEGDCYYSGGTIISNLPFQNIDSRAVGKCPRYVKQRSLLLATGMKNVPE | OC[C@H]([C@H]([C@@H]1O[C@](O)(C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)O)O | 1,000 | 3 | CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO | -2.247652 |
ADTIVAVELDTYPNTDIGDPSYPHIGIDIKSVRSKKTAKWNMQNGKVGTAHIIYNSVDKRLSAVVSYPNADSATVSYDVDLDNVLPEWVRVGLSASTGLYKETNTILSWSFTSKLKSNSTHETNALHFMFNQFSKDQKDLILQGDATTGTDGNLELTRVSSNGSPQGSSVGRALFYAPVHIWESSAVVASFEATFTFLIKSPDSHPADGIAFFISNIDSSIPSGSTGRLLGLFPDAN | OC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)O)CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)[NH3+])Cc1ccccc1)Cc1ccc(cc1)O)Cc1ccc(cc1)O)Cc1ccc(cc1)O)C | 100 | 4 | CC(C)[C@H](NC(=O)[C@@H]([NH3+])CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)O | -1.606573 |
SELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKPWSGVWNASTYPNNCQQYVDEQFPGFSGSEMWNPNREMSEDCLYLNIWVPSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAFGFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGGASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRNLNCNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPTSLESMLNSGNFKKTQILLGVNKDEGSFFLLYGAPGFSKDSESKISREDFMSGVKLSVPHANDLGLDAVTLQYTDWMDDNNGIKNRDGLDDIVGDHNVICPLMHFVNKYTKFGNGTYLYFFNHRASNLVWPEWMGVIHGYEIEFVFGLPLVKELNYTAEEEALSRRIMHYWATFAKTGNPNEPHSSKWPLFTTKEQKFIDLNTEPMKVHQRLRVQMCVFWNQFLPKLLNAT | COc1cc(CNC(=O)Cc2nnn(c2)CCNc2c3ccccc3nc3c2ccc(c3)Cl)ccc1O | 0.00718 | 8.143875 | COc1cc(CNC(=O)Cc2cn(CCNc3c4ccccc4nc4cc(Cl)ccc34)nn2)ccc1O | 1.049978 |
MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIM | CCc1oc2c(c1C(=O)c1cc(Br)c(c(c1)Br)O)ccc(c2)S(=O)(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nccs1 | 8 | 5.09691 | CCc1oc2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1 | -0.903367 |
SMIPDFMSFTSHIDELYESAKKQSGGKVADYIPQLAKFSPDLWGVSVCTVDGQRHSTGDTKVPFCLQSCVKPLKYAIAVNDLGTEYVHRYVGKEPSGLNKLFLNEDDKPHNPMVNAGAIVVTSLIKQGVNNAEKFDYVMQFLNKMAGNEYVGFSNATFQSERESGDRNFAIGYYLKEKKCFPEGTDMVGILDFYFQLCSIEVTCESASVMAATLANGGFCPITGERVLSPEAVRNTLSLMHSCGMYDFSGQFAFHVGLPAKSGVAGGILLVVPNVMGMMCWSPPLDKMGNSVKGIHFCHDLVSLCNFHNYD | CCCc1nnc(s1)N | 11.1 | 4.954677 | CCCc1nnc(N)s1 | -0.994549 |
MDKNELVQKAKLAEQAERYDDMAACMKSVTEQGAELSNEERNLLSVAYKNVVGARRSSWRVVSSIEQKTEGAEKKQQMAREYREKIETELRDICNDVLSLLEKFLIPNASQAESKVFYLKMKGDYYRYLAEVAAGDDKKGIVDQSQQAYQEAFEISKKEMQPTHPIRLGLALNFSVFYYEILNSPEKACSLAKTAFDEAIAELDTLSEESYKDSTLIMQLLRDNLTLWTS | CCCC[C@@](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)CO)C)CC(C)C)CC(=O)O)CC(C)C)(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@](NC(=O)CNC(=O)[C@H](CCC(=O)N)[NH3+])(CCCC)C)CC(C)C)CC(=O)O)C | 0.55 | 6.259637 | CCCC[C@](C)(NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@](C)(CCCC)NC(=O)CNC(=O)[C@@H]([NH3+])CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O | -0.157967 |
NIVTLTRFVMEQGRKARGTGEMTQLLNSLCTAVKAISTAVRKAGIAHLYGIAGVKKLDVLSNDLVINVLKSSFATCVLVTEEDKNAIIVEPEKRGKYVVCFDPLDGSSNIDCLVSIGTIFGIYRKNSTDEPSEKDALQPGRNLVAAGYALYGSATMLVLAMVNGVNCFMLDPAIGEFILVDRNVKIKKKGSIYSINEGYAKEFDPAITEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFMYPANKKSPKGKLRLLYECNPMAYVMEKAGGLATTGKEAVLDIVPTDIHQRAPIILGSPEDVTELLEIYQKHA | CCOc1cc2c(ncnc2cc1OCC)Nc1cccc(c1)c1csc(n1)CO | 0.83 | 6.080922 | CCOc1cc2ncnc(Nc3cccc(-c4csc(CO)n4)c3)c2cc1OCC | -0.272538 |
APQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAAWQILNALQ | OC(=O)/C=C/c1ccc(cc1)B(O)O | 4.2 | 5.376751 | O=C(O)/C=C/c1ccc(B(O)O)cc1 | -0.723967 |
KKLFLKRDNLLIADIELGCGNFGSVRQGVYRKQIDVAIKVLKQGTEKADTEEMMREAQIMHQLDNPYIVRLIGVCQAEALMLVMEMAGGGPLHKFLVGKREEIPVSNVAELLHQVSMGMKYLEEKNFVHRDLAARNVLLVNRHYAKISDFGLSKALGADDSYYTARSAGKWPLKWYAPECINFRKFSSRSDVWSYGVTMWEALSYGQKPYKKMKGPEVMAFIEQGKRMECPPECPPELYALMSDCWIYKWEDRPDFLTVEQRMRACYYSLASKVEGHHHHHH | C[NH2+][C@@H]1C[C@H]2O[C@]([C@@H]1OC)(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3CNC1=O | 0.0558 | 7.253366 | C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 | 0.479091 |
MTMMDMNFKYCHKIMKKHSKSFSYAFDLLPEDQRKAVWAIYAVCRKIDDSIDIQFLNQIKEDIQSIEKYPYEYHHFQSDRRIMMALQHVAQHKNIAFQSFYNLIDTVYKDQHFTMFETDAELFGYCYGVAGTVGEVLTPILSDHETHQTYDVARRLGESLQLINILRDVGEDFENERIYFSKQRLKQYEVDIAEVYQNGVNNHYIDLWEYYAAIAEKDFRDVMDQIKVFSIEAQPIIELAARIYIEILDEVRQANYTLHERVFVEKRKKAKLFHEINSKY | C/C(=C\C[NH2+]CC[NH2+][C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3)/C/C=C/C(C)C | 0.36 | 6.443697 | C/C(=C\C[NH2+]CC[NH2+][C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C/C=C/C(C)C | -0.03997 |
ADCGLRPLFEKKSLEDKTERELLESY | OC[C@@H](NC(=O)CN1CCC[C@@H](C1=O)NS(=O)(=O)Cc1ccccc1)C[C@@H]1CCCN(C1)C(=N)N | 0.00032 | 9.49485 | N=C(N)N1CCC[C@@H](C[C@@H](CO)NC(=O)CN2CCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)C1 | 1.91606 |
ECISVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQTLDSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLKKKKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLIDFGIANQMQPDGTVNYMPPEAIKDMSISPKSDVWSLGCILYYMTYGKTPFQQIINQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELLAHPYVQIQ | O=C(c1ccc(cc1)c1cnc2n1ccnc2NCc1cccs1)NC1CC1 | 0.058 | 7.236572 | O=C(NC1CC1)c1ccc(-c2cnc3c(NCc4cccs4)nccn23)cc1 | 0.468325 |
KQTGYLTIGGQRYQAEINDLENLGEMGSGTCGQVWKMRFRKTGHVIAVKQMRRSGNKEENKRILMDLDVVLKSHDCPYIVQCFGTFITNTDVFIAMELMGTCAEKLKKRMQGPIPERILGKMTVAIVKALYYLKEKHGVIHRDVKPSNILLDERGQIKLCDFGISGRLAGCAAYMAPERIDPPYDIRADVWSLGISLVELATGQFPYKNCKTDFEVLTKVLQEEPPLLPGHMGFSGDFQSFVKDCLTKDHRKRPKYNKLLEHSFIKRYETLEVDVASWFKDVMAKT | CCC(=O)N1CCC[C@H](C1)n1nc(c2c1ncnc2N)c1c[nH]c2-c(c1)ccn2 | 0.019 | 7.721246 | CCC(=O)N1CCC[C@@H](n2nc(-c3c[nH]c4nccc-4c3)c3c(N)ncnc32)C1 | 0.77904 |
SDEEILEKLRSIVSVGDPKKKYTRFEKIGQGASGTVYTAMDVATGQEVAIKQQPKKELIINEILVMRENKNPNIVNYLDSYLVGDELWVVMEYLAGGSLTDVVTETCMDEGQIAAVCRECLQALEFLHSNQVIHRNIKSDNILLGMDGSVKLTDFGFCAQITPEQSKRSTMVGTPYWMAPEVVTRKAYGPKVDIWSLGIMAIEMIEGEPPYLNENPLRALYLIATNGTPELQNPEKLSAIFRDFLNRCLEMDVEKRGSAKELLQHQFLKIAKPLSSLTPLIAAAKEAT | [NH3+]C1CCN(CC1)c1nc(Nc2n[nH]c(c2)C2CC2)c2c(n1)ccs2 | 0.022 | 7.657578 | [NH3+]C1CCN(c2nc(Nc3cc(C4CC4)[nH]n3)c3sccc3n2)CC1 | 0.738223 |
IIIATKNGKVRGMQLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVNKDEGTAFLVYGAPGFSKDNNSIITRKEFQEGLKIFFPGVSEFGKESILFHYTDWVDDQRPENYREALGDVVGDYNFICPALEFTKKFSEWGNNAFFYYFEHRSSKLPWPEWMGVMHGYEIEFVFGLPLERRDQYTKAEEILSRSIVKRWANFAKYGNPQETQNQSTSWPVFKSTEQKYLTLNTESTRIMTKLRAQQCRFWTSFFPKV | CCCC[NH2+][C@H](C(=O)NCC[C@@H]1CC[C@H](CC1)[NH+](C)C)CC1=C2CC=CC=C2N=C1 | 0.014 | 7.853872 | CCCC[NH2+][C@@H](CC1=C2CC=CC=C2N=C1)C(=O)NCC[C@H]1CC[C@H]([NH+](C)C)CC1 | 0.864063 |
HHSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATTSRSAGLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSKFGYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQRKPARLIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLVNTWKSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIKSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKASAACRAAKLQDCTMLVNGDDLVVICESAGVQEDAASLRAFTEAMTRYSAPPGDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPVNSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRARSVRARLLSQGGRAATCGKYLFNWAVKTKLKLTPIPAASQLDLSGWFVAGYSGGDIYHSL | CCc1ccc(o1)/C=C/1\S/C(=N\[C@H](c2[nH]nnn2)c2ccc(cc2)F)/NC1=O | 9.7 | 5.013228 | CCc1ccc(/C=C2\S/C(=N\[C@@H](c3ccc(F)cc3)c3nnn[nH]3)NC2=O)o1 | -0.957013 |
RMKQLEDKVEELLSKAYHLENEVARLKKLVG | c1ccccc1 | 800 | 3.09691 | c1ccccc1 | -2.185525 |
IVGGKVCPKGECPWQVLLLVNGAQLCGGTLINTIWVVSAAHCFDKIKNWRNLIAVLGEHDLSEHDGDEQSRRVAQVIIPSTYVPGTTNHDIALLRLHQPVVLTDHVVPLCLPERTFSERTLAFVRFSLVSGWGQLLDRGATALELMVLNVPRLMTQDCLQQSRKVGDSPNITEYMFCAGYSDGSKDSCKGDSGGPHATHYRGTWYLTGIVSWGQGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLRAPFP | COc1ccc(c(n1)C(=O)Nc1cccc(c1)C(=O)N)c1ccc(cc1C(=O)O)C(=O)N[C@@H](C(C)(C)C)CO | 0.175 | 6.756962 | COc1ccc(-c2ccc(C(=O)N[C@H](CO)C(C)(C)C)cc2C(=O)O)c(C(=O)Nc2cccc(C(N)=O)c2)n1 | 0.160857 |
VEYLQVPSASMGRDIKVQFQGGGPHAVYLLDGLRAQDDYNGWDINTPAFEEYYQSGLSVIMPVGGQSSFYTDWYQPSQSNGQNYTYKWETFLTREMPAWLQANKGVSPTGNAAVGLSMSGGSALILAAYYPQQFPYAASLSGFLNPSEGWWPTLIGLAMNDSGGYNANSMWGPSSDPAWKRNDPMVQIPRLVANNTRIWVYCGNGTPSDLGGDNIPAKFLEGLTLRTNQTFRDTYAADGGRNGVFNFPPNGTHSWPYWNEQLVAMKADIQHVLNG | COC(=O)[C@H]([C@@H](/C=C/[P@@](=O)(OC)O)CC)C(=O)C | 15 | 4.823909 | CC[C@H](/C=C/[P@](=O)(O)OC)[C@H](C(C)=O)C(=O)OC | -1.078382 |
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE | ClC1=C[C@H](C=NC1=O)c1nc(nn1c1ncccc1C)c1ccccc1 | 4.7 | 5.327902 | Cc1cccnc1-n1nc(-c2ccccc2)nc1[C@H]1C=NC(=O)C(Cl)=C1 | -0.755283 |
TGLSKEELLKVAGSPGWVRTRWALLLLFWLGWLGMLAGAVVIIVRAPRCRELPAQKWWHTGALYRIGDLQAFQGHGAGNLAGLKGRLDYLSSLKVKGLVLGPIHKNQKDDVAQTDLLQIDPNFGSKEDFDSLLQSAKKKSIRVILDLTPNYRGENSWFSTQVDTVATKVKDALEFWLQAGVDGFQVRDIENLKDASSFLAEWQNITKGFSEDRLLIAGTNSSDLQQILSLLESNKDLLLTSSYLSDSGSTGEHTKSLVTQYLNATGNRWCSWSLSQARLLTSFLPAQLLRLYQLMLFTLPGTPVFSYGDEIGLDAAALPGQPMEAPVMLWDESSFPDIPGAVSANMTVKGQSEDPGSLLSLFRRLSDQRSKERSLLHGDFHAFSAGPGLFSYIRHWDQNERFLVVLNFGDVGLSAGLQASDLPASASLPAKADLLLSTQPGREEGSPLELERLKLEPHEGLLLRFPYAA | OC(=O)[C@@]1(C[C@H]2C[C@@H]1C=C2)[NH3+] | 155.100006 | 3.809388 | [NH3+][C@@]1(C(=O)O)C[C@@H]2C=C[C@H]1C2 | -1.72877 |
LPYDASKWEFPRDRLKLGKPLGRQVIEADAFGIDKTATCRTVAVKMLTHSEHRALMSELKILIHIGHHLNVVNLLGACTKPGGPLMVIVEFCKFGNLSTYLRSKRNEFVPYDFLTLEHLICYSFQVAKGMEFLASRKCIHRDLAARNILLSEKNVVKICDFPLKWMAPETIFDRVYTIQSDVWSFGVLLWEIFSLGASPYPGVKIDEEFCRRLKEGTRMRAPDYTTPEMYQTMLDCWHGEPSQRPTFSELVEHLGNLLQAN | COc1ccc(cc1Nc1ncc(o1)c1cccc(c1)c1ccccn1)S(=O)(=O)CC | 0.022 | 7.657578 | CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3cccc(-c4ccccn4)c3)o2)c1 | 0.738223 |
DDEYTKLLHDGIQPVAAIDSNFASFTYTPRSLPEDDTSMAILSMLQDMNFINNYKIDCPTLARFCLMVKKGYRDPPYHNWMHAFSVSHFCYLLYKNLELTNYLEDIEIFALFISCMCHDLDHRGTNNSFQVASKSVLAALYSSEGSVMERHHFAQAIAILNTHGCNIFDHFSRKDYQRMLDLMRDIILATDLAHHLRIFKDLQKMAEVGYDRNNKQHHRLLLCLLMTSCDLSDQTKGWKTTRKIAELIYKEFFSQGDLEKAMGNRPMEMMDREKAYIPELQISFMEHIAMPIYKLLQDLFPKAAELYERVASNREHWTKVSHKFTIRGLPSNNSLDFL | COc1ccccc1CCOc1cncc2n1c(nn2)CC(C)C | 0.3896 | 6.409381 | COc1ccccc1CCOc1cncc2nnc(CC(C)C)n12 | -0.061969 |
SQEDFELIQRIGSGTYGDVYKARNVNTGELAAIKVIKLEPGEDFAVVQQEIIMMKDCKHPNIVAYFGSYLRRDKLWICMEFCGGGSLQDIYHVTGPLSELQIAYVSRETLQGLYYLHSKGKMHRDIKGANILLTDNGHVKLADFGVSAQITATIAAFIGTPYWMAPEVAAVERKGGYNQLCDLWAVGITAIELAELQPPMFDLHPMRALFLMTKSNFQPPKLKDKMKWSNSFHHFVKMALTKNPKKRPTAEKLLQHPFVTQHLTRSLAIELLDKVNNPSTYHDFDDDDPEPLVAVPHR | Nc1ncc(cc1OCc1ccncc1)c1cnc(s1)C1CC[NH2+]CC1 | 0.11 | 6.958607 | Nc1ncc(-c2cnc(C3CC[NH2+]CC3)s2)cc1OCc1ccncc1 | 0.290128 |
ASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDDSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTV | Nc1nc(SCCc2ccccc2)c2=NCN=c2n1 | 0.17 | 6.769551 | Nc1nc(SCCc2ccccc2)c2c(n1)=NCN=2 | 0.168928 |
TNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPT | COc1cc(ccc1Nc1ncc2c(n1)N(C(C)C)c1ccccc1C(=O)N2C)C(=O)N1CCC(CC1)[N@@H+]1CC[N@H+](CC1)C | 4.59 | 5.338187 | COc1cc(C(=O)N2CCC([NH+]3CC[NH+](C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C(C)C)c1ccccc1C(=O)N2C | -0.748689 |
AMGSMAEAEGESLESWLNKATNPSNRQEDWEYIIGFCDQINKELEGPQIAVRLLAHKIQSPQEWEALQALTVLEACMKNCGRRFHNEVGKFRFLNELIKVVSPKYLGDRVSEKVKTKVIELLYSWTMALPEEAKIKDAYHMLKRQGIVQSDPPIPVDRTLI | CC[C@@H]([C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)[NH3+])CC(=O)O)CCC(=O)O)CC(=O)O)CC(C)C)CC(C)C)CC1=NC=NC1)C | 10 | 5 | CC[C@H](C)[C@H](NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]([NH3+])CO)C(=O)O | -0.965494 |
VKKLINSQISLLIGKGLHEFDSLRDPEVNDFRTKMRQFCEEAAAHRQQLGWVEWLQYSFPLQLEPNRALLVNVKFEGSEESFTFQVSTKDMPLALMACALRKKATVFRQQPEEYALQVNGRHEYLYGNYPLCHFQYICSCLHSGLTPHLTMVHSSSILAMRDEQSNLWSLEQPFSIELIEGRKVNAMKLVVQAGLFHGNEMLCKTVSSSEVNVCSEPVWKQRLEFDISVCDLPRMARLCFALYAVVCPIAWANLMLFDYKDQLKTGERCLYMWPSVLLNPAGTVRGNPNTESAAALVIYLPEVAPVYFPALEKILELLREILEYEHEKDLVWKMRHEVQEHFPEALARLLLVTKWNKHEDVAQMLYLLCSWPELPVLSALELLDFSFPDCYVGSFAIKSLRKLTDDELFQYLLQLVQVLKYESYLDCELTKFLLGRALANRKIGHFLFWHLRSEMHVPSVALRFGLIMEAYCRGSTHHMKVLMKQGEALSKLKALNDFVKVSSQKTTKPQTKEMMHMCMRQETYMEALSHLQSPLDPSTLLEEVCVEQCTFMDSKMKPLWIMYSSEEAGSAGNVGIIFKNGDDLRQDMLTLQMIQLMDVLWKQEGLDLRMTPYGCLPTGDRTGLIEVVLHSDTIANIQLNKSNMAATAAFNKDALLNWLKSKNPGEALDRAIEEFTLSCAGYCVATYVLGIGDRHSDNIMIRESGQLFHIDFGHFLGNRVPFILTYDFVHVIQQGKTNNSEKFERFRGYCERAYTILRRHGLLFLHLFALMRAAGLPELSCSKDIQYLKDSLALGKTEEEALKHFRVKFNEALRE | CC[C@@H](c1nc2cccc(c2c(=O)n1c1ccccc1)F)Nc1[nH]cnc2-c1ncn2 | 0.019 | 7.721246 | CC[C@H](Nc1[nH]cnc2ncnc1-2)c1nc2cccc(F)c2c(=O)n1-c1ccccc1 | 0.77904 |
PILKEILIEAPSYAPNSFTFDSTNKGFYTSVQDGRVIKYEGPNSGFVDFAYASPYWNKAFCENSTDAEKRPLCGRTYDISYNLQNNQLYIVDCYYHLSVVGSEGGHATQLATSVDGVPFKWLYAVTVDQRTGIVYFTDVSTLYDDRGVQQIMDTSDKTGRLIKYDPSTKETTLLLKELHVPGGAEVSADSSFVLVAEFLSHQIVKYWLEGPKKGTAEVLVKIPNPGNIKRNADGHFWVSSSEELDGNMHGRVDPKGIKFDEFGNILEVIPLPPPFAGEHFEQIQEHDGLLYIGTLFHGSVGILVY | C=C[C@H]1[C@@H](OC=C([C@H]1CC[NH2+]CCC1=CN=C2C1=CCC=C2)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O | 0.003 | 8.522879 | C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC[NH2+]CCC1=CN=C2C=CCC=C12 | 1.292949 |
LRVGNRYRLGRKIGSGSFGDIYLGTDIAAGEEVAIKLECVKTKHPQLHIESKIYKMMQGGVGIPTIRWCGAEGDYNVMVMELLGPSLEDLFNFCSRKFSLKTVLLLADQMISRIEYIHSKNFIHRDVKPDNFLMGLGKKGNLVYIIDFGLAKKYRDARTHQHIPYRENKNLTGTARYASINTHLGIEQSRRDDLESLGYVLMYFNLGSLPWQGLKAATKRQKYERISEKKMSTPIEVLCKGYPSEFATYLNFCRSLRFDDKPDYSYLRQLFRNLFHRQGFSYDYVFDWNML | Fc1ccc(cc1)c1nn(cc1c1ccnc2c1C(=O)N(C2)C)C | 0.008 | 8.09691 | CN1Cc2nccc(-c3cn(C)nc3-c3ccc(F)cc3)c2C1=O | 1.01987 |
PQFSLWRRPVVTAHIEGQPVEVLLDTGADDSIVTGIELGPHYTPKIVGGIGGFINTKEYKNVKIEVLGKRIKGTIMTGDTPINIFGRNLLTALGMSLNL | O=C(OC(C)(C)C)N[C@H]([C@H](C[C@H](C(=O)N[C@H](c1ncc[nH]1)C(C)C)Cc1ccccc1)O)Cc1ccccc1 | 0.96 | 6.017729 | CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)c1ncc[nH]1 | -0.313049 |
ETLEQVHLTEDGGVVKTILRKGEGGEENAPKKGNEVTVHYVGKLESSGKVFDSSRERNVPFKFHLGQGEVIKGWDICVASMTKNEKCSVRLDSKYGYGEEGCGESIPGNSVLIFEIELISFRE | CCC[C@@H]1/C=C(\C)/C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@@H](C[C@@H]2OC)C)[C@@H](C(=O)N2[C@H](C(=O)O[C@@H]([C@@H]([C@H](C[C@@H]1O)O)C)/C(=C/[C@@H]1CC[C@H]([C@@H](C1)OC)O)/C)CCCC2)O | 0.16 | 6.79588 | CCC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)([C@H](O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)C[C@@H]1O)[C@H](C)C[C@@H]2OC | 0.185807 |
RVRDFVAKLANNTHQHVFGSVSLSWVGDSTGVILVLTTFHVPGQSKLYRSEDYGKNFKDITDLINNTFIRTEFGMAIGPENSGKVVLTAEVSGGSRGGRIFRSSDFAKNFVQTDLPFHPLTQMMYSPQNSDYLLALSTENGLWVSKNFGGKWEEIHKAVCLAKWGSDNTIFFTTYANGSCKADLGALELWRTSDLGKSFKTIGVKIYSFGLGGRFLFASVMADKDTTRRIHVSTDQGDTWSMAQLPSVGQEQFYSILAANDDMVFMHVDEPGDTGFGTIFTSDDRGIVYSKSLDRHLYTTTGGETDFTNVTSLRGVYITSVLSEDNSIQTMITFDQGGRWTHLRKPENSECDATAKNKNECSLHIHASYSISQKLNVPMAPLSEPNAVGIVIAHGSVGDAISVMVPDVYISDDGGYSWTKMLEGPHYYTILDSGGIIVAIEHSSRPINVIKFSTDEGQCWQTYTFTRDPIYFTGLASEPGARSMNISIWGFTWVSYTIDFKDILERNCEEKDYTIWLAHSTDPEDYEDGCILGYKEQFLRLRKSSMCQNGRDYVVTKQPSICLCSLEDFLCDFGYYRPENDSKCVEQPELKGHDLEFCLHLTTNGYRKIPGDKCQGGVNPVREVKDLKKKCTSNFLSPE | CC(CC[N@H+]1[NH2+]NC(=O)C1)C | 63 | 4.200659 | CC(C)CC[N@@H+]1CC(=O)N[NH2+]1 | -1.477934 |
ALRWGIVSVGLISSDFTAVLQTLPRSEHQVVAVAARDLSRAKEFAQKHDIPKAYGSYEELAKDPNVEVAYVGTQHPQHKAAVMLCLAAGKAVLCEKPMGVNAAEVREMVTEARSRGLFLMEAIWTRFFPASEALRSVLAQGTLGDLRVARAEFGKNLTHVPRAVDWAQAGGALLDLGIYCVQFISMVFGGQKPEKISVMGRRHETGVDDTVTVLLQYPGEVHGSFTCSITAQLSNTASVSGTKGMAQLLNPCWCPTELVVKGEHKEFLLPPVPKNCNFDNGAGMSYEAKHVRECLRKGLKESPVIPLVESELLADILEEVRRAIGVTFPQD | CC(=O)c1ccc(cc1)O | 0.97 | 6.013228 | CC(=O)c1ccc(O)cc1 | -0.315935 |
YDNREIVMKYIHYKLSQRGYEWDVVHLALRQAGDDFSRRYRGDFAEMSSQLHLTPFTARGRFATVVEELFRDGVNWGRIVAFFEFGGVMCVESVNREMSPLVDNIALWMTEYLNRHLHTWIQDNGGWDAFVELYG | CCCCN(C(=O)c1nn(c(c1Cl)C)c1ccc(cc1C(=O)N1CCc2c(C1)cccc2)C(=O)NS(=O)(=O)c1ccc2c(c1)cc(cc2)I)CCCC | 0.037 | 7.431798 | CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccc(I)cc4c3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl | 0.593481 |
HMIQAYLGLGSNIGDRESQLNDAIKILNEYDGISVSNISPIYETAPVGYTEQPNFLNLCVEIQTTLTVLQLLECCLKTEECLHRIRKERWGPRTLDVDILLYGEEMIDLPKLSVPHPRMNERAFVLIPLNDIAANVVEPRSKLKVKDLVFVDDSVKRYK | O=C(c1ccc(cc1)c1ccccc1)CSc1nc2c([nH]1)c(=O)[nH]c(=N)[nH]2 | 0.81 | 6.091515 | N=c1[nH]c(=O)c2[nH]c(SCC(=O)c3ccc(-c4ccccc4)cc3)nc2[nH]1 | -0.265747 |
GWNAYIDNLMADGTCQDAAIVGYKDSPSVWAAVPGKTFVNITPAEVGVLVGKDRSSFYVNGLTLGGQKCSVIRDSLLQDGEFSMDLRTKSTGGAPTFNVTVTKTDKTLVLLMGKEGVHGGLINKKCYEMASHLRRSQY | OC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]1 | 90 | 4.045757 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]1 | -1.577239 |
GPLGSDTKLYCICKTPYDESKFYIGCDRCQNWYHGRCVGILQSEAELIDEYVCPQCQSTEDA | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)CCCC[NH3+])[C@H](O)C)CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCCNC(=N)N)CCCC[N+](C)(C)C)CCC(=O)N)C)CCCNC(=N)N | 2.7 | 5.568636 | C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCC[N+](C)(C)C)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[NH3+])C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O | -0.600953 |
DKICLGHHAVSNGTKVNTLTERGVEVVNATETVERTNVPRICSKGKRTVDLGQCGLLGTITGPPQCDQFLEFSADLIIERREGSDVCYPGKFVNEEALRQILRESGGIDKETMGFTYSGIRTNGTTSACRRSGSSFYAEMKWLLSNTDNAAFPQMTKSYKNTRKDPALIIWGIHHSGSTTEQTKLYGSGNKLITVGSSNYQQSFVPSPGARPQVNGQSGRIDFHWLILNPNDTVTFSFNGAFIAPDRASFLRGKSMGIQSEVQVDANCEGDCYHSGGTIISNLPFQNINSRAVGKCPRYVKQESLLLATGMKNVPE | OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O)[C@@H]([C@H]([C@H]1O)O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)C(=O)O)O | 0.5 | 6.30103 | CC(=O)N[C@@H]1[C@@H](O)C[C@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]3O)[C@@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO | -0.131431 |
KRAIYPGTFDPITNGHIDIVTRATQMFDHVILAIAASPSKKPMFTLEERVALAQQATAHLGNVEVVGFSDLMANFARNQHATVLIRGLRAVADFEYEMQLAHMNRHLMPELESVFLMPSKEWSFISSSLVKEVARHQGDVTHFLPENVHQALMAKLA | C=Cc1cncn1[C@@H]1c2ccccc2C(=O)OC1(C)C | 136 | 3.866461 | C=Cc1cncn1[C@@H]1c2ccccc2C(=O)OC1(C)C | -1.692182 |
DPKIVNIGAVLSTKKHEQIFREAVNQANKRHFTRKIQLQATSVTHRPNAIQMALSVCEDLISSQVYAILVSHPPAHLTPTPISYTAGFYRIPVIGLTTRMSIYSDKSIHLSFLRTVPPYSHQALVWFEMMRLFNWNHVILIVSDDHEGRAAQKKLETLLEGGPKADKVLQFEPGTKNLTALLLEAKELEARVIILSASEDDATAVYKSAAMLDMTGAGYVWLVGEREISGSALRYAPDGIIGLQLINGKNESAHISDAVAVVAQAIHELFEMENITDPPRGCVGNTNIWKTGPLFKRVLMSSKYPDGVTGRIEFNEDGDRKFAQYSIMNLQNRKLVQVGIFNGSYIIQNDRKIIWPGG | O[C@@H](C[N@@H+](CC(C)C)CCc1ccc(c(c1)Cl)Cl)COc1ccc(cc1)NS(=O)(=O)C | 0.175 | 6.756962 | CC(C)C[N@@H+](CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc1ccc(NS(C)(=O)=O)cc1 | 0.160857 |
GPSCKHCKDDVNRLCRVCACHLCGGRQDPDKQLMCDECDMAFHIYCLDPPLSSVPSEDEWYCPECR | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)O)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)[NH3+])CCCNC(=N)N | 2.2 | 5.657578 | CC(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](C)C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)O | -0.543935 |
DDWEIPDGQITVGQRIGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQAFKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHIIETKFEMIKLIDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGLATVKSRSGSILWMAPEVIRMQDKNPYSFQSDVYAFGIVLYELMTGQLPYSNINNRDQIIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPLFPQILASIELLARSLPK | CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)Nc1cnc(c(c1)Br)N)F | 0.11 | 6.958607 | CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc(N)c(Br)c2)c1F | 0.290128 |
SGSMKDYDELLKYYELHETIGTAKVKLACHILTGEMVAIKIMDKNIKTEIEALKNLRHQHICQLYHVLETANKIFMVLEYCPGGELFDYIISQDRLSEEETRVVFRQIVSAVAYVHSQGYAHRDLKPENLLFDEYHKLKLIDFGLGSLAYAAPELIQGKGSEADVWSMGILLYVLMCGFLPFDDDNVMALYKKIMRGKYDVPKWLSPSSILLLQQMLQVDPKKRISMKNLLNHPWIMQDYNYPVEWQSKNPFIHLDDDCVTELSVHHRNNRQTMEDLISLWQYDHLTATYLLLLAKKARGKPVRLR | O[C@@H]1N(c2c(C1(C)C)cnc(n2)Nc1cccc(c1)C[NH+]1CCCC1)[C@H]1CCc2c1cccc2O | 0.0014 | 8.853872 | CC1(C)c2cnc(Nc3cccc(C[NH+]4CCCC4)c3)nc2N([C@H]2CCc3c(O)cccc32)[C@H]1O | 1.505142 |
PTFNPPVPYFGRLQGGLTARRTIIIKGYVPPTGKSFAINFKVGSSGDIALHINPRMGNGTVVRNSLLNGSWGSEEKKITHNPFGPGQFFDLSIRCGLDRFKVYANGQHLFDFAHRLSAFQRVDTLEIQGDVTLSYVQI | OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)OS(=O)(=O)O)O | 1,400 | 2.853872 | O=S(=O)(O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O | -2.341331 |
VETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVE | Cc1cccc(c1)CC1=C2CC(=C(C=C2N=N1)O)C(=O)N(Cc1ccccc1)C | 0.25 | 6.60206 | Cc1cccc(CC2=C3CC(C(=O)N(C)Cc4ccccc4)=C(O)C=C3N=N2)c1 | 0.061553 |
TQQPIVTGTSVISMKYDNGVIIAADNLGSYGSLLRFNGVERLIPVGDNTVVGISGDISDMQHIERLLKDLVTENAYDNPLADAEEALEPSYIFEYLATVMYQRRSKMNPLWNAIIVAGVQSNGDQFLRYVNLLGVTYSSPTLATGFGAHMANPLLRKVVDRESDIPKTTVQVAEEAIVNAMRVLYYRDARSSRNFSLAIIDKNTGLTFKKNLQVENMKWDFAKDIKGYGTQKI | O=C(N[C@H](C(=O)O)C(C)C)N[C@H](C(=O)N[C@H]1CCCCNC(=O)CC[C@@H](NC1=O)C(C)C)C(C)C | 7.8 | 5.107905 | CC(C)[C@H](NC(=O)N[C@H](C(=O)N[C@H]1CCCCNC(=O)CC[C@H](C(C)C)NC1=O)C(C)C)C(=O)O | -0.896318 |
EMQLTPFLILLRKTLEQLQEKDTGNIFSEPVPLSEVPDYLDHIKKPMDFFTMKQNLEAYRYLNFDDFEEDFNLIVSNCLKYNAKDTIFYAAVRLREQGGAVLRQARRQAEKM | CCN1C(=O)C(=C)Nc2c1ccc(c2)C(=O)N[C@H](c1cnn(c1C)C)C | 20 | 4.69897 | C=C1Nc2cc(C(=O)N[C@@H](C)c3cnn(C)c3C)ccc2N(CC)C1=O | -1.158478 |
VPTGGDDPTKIAMLGLTFDDVLLLPAASDVLPANADTSSQLTKKIRLKVPLVSSAMDTVTEARMAIAMARAGGMGVLHRNLPVAEQAAQVETVKRSGGLLVGAAVGVGDDAWERAMALRDAGVDVLVVDTAHAHNRKVLDMVHRLKTTVGDEIEVVGGNVATRAAAAALVEAGADAVKVGVGPGSICTTRVVAGVGAPQITAILEAVAACAPHGVPVIADGGLQYSGDIAKALAAGASTAMLGSLLAGTAESPGELILVNGKQFKSYRGMGSLGAMQLVPEGIEGRVPFRGPLSTVIHQLVGGLRAAMGYTGSATIEELQQAQFVQITAAG | O=C(N1CCN(CC1)S(=O)(=O)c1cccc2c1ccnc2)Nc1cccc(c1Cl)Cl | 0.9 | 6.045757 | O=C(Nc1cccc(Cl)c1Cl)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1 | -0.295081 |
TTIVGVKFNNGVVIAADTRSTQGPIVADKNCAKLHRISPKIWCAGAGTAADTEAVTQLIGSNIELHSLYTSREPRVVSALQMLKQHLFKYQGHIGAYLIVAGVDPTGSHLFSIHAHGSTDVGYYLSLGSGSLAAMAVLESHWKQDLTKEEAIKLASDAIQAGIWNDLGSGSNVDVCVMEIGKDAEYLRNYLTPNVREEKQKSYKFPRGTTAVLKESIVNICD | OC[C@H]([C@@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C[NH+]1CCOCC1)CCc1ccccc1)CC(C)C)Cc1ccccc1)CC(C)C)O)C | 0.113 | 6.946921 | CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)C[NH+]1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@H](C)CO | 0.282636 |
MADLELERAADVRWEEQAEISGSSLEDGAYRIKQKGILGYSQIGAGVYKEGTFHTMWHVTRGAVLMHKGKRIEPSWADVKKDLISYGGGWKLEGEWKEGEEVQVLALEPGKNPRAVQTKPGLFKTNTGTIGAVSLDFSPGTSGSPIVDKKGKVVGLYGIANTEK | [NH3+]Cc1ccc(cc1)c1ncc(nc1c1ccc(cc1)c1cocc1)OCC1CC[NH2+]CC1 | 0.59 | 6.229148 | [NH3+]Cc1ccc(-c2ncc(OCC3CC[NH2+]CC3)nc2-c2ccc(-c3ccoc3)cc2)cc1 | -0.177513 |
DSQIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACSGLFYSIFTDQLKRNLSVINLDPEINPEGFNILLDFMYTSRLNLREGNIMAVMATAMYLQMEHVVDTCRKFIKAS | N#Cc1cnn2c1nc(Nc1ccc(c(c1)NC(=O)C)N1CC[C@H](C1)[NH+](C)C)cc2N[C@@H]1C=C1 | 61 | 4.21467 | CC(=O)Nc1cc(Nc2cc(NC3C=C3)n3ncc(C#N)c3n2)ccc1N1CC[C@@H]([NH+](C)C)C1 | -1.468952 |
ALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLYDLLLEMLDAHRLHA | Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(cc1)OC[C@H]([NH+]1CCCC1)C | 0.0017 | 8.769551 | C[C@H](COc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)cc1)[NH+]1CCCC1 | 1.451086 |
QHLVLIGFMGSGKSSLAQELGLALKLEVLDTDMIISERVGLSVREIFEELGEDNFRMFEKNLIDELKTLKTPHVISTGGGIVMHENLKGLGTTFYLKMDFETLIKRLNQKEREKRPLLNNLTQAKELFEKRQALYEKNASFIIDARGGLNNSLKQVLQFI | O[C@H]1[C@H](O)CC(=C[C@H]1OP(=O)(O)O)C(=O)O | 0.32 | 6.49485 | O=C(O)C1=C[C@@H](OP(=O)(O)O)[C@@H](O)[C@H](O)C1 | -0.007177 |
SMFLPPPECPVFEPSWEEFADPFAFIHKIRPIAEQTGICKVRPPPDWQPPFACDVDKLHFTPRIQRLNELEAQTRVKRDYTLRTFGEMADAFKSDYFNMPVHMVPTELVEKEFWRLVSTIEEDVTVEYGADIASKEFGSGFPVRDIKLSPEEEEYLDSGWNLNNMPVMEQSVLAHITADICGMKLPWLYVGMCFSSFCWHIEDHWSYSINYLHWGEPKTWYGVPGYAAEQLENVMKKLAPELFVSQPDLLHQLVTIMNPNTLMTHEVPVYRTNQCAGEFVITFPRAYHSGFNQGFNFAEAVNFCTVDWLPLGRQCVEHYRLLHRYCVFSHDEMICKMASKADVLDVVVASTVQKDMAIMIEDEKALRETVRKLGVIDSERMDFELLPDDERQCVKCKTTCFMSAISCSCKPGLLVCLHHVKELCSCPPYKYKLRYRYTLDDLYPMMNALKLRAE | CCN(C(=O)C[NH2+]Cc1nccc(c1)C(=O)O)CC[NH+](C)C | 0.004 | 8.39794 | CCN(CC[NH+](C)C)C(=O)C[NH2+]Cc1cc(C(=O)O)ccn1 | 1.212854 |
NVIKMKSSDFLEKVSLAFHRTQGLMIMKTVYKGPNCIEHNEALLEEAKMMNRLRHSRVVKLLGVIIEEGKYSLVMEYMEKGNLMHVLKAEMSTPLSVKGRIILEIIEGMAYLHGKGVIHKDLKPENILVDNDFHIKIADLGLASFKMWSKLNNEEHNEGTLYYMAPEHLNDVNAKPTEKSDVYSFAVVLWAIFANKEPYENAIAEQQLIMAIKSGNRPDVDDITEYCPREIISLMKLCWEANPEARPTFPGIEEKFRPFYLSQLE | COc1ncc2c(c1)CC[C@@H](C(=O)N2C)NC(=O)c1nn2c(n1)CC[C@H]2c1ccccc1 | 0.021 | 7.677781 | COc1cc2c(cn1)N(C)C(=O)[C@@H](NC(=O)c1nc3n(n1)[C@H](c1ccccc1)CC3)CC2 | 0.751175 |
SMLWVGVVSIFPEMFRAISDYGITSRAVKQGLLTLTCWNPRVYTEDRHQTVDDRPFGGGPGMVMKIKPLEGALADARQAAGGRKAKVIYLSPQGRQLTQAGVRELAEEEALILIAGRYEGIDERFIEEHVDEEWSIGDYVLSGGELPAMVLVDAVTRLLPGALTDGLLDCPHYTRPEVYADKRVPEVLLSGNHEHIRRWRLQQALGRTWERRADLLDSRSLSGEEQKLLAEYIRQR | CCCCCCCC[NH2+]Cc1ccc(cc1)CNC(=O)c1csc2c1c(=O)nc[nH]2 | 0.0016 | 8.79588 | CCCCCCCC[NH2+]Cc1ccc(CNC(=O)c2csc3[nH]cnc(=O)c23)cc1 | 1.467965 |
SDWSGSVPANAENGKSTGLILKQGDTISVVAHGWVKYGRDNVEWAAPDGPVPNNPQPSSIATLVAKIANKKFAIGNGVLHKTVPVDGELILLFNDVPGTFGDNSGEFQVEVIIESRYSPLK | OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O | 110 | 3.958607 | OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O | -1.633109 |
WRQQWSGPGTTKRFPETVLARCVKYTEIHPEMRHVDCQSVWDAFKGAFISKHPCDITEEDYQPLMKLGTQTVPCNKILLWSRIKDLAHQFTQVQRDMFTLEDTLLGYLADDLTWCGEFATSKINYQSCPDWRKDCSNNPVSVFWKTVSRRFAEAACDVVHVMLDGSRSKIFDKDSTFGSVQVHNLQPEKVQTLEAWVIHGSRDLCQDPTIKELESIISKRNIQFSCKNIYRPDKFLQCVKN | Cc1cc(NCc2c(C)cccc2C)c2c(n1)c(ccc2)C(=O)N | 7.2 | 5.142667 | Cc1cc(NCc2c(C)cccc2C)c2cccc(C(N)=O)c2n1 | -0.874033 |
FACKTANGTAIPIGGGSANVYVNLAPVVNVGQNLVVDLSTQIFCHNDYPETITDYVTLQRGSAYGGVLSNFSGTVKYSGSSYPFPTTSETPRVVYNSRTDKPWPVALYLTPVSSAGGVAIKAGSLIAVLILRQTNNYNSDDFQFVWNIYANNDVVVPT | OC[C@H]1O[C@H](OCC#Cc2ccc(cc2)OC)[C@H]([C@H]([C@@H]1O)O)O | 0.1046 | 6.980468 | COc1ccc(C#CCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1 | 0.304143 |
MERYENLFAQLNDRREGAFVPFVTLGDPGIEQSLKIIDTLIDAGADALELGVPFSDPLADGPTIQNANLRAFAAGVTPAQCFEMLALIREKHPTIPIGLLMYANLVFNNGIDAFYARCEQVGVDSVLVADVPVEESAPFRQAALRHNIAPIFICPPNADDDLLRQVASYGRGYTYLLSHHLIEKLKEYHAAPALQGFGISSPEQVSAAVRAGAAGAISGSAIVKIIEKNLASPKQMLAELRSFVSAMKAASRA | O=C(c1ccc(cc1)OC(F)(F)F)NCCOP(=O)(O)O | 280 | 3.552842 | O=C(NCCOP(=O)(O)O)c1ccc(OC(F)(F)F)cc1 | -1.893236 |
RGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNI | N=C1N[C@](C(=O)N1C)(CCC1CCCCC1)C[C@H]1CCC[C@H](C1)NC(=O)c1ccncc1 | 0.039 | 7.408936 | CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)c3ccncc3)C2)C1=O | 0.578824 |
SKISEAVKRARAAFSSGRTRPLQFRIQQLEALQRLIQEQEQELVGALAADLHKNEWNAYYEEVVYVLEEIEYMIQKLPEWAADEPVEKTPQTQQDELYIHSEPLGVVLVIGTWNYPFNLTIQPMVGAIAAGNAVVLKPSELSENMASLLATIIPQYLDKDLYPVINGGVPETTELLKERFDHILYTGSTGVGKIIMTAAAKHLTPVTLELGGKSPCYVDKNCDLDVACRRIAWGKFMNSGQTCVAPDYILCDPSIQNQIVEKLKKSLKEFYGEDAKKSRDYGRIISARHFQRVMGLIEGQKVAYGGTGDAATRYIAPTILTDVDPQSPVMQEEIFGPVLPIVCVRSLEEAIQFINQREKPLALYMFSSNDKVIKKMIAETSSGGVAANDVIVHITLHSLPFGGVGNSGMGSYHGKKSFETFSHRRSCLVRPLMNDEGLKVRYPPSPA | CCC(=O)c1ccccc1 | 12 | 4.920819 | CCC(=O)c1ccccc1 | -1.016255 |
AHAEERLLKKLFSGYNKWSRPVANISDVVLVRFGLSIAQLIDVDEKNQMMTTNVWVKQEWHDYKLRWDPADYENVTSIRIPSELIWRPDIVLYNNADGDFAVTHLTKAHLFHDGRVQWTPPAIYKSSCSIDVTFFPFDQQNCTMKFGSWTYDKAKIDLVNMHSRVDQLDFWESGEWVIVDAVGTYNTRKYECCAEIYPDITYAFVIRRLPLFYTINLIIPCLLISCLTVLVFYLPSECGEKITLCISVLLSLTVFLLLITEIIPSTSLVIPLIGEYLLFTMIFVTLSIVITVFVLNVHHRSPRTHTMPTWVRRVFLDIVPRLLLERSVKEDWKYVAMVIDRIFLWMFIIVCLLGTVGLFLPPW | C[N@@H+]1CCC[C@H]1c1cccnc1 | 0.0182 | 7.739929 | C[N@@H+]1CCC[C@H]1c1cccnc1 | 0.791017 |
KETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV | O[P@]1(=O)O[P@@](=O)(O)O[P@](=O)(O)O[P@](=O)(O[P@](=O)(O[P@@](=O)(O1)O)O)O | 6.2 | 5.207608 | O=[P@]1(O)O[P@](=O)(O)O[P@](=O)(O)O[P@@](=O)(O)O[P@](=O)(O)O[P@@](=O)(O)O1 | -0.832401 |
NWSVEDIVKGINSNNLESQLQATQAARKLLSREKQPPIDNIIRAGLIPKFVSFLGKTDCSPIQFESAWALTNIASGTSEQTKAVVDGGAIPAFISLLASPHAHISEQAVWALGNIAGDGSAFRDLVIKHGAIDPLLALLAVPDLSTLACGYLRNLTWTLSNLCRNKNPAPPLDAVEQILPTLVRLLHHNDPEVLADSCWAISYLTDGPNERIEMVVKKGVVPQLVKLLGATELPIVTPALRAIGNIVTGTDEQTQKVIDAGALAVFPSLLTNPKTNIQKEATWTMSNITAGRQDQIQQVVNHGLVPFLVGVLSKADFKTQKEAAWAITNYTSGGTVEQIVYLVHCGIIEPLMNLLSAKDTKIIQVILDAISNIFQAAEKLGETEKLSIMIEECGGLDKIEALQRHENESVYKASLNLIEKYFS | 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)NCC(=O)N[C@@H]([C@H](CC)C)C(=O)O)[C@H](O)C)CC1=CN=C2[C@H]1C=CC=C2)CC1=NC=NC1)CCCC[NH3+])NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)C[NH3+])CCCC[NH3+] | 0.0458 | 7.339135 | CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC1=CN=C2C=CC=C[C@@H]12)NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)C[NH3+])[C@@H](C)CC)[C@@H](C)O)C(=O)O | 0.534076 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | Oc1ccc(cc1)O | 0.09 | 7.045757 | Oc1ccc(O)cc1 | 0.345998 |
VEKVFFVTSPIYYVNAAPHIGHVYSTLITDVIGRYHRVKGERVFALTGTDEHGQKVAEAAKQKQVSPYDFTTAVAGEFKKCFEQMDYSIDYFIRTTNEQHKAVVKELWTKLEQKGDIYLGRYEGWYSISDESFLTPQNITDGVDKDGNPCKVSLESGHVVTWVSEENYMFRLSAFRERLLEWYHANPGCIVPEFRRREVIRAVEKGLPDLSVSRARATLHNWAIPVPGNPDHCVYVWLDALTNYLTGSRLRVDESGKEVSLVDDFNELERFPADVHVIGKDILKFHAIYWPAFLLSAGLPLPKKIVAHGWWTKNVFDPVEKAEEFGYDALKYFLLRESGFSDDGDYSDKNMIARLNGELADTLGNLVMRCTSAKINVNGEWPSPAAYTEEDESLIQLIKDLPGTADHYYLIPDIQKAIIAVFDVLRAINAYVTDMAPWKLVKTDPERLRTVLYITLEGVRVTTLLLSPILPRKSVVIFDMLGVPEVHRKGIENFEFGAVPPGTRLGPAVEVLFSKRS | Clc1ccc2-c([nH]1)nc(n2)N(CC[NH2+][C@@H]1CCNc2c1cc(Cl)cc2Cl)C | 0.05 | 7.30103 | CN(CC[NH2+][C@@H]1CCNc2c(Cl)cc(Cl)cc21)c1nc2ccc(Cl)[nH]c-2n1 | 0.509648 |
GLFVTLEGPEGAGKSTNRDYLAERLRERGIEVQLTREPGGTPLAERIRELLLAPSDEPMAADTELLLMFAARAQHLAGVIRPALARGAVVLCDRFTDATYAYQGGGRGLPEARIAALESFVQGDLRPDLTLVFDLPVRLDRFEQEDRRFFEAVRQTYLQRAAQAPERYQVLDAGLPLAEVQAGLDRLLPNLLER | NC(=O)c1cccc(c1)c1cnc2c(c1)n(C)c(=O)[nH]2 | 0.44 | 6.356547 | Cn1c(=O)[nH]c2ncc(-c3cccc(C(N)=O)c3)cc21 | -0.09584 |
NYLMLNKSLCKVEGWVVVAKDNAIRFGESEQIIVTREPYVSCDPLGCKMYALHQGTTIRNKHSNGTIHDRTAFRGLISTPLGSPPIVSNSDFLCVGWSSTSCHDGIGRMTICVQGNNDNATATVYYDRRLTTTIKTWAGNILRTQESECVCHNGTCVVIMTDGSASSQAYTKVLYFHKGLVIKEEALKGSARHIEECSCYGHNSKVTCVCRDNWQGANRPVIEIDMNAMEHTSQYLCTGVLTDTSRPSDKSIGDCNNPITGSPGAPGVKGFGFLDSGNTWLGRTISPRSRSGFEMLKIPNAGTDPNSRITERQEIVDNNNWSGYSGSFIDYWDESSECYNPCFYVELIRGRPEEAKYVWWTSNSLVALCGSPVPVGSGSFPDGAQIQYFS | CCC(O[C@@H]1C[C@@H](C[C@@H]([C@H]1NC(=O)C)[NH3+])C(=O)O)CC | 0.00084 | 9.075721 | CCC(CC)O[C@@H]1C[C@H](C(=O)O)C[C@H]([NH3+])[C@H]1NC(C)=O | 1.647365 |
MLSFQYPDVYRDETAIQDYHGHKVCDPYAWLEDPDSEQTKAFVEAQNKITVPFLEQCPIRGLYKERMTELYDYPKYSCHFKKGKRYFYFYNTGLQNQRVLYVQDSLEGEARVFLDPNILSDDGTVALRGYAFSEDGEYFAYGLSASGSDWVTIKFMKVDGAKELPDVLERVKFSCMAWTHDGKGMFYNAYPQQDGKSDGTETSTNLHQKLYYHVLGTDQSEDILCAEFPDEPKWMGGAELSDDGRYVLLSIREGCDPVNRLWYCDLQQESNGITGILKWVKLIDNFEGEYDYVTNEGTVFTFKTNRHSPNYRLINIDFTDPEESKWKVLVPEHEKDVLEWVACVRSNFLVLCYLHDVKNTLQLHDLATGALLKIFPLEVGSVVGYSGQKKDTEIFYQFTSFLSPGIIYHCDLTKEELEPRVFREVTVKGIDASDYQTVQIFYPSKDGTKIPMFIVHKKGIKLDGSHPAFLYGYGGFNISITPNYSVSRLIFVRHMGGVLAVANIRGGGEYGETWHKGGILANKQNCFDDFQCAAEYLIKEGYTSPKRLTINGGSNGGLLVATCANQRPDLFGCVIAQVGVMDMLKFHKYTIGHAWTTDYGCSDSKQHFEWLIKYSPLHNVKLPEADDIQYPSMLLLTADHDDRVVPLHSLKFIATLQYIVGRSRKQNNPLLIHVDTKAGHGAGKPTAKVIEEVSDMFAFIARCLNIDWIP | OC[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1 | 0.00033 | 9.481486 | O=C([C@@H]1CCCN1C(=O)OCc1ccccc1)N1CCC[C@H]1CO | 1.907492 |
MQTFQADLAIVGAGGAGLRAAIAAAQANPNAKIALISKVYPMRSHTVAAEGGSAAVAQDHDSFEYHFHDTVAGGDWLCEQDVVDYFVHHCPTEMTQLELWGCPWSRRPDGSVNVRRFGGMKIERTWFAADKTGFHMLHTLFQTSLQFPQIQRFDEHFVLDILVDDGHVRGLVAMNMMEGTLVQIRANAVVMATGGAGRVYRYNTNGGIVTGDGMGMALSHGVPLRDMEFVQYHPTGLPGSGILMTEGCRGEGGILVNKNGYRYLQDYGMGPETPLGEPKNKYMELGPRDKVSQAFWHEWRKGNTISTPRGDVVYLDLRHLGEKKLHERLPFICELAKAYVGVDPVKEPIPVRPTAHYTMGGIETDQNCETRIKGLFAVGECSSVGLHGANRLGSNSLAELVVFGRLAGEQATERAATAGNGNEAAIEAQAAGVEQRLKDLVNQDGGENWAKIRDEMGLAMEEGCGIYRTPELMQKTIDKLAELQERFKRVRITDTSSVFNTDLLYTIELGHGLNVAECMAHSAMARKESRGAHQRLDEGCTERDDVNFLKHTLAFRDADGTTRLEYSDVKITTLPPA | OC(=O)CC(=O)C(=O)O | 0.3 | 6.522879 | O=C(O)CC(=O)C(=O)O | 0.010792 |
TTIVALKYPGGVVMAGDRRSTQGNMISGRDVRKVYITDDYTATGIAGTAAVAVEFARLYAVELEHYEKLEGVPLTFAGKINRLAIMVRGNLAAAMQGLLALPLLAGYDIHASDPQSAGRIVSFDAAGGWNIEEEGYQAVGSGSLFAKSSMKKLYSQVTDGDSGLRVAVEALYDAADDDSATGGPDLVRGIFPTAVIIDADGAVDVPESRIAELARAIIESRS | COC[C@@H](C(=O)NCc1cccc2c1cccc2)NC(=O)[C@H](CC(=O)N(CC)CC)NC(=O)CCc1ccccc1 | 0.023 | 7.638272 | CCN(CC)C(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](COC)C(=O)NCc1cccc2ccccc12 | 0.725847 |
AMGSMERASLIQKAKLAEQAERYEDMAAFMKGAVEKGEELSCEERNLLSVAYKNVVGGQRAAWRVLSSIEQKSNGPEVREYREKVETELQGVCDTVLGLLDSHLIKEAGDAESRVFYLKMKGDYYRYLAEVATGDDKKRIIDSARSAYQEAMDISKKEMPPTNPIRLGLALNFSVFHYEIANSPEEAISLAKTTFDEAMADLHTLSEDSYKDSTLIMQLLRDNLTLWT | O=C(Nc1cccc(c1)C(F)(F)F)COc1ccccc1P(=O)(O)O | 165 | 3.782516 | O=C(COc1ccccc1P(=O)(O)O)Nc1cccc(C(F)(F)F)c1 | -1.745997 |
GPLGSDHGETLCGACGDSDGADEFWICCDLCEKWFHGKCVKITPARAEHIKQYKCPSCSN | [NH3+]CCCC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCCNC(=N)N)CCCC[NH+](C)C)CCC(=O)N)C)CCCNC(=N)N | 14.2 | 4.847712 | C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCC[NH+](C)C)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[NH3+])C(=O)O)[C@@H](C)O)[C@@H](C)O | -1.063123 |
NQFYSVEVSTFTVLKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKKLSRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLVMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLASFMMVTRYYRAPEVILGMGYKENVDIWSVGCIMGEMVRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVENRPKYAGLTFPKLFPDSLFPADSEHNKLKASQARDLLSKMLVIDPAKRISVDDALQHPYINVWYDPAEVEAPPEHTIEEWKELIYKEVMN | COc1ccc(cc1)Nc1ncc2c(n1)n(C1CCCC1)c(n2)Nc1ccccc1F | 0.21 | 6.677781 | COc1ccc(Nc2ncc3nc(Nc4ccccc4F)n(C4CCCC4)c3n2)cc1 | 0.110096 |
SKPQPIAAANWKCNGSQQSLSELIDLFNSTSINHDVQCVVASTFVHLAMTKERLSHPKFVIAAQNAIAKSGAFTGEVSLPILKDFGVNWIVLGHSERRAYYGETNEIVADKVAAAVASGFMVIACIGETLQERESGRTAVVVLTQIAAIAKKLKKADWAKVVIAYEPVWAIGTGKVATPQQAQEAHALIRSWVSSKIGADVAGELRILYGGSVNGKNARTLYQQRDVNGFLVGGASLKPEFVDIIKATQ | OC(=O)CCP(=O)(O)O | 27,000 | 1.568636 | O=C(O)CCP(=O)(O)O | -3.165269 |
SMNPPPPETSNPNKPKAQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINE | CCOc1cc(ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C)N1CCC(CC1)O | 1.6 | 5.79588 | CCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C | -0.455272 |
PQITLWKRPLVTIRIGGQLKEALLDTGADDTVIEENLPGWKPKIGGIGGFIKVRQYDQIPVEIGHKAIGTVLVGPTPVNIIGRNLLTQIGTLNF | CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCCNC(=N)N)CCC(=O)N)[NH2+]C[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H]([C@H](O)C)NC(=O)C)CCCC | 0.42 | 6.376751 | CCCC[C@@H](C[NH2+][C@@H](CCCC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)CC | -0.082888 |
MQKAVVMDEQAIRRALTRIAHEIIERNKGIDGCVLVGIKTRGIYLARRLAERIEQIEGASVPVGELDITLYRDVPFPVTERNVILVDDVLFTGRTVRAAMDAVMDLGRPARIQLAVLVDRGHRELPIRADFVGKNVPTSRSELIVVELSEVDGIDQVSIHEK | O[C@@H]1[C@H](O)[C@H](O[C@H]1n1ccc(=O)[nH]c1=O)COP(=O)(O)O | 30 | 4.522879 | O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | -1.271366 |
MKQQNFCVVELLPSDPEYNTVASKFNQTCSHFRIEKIERIQNPDLWNSYQAKKKTMDAKNGQTMNEKQLFHGTDAGSVPHVNRNGFNRSYAGKNAVAYGKGTYFAVNANYSANDTYSRPDANGRKHVYYVRVLTGIYTHGNHSLIVPPSKNPQNPTDLYDTVTDNVHHPSLFVAFYDYQAYPEYLITFRK | CC#Cc1ccc2c(c1C)nc([nH]c2=O)CSc1ccc(cc1)C(=O)O | 0.917 | 6.037631 | CC#Cc1ccc2c(=O)[nH]c(CSc3ccc(C(=O)O)cc3)nc2c1C | -0.300291 |
Subsets and Splits