seq stringlengths 36 4.13k | smiles stringlengths 9 580 | affinity_uM float32 0 60.6k | neg_log10_affinity_M float32 1.22 12 | smiles_can stringlengths 9 579 | affinity float32 -3.39 3.52 |
|---|---|---|---|---|---|
MTLRAAVFDLDGVLALPAVFGVLGRTEEALALPRGLLNDAFQKGGPEGATTRLMKGEITLSQWIPLMEENCRKCSETAKVCLPKNFSIKEIFDKAISARKINRPMLQAALMLRKKGFTTAILTNTWLDDRAERDGLAQLMCELKMHFDFLIESCQVGMVKPEPQIYKFLLDTLKASPSEVVFLDDIGANLKPARDLGMVTILVQDTDTALKELEKVTGIQLLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTF... | CNc1cc(C)cc(n1)N1CCC(CC1)C(=O)NCc1ccccc1C(F)(F)F | 0.01 | 8 | CNc1cc(C)cc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1 | 0.957743 |
MEALMARGALTGPLRALCLLGCLLSHAAAAPSPIIKFPGDVAPKTDKELAVQYLNTFYGCPKESCNLFVLKDTLKKMQKFFGLPQTGDLDQNTIETMRKPRCGNPDVANYNFFPRKPKWDKNQITYRIIGYTPDLDPETVDDAFARAFQVWSDVTPLRFSRIHDGEADIMINFGRWEHGDGYPFDGKDGLLAHAFAPGTGVGGDSHFDDDELWTLGEGQVVRVKYGNADGEYCKFPFLFNGKEYNSCTDTGRSDGFLWCSTTYNFEKDGKYGFCPHEALFTMGGNAEGQPCKFPFRFQGTSYDSCTTEGRTDGYRWCGTT... | NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)C(Cc1cc(no1)-c1ccc(cc1)-c1cccc(Cl)c1)CP(O)(=O)c1ccc(Br)cc1 | 0.192 | 6.716699 | NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)C(Cc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1)CP(=O)(O)c1ccc(Br)cc1 | 0.135045 |
MEKYVRLQKIGEGSFGKAILVKSTEDGRQYVIKEINISRMSSKEREESRREVAVLANMKHPNIVQYRESFEENGSLYIVMDYCEGGDLFKRINAQKGVLFQEDQILDWFVQICLALKHVHDRKILHRDIKSQNIFLTKDGTVQLGDFGIARVLNSTVELARTCIGTPYYLSPEICENKPYNNKSDIWALGCVLYELCTLKHAFEAGSMKNLVLKIISGSFPPVSLHYSYDLRSLVSQLFKRNPRDRPSVNSILEKGFIAKRIEKFLSPQLIAEEFCLKTFSKFGSQPIPAKRPASGQNSISVMPAQKITKPAAKYGIPLA... | Oc1ccc(\C=C2\Oc3ccccc3C2=O)cc1O | 11.5 | 4.939302 | O=C1/C(=C\c2ccc(O)c(O)c2)Oc2ccccc21 | -1.004406 |
MKRSLRKMWRPGEKKEPQGVVYEDVPDDTEDFKESLKVVFEGSAYGLQNFNKQKKLKRCDDMDTFFLHYAAAEGQIELMEKITRDSSLEVLHEMDDYGNTPLHCAVEKNQIESVKFLLSRGANPNLRNFNMMAPLHIAVQGMNNEVMKVLLEHRTIDVNLEGENGNTAVIIACTTNNSEALQILLKKGAKPCKSNKWGCFPIHQAAFSGSKECMEIILRFGEEHGYSRQLHINFMNNGKATPLHLAVQNGDLEMIKMCLDNGAQIDPVEKGRCTAIHFAATQGATEIVKLMISSYSGSVDIVNTTDGCHETMLHRASLFD... | CC(C)(C)c1ccc(OC(=O)N2CCN(CC2)c2ncccc2Cl)cc1 | 1.6 | 5.79588 | CC(C)(C)c1ccc(OC(=O)N2CCN(c3ncccc3Cl)CC2)cc1 | -0.455272 |
MGQTGKKSEKGPVCWRKRVKSEYMRLRQLKRFRRADEVKSMFSSNRQKILERTEILNQEWKQRRIQPVHILTSVSSLRGTRECSVTSDLDFPTQVIPLKTLNAVASVPIMYSWSPLQQNFMVEDETVLHNIPYMGDEVLDQDGTFIEELIKNYDGKVHGDRECGFINDEIFVELVNALGQYNDDDDDDDGDDPEEREEKQKDLEDHRDDKESRPPRKFPSDKIFEAISSMFPDKGTAEELKEKYKELTEQQLPGALPPECTPNIDGPNAKSVQREQSLHSFHTLFCRRCFKYDCFLHPFHATPNTYKRKNTETALDNKPC... | Cc1cc(C)c(CNC(=O)c2cc(Br)cc3n(ncc23)C2CCCC2)c(=O)[nH]1 | 0.3 | 6.522879 | Cc1cc(C)c(CNC(=O)c2cc(Br)cc3c2cnn3C2CCCC2)c(=O)[nH]1 | 0.010792 |
MALRAKAEVCMAVPWLSLQRAQALGTRAARVPRTVLPFEAMPRRPGNRWLRLLQIWREQGYEDLHLEVHQTFQELGPIFRYDLGGAGMVCVMLPEDVEKLQQVDSLHPHRMSLEPWVAYRQHRGHKCGVFLLNGPEWRFNRLRLNPEVLSPNAVQRFLPMVDAVARDFSQALKKKVLQNARGSLTLDVQPSIFHYTIEASNLALFGERLGLVGHSPSSASLNFLHALEVMFKSTVQLMFMPRSLSRWTSPKVWKEHFEAWDCIFQYGDNCIQKIYQELAFSRPQQYTSIVAELLLNAELSPDAIKANSMELTAGSVDTTV... | C(c1cc(cc(c1)-c1ccccc1)-c1ccccc1)n1ccnc1 | 0.128 | 6.89279 | c1ccc(-c2cc(Cn3ccnc3)cc(-c3ccccc3)c2)cc1 | 0.247934 |
MERILRGVMRYRHTTREQMVQEFRKVRDNPQPKAVFFTCMDSRMIPTRFTETHVGDMFVVRNAGNLVPHAEHFQDEYFSCEPAALELGCVVNNIKHIIVCGHSDCKAMNLLYKLKDPEFASLDNRRISPLRAWLCEHANTSLAKFQNLKEIGLDKPLIFSSETPLRKFVAYIDPENNFAIEDKLSQVNTLQQIENVASYGFLKRRLESHDLHIHALWFDIYTGDIYFFSRNSKRFIAIDESSIDRLLDEVRRYYS | CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(cc12)S(N)(=O)=O | 0.031 | 7.508638 | CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 | 0.642741 |
MGDTFIRHIALLGFEKRFVPSQHYVYMFLVKWQDLSEKVVYRRFTEIYEFHKTLKEMFPIEAGAINPENRIIPHLPAPKWFDGQRAAENRQGTLTEYCGTLMSLPTKISRCPHLLDFFKVRPDDLKLPTDNQTKKPETYLMPKDGKSTATDITGPIILQTYRAIANYEKTSGSEMALSTGDVVEVVEKSESGWWFCQMKAKRGWIPASFLEPLDSPDETEDPEPNYAGEPYVAIKAYTAVEGDEVSLLEGEAVEVIHKLLDGWWVIRKDDVTGYFPSMYLQKSGQDVSQAQRQIKRGAPPRRSSIRNAHSIHQRSRKRLS... | CCOC(=O)c1ccc(NC(=O)CSc2nnc(Cn3c4ccccc4sc3=O)n2C)cc1 | 50 | 4.30103 | CCOC(=O)c1ccc(NC(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2C)cc1 | -1.413589 |
MGSLQPDSGNASWNGTEGPGGGTRATPYSLQVTVTLVCLVGLLILLTVFGNVLVIIAVFTSRALKAPQNLFLVSLASADILVATLVIPFSLANEVMGYWYFGKAWCEIYLALDVLFCTSSIVHLCAISLDRYWSITQAIEYNLKRTPRRIKAIIVTVWVISAVISFPPLISFEKAGGGGQQPAEPRCEINDQKWYVISSSIGSFFAPCLIMILVYVRIYQIAKRRTRVPPSRRGPDAHAAAPPGGAERRPNGLGLERGVGPGGAEAEPLPTQVNGAPGEPAPAGPRDAEALDLEESSSSEHAERPPGARRPERGLRAKSK... | C1CN=C(N1)C1COc2ccccc2O1 | 0.003 | 8.522879 | c1ccc2c(c1)OCC(C1=NCCN1)O2 | 1.292949 |
MTMTLHTKASGMALLHQIQGNELEPLNRPQLKIPLERPLGEVYLDSSKPAVYNYPEGAAYEFNAAAAANAQVYGQTGLPYGPGSEAAAFGSNGLGGFPPLNSVSPSPLMLLHPPPQLSPFLQPHGQQVPYYLENEPSGYTVREAGPPAFYRPNSDNRRQGGRERLASTNDKGSMAMESAKETRYCAVCNDYASGYHYGVWSCEGCKAFFKRSIQGHNDYMCPATNQCTIDKNRRKSCQACRLRKCYEVGMMKGGIRKDRRGGRMLKHKRQRDDGEGRGEVGSAGDMRAANLWPSPLMIKRSKKNSLALSLTADQMVSALL... | Cc1cc(F)ccc1-c1c(Oc2ccc(\C=C\C(O)=O)cc2)c2ccc(O)cc2oc1=O | 0.027 | 7.568636 | Cc1cc(F)ccc1-c1c(Oc2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2oc1=O | 0.681205 |
MKISLISAVSESGVIGSGPDIPWSVKGEQLLFKALTYNQWLLVGRKTFDSMGVLPNRKYAVVSKNGISSSNENVLVFPSIENALKELSKVTDHVYVSGGGQIYNSLIEKADIIHLSTVHVEVEGDIKFPIMPENFNLVFEQFFMSNINYTYQIWKKG | Nc1cc2c(N)cc(Cc3ccccc3)cc2[nH]1 | 100 | 4 | Nc1cc2c(N)cc(Cc3ccccc3)cc2[nH]1 | -1.606573 |
MRLLLALLGVLLSVPGPPVLSLEASEEVELEPCLAPSLEQQEQELTVALGQPVRLCCGRAERGGHWYKEGSRLAPAGRVRGWRGRLEIASFLPEDAGRYLCLARGSMIVLQNLTLITGDSLTSSNDDEDPKSHRDPSNRHSYPQQAPYWTHPQRMEKKLHAVPAGNTVKFRCPAAGNPTPTIRWLKDGQAFHGENRIGGIRLRHQHWSLVMESVVPSDRGTYTCLVENAVGSIRYNYLLDVLERSPHRPILQAGLPANTTAVVGSDVELLCKVYSDAQPHIQWLKHIVINGSSFGADGFPYVQVLKTADINSSEVEVLYL... | COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4cccc(F)c4)nc3N(C3CCN(CC3)C(=O)\C=C\CN(C)C)C2=O)c1Cl | 0.044 | 7.356547 | COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4cccc(F)c4)nc3N(C3CCN(C(=O)/C=C/CN(C)C)CC3)C2=O)c1Cl | 0.545239 |
MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYE... | COc1cc(C)c2nc3[nH]nc(C)c3c(C(O)c3cncs3)c2c1 | 0.7 | 6.154902 | COc1cc(C)c2nc3[nH]nc(C)c3c(C(O)c3cncs3)c2c1 | -0.225111 |
MALKLLSEKANSQALKVLLCSYYVKRPVEVSLSGAYATPILHHPAFKQPIIAPNEMARVILFYSVEPTSNNGGAADSSNGDGTASPVAGLTNLTLEHETWLEWEATTFTRAVHPLYTQRRQTAESLAVFSYLDKKISENDDRCVYSPAVEGKGAADPTDAVSTFFIDCIVWCAVLPALCESGVLRDSEKQQLPHLVKWFNTFQKEQKTLIDNAFENLSVQEAADFLRCPRVYKVSAKVEKVFFVTSPIYYVNAAPHIGHVYSTLITDVIGRYHRVKGERVFALTGTDEHGQKVAEAAKQKQVSPYDFTAAVAGEFKKCFE... | COc1cc(OC)c(OC)cc1CN=Nc1nc2ccccc2[nH]1 | 118.612999 | 3.925868 | COc1cc(OC)c(OC)cc1CN=Nc1nc2ccccc2[nH]1 | -1.654097 |
MSRPLSDQEKRKQISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKISGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGHVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFNLKDFNVGGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSKFGCR... | CCNC(=O)C1=C(C)N(CC)C(C(O)=O)=C(C1c1ccccc1Cl)C(O)=O | 0.0199 | 7.701147 | CCNC(=O)C1=C(C)N(CC)C(C(=O)O)=C(C(=O)O)C1c1ccccc1Cl | 0.766154 |
MARSVLVPPGPDSFRFFTRESLAAIEQRIAEEKAKRPKQERKDEDDENGPKPNSDLEAGKSLPFIYGDIPPEMVSEPLEDLDPYYINKKTFIVLNKGKAISRFSATSALYILTPFNPIRKLAIKILVHSLFNVLIMCTILTNCVFMTMSNPPDWTKNVEYTFTGIYTFESLIKILARGFCLEDFTFLRNPWNWLDFTVITFAYVTEFVNLGNVSALRTFRVLRALKTISVIPGLKTIVGALIQSVKKLSDVMILTVFCLSVFALIGLQLFMGNLRNKCLQWPPDNSTFEINITSFFNNSLDWNGTAFNRTVNMFNWDEYI... | CC1CCC(C)N1CCCNC(=O)C(c1ccccc1)c1ccccc1 | 4.6 | 5.337242 | CC1CCC(C)N1CCCNC(=O)C(c1ccccc1)c1ccccc1 | -0.749295 |
MIFLYQVVHFILFTSVSGECVTQLLKDTCFEGGDITTVFTPSAKYCQVVCTYHPRCLLFTFTAESPSEDPTRWFTCVLKDSVTETLPRVNRTAAISGYSFKQCSHQISACNKDIYVDLDMKGINYNSSVAKSAQECQERCTDDVHCHFFTYATRQFPSLEHRNICLLKHTQTGTPTRITKLDKVVSGFSLKSCALSNLACIRDIFPNTVFADSNIDSVMAPDAFVCGRICTHHPGCLFFTFFSQEWPKESQRNLCLLKTSESGLPSTRIKKSKALSGFSLQSCRHSIPVFCHSSFYHDTDFLGEELDIVAAKSHEACQKL... | COC(=O)Nc1ccc2-c3c[nH]c(n3)[C@H](CCCCCC(=O)Nc2c1)NC(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1 | 0.0032 | 8.49485 | COC(=O)Nc1ccc2c(c1)NC(=O)CCCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1 | 1.274981 |
MRGARGAWDFLCVLLLLLRVQTGSSQPSVSPGEPSPPSIHPGKSDLIVRVGDEIRLLCTDPGFVKWTFEILDETNENKQNEWITEKAEATNTGKYTCTNKHGLSNSIYVFVRDPAKLFLVDRSLYGKEDNDTLVRCPLTDPEVTNYSLKGCQGKPLPKDLRFIPDPKAGIMIKSVKRAYHRLCLHCSVDQEGKSVLSEKFILKVRPAFKAVPVVSVSKASYLLREGEEFTVTCTIKDVSSSVYSTWKRENSQTKLQEKYNSWHHGDFNYERQATLTISSARVNDSGVFMCYANNTFGSANVTTTLEVVDKGFINIFPMIN... | Cc1ccc(cc1-c1cc2cnn(-c3ccc(F)cc3F)c2n(C)c1=O)C(=O)NC1CC1 | 13 | 4.886056 | Cc1ccc(C(=O)NC2CC2)cc1-c1cc2cnn(-c3ccc(F)cc3F)c2n(C)c1=O | -1.038541 |
MELGGPGAPRLLPPLLLLLGTGLLRASSHVETRAHAEERLLKKLFSGYNKWSRPVANISDVVLVRFGLSIAQLIDVDEKNQMMTTNVWVKQEWHDYKLRWDPADYENVTSIRIPSELIWRPDIVLYNNADGDFAVTHLTKAHLFHDGRVQWTPPAIYKSSCSIDVTFFPFDQQNCTMKFGSWTYDKAKIDLVNMHSRVDQLDFWESGEWVIVDAVGTYNTRKYECCAEIYPDITYAFVIRRLPLFYTINLIIPCLLISCLTVLVFYLPSECGEKITLCISVLLSLTVFLLLITEIIPSTSLVIPLIGEYLLFTMIFVTLS... | COc1cc2CC[N+](C)(C)C3Cc4ccc(O)c(Oc5cc6C(Cc7ccc(Oc(c1O)c23)cc7)N(C)CCc6cc5OC)c4 | 3.481 | 5.458296 | COc1cc2c3cc1Oc1cc(ccc1O)CC1c4c(cc(OC)c(O)c4Oc4ccc(cc4)CC3N(C)CC2)CC[N+]1(C)C | -0.67169 |
MASFSAETNSTDLLSQPWNEPPVILSMVILSLTFLLGLPGNGLVLWVAGLKMQRTVNTIWFLHLTLADLLCCLSLPFSLAHLALQGQWPYGRFLCKLIPSIIVLNMFASVFLLTAISLDRCLVVFKPIWCQNHRNVGMACSICGCIWVVAFVMCIPVFVYREIFTTDNHNRCGYKFGLSSSLDYPDFYGDPLENRSLENIVQPPGEMNDRLDPSSFQTNDHPWTVPTVFQPQTFQRPSADSLPRGSARLTSQNLYSNVFKPADVVSPKIPSGFPIEDHETSPLDNSDAFLSTHLKLFPSASSNSFYESELPQGFQDYYNL... | NC(N)=NCCC[C@@H](NC(=O)c1ccc(o1)-c1cccc(c1)C#N)C(O)=O | 0.2 | 6.69897 | N#Cc1cccc(-c2ccc(C(=O)N[C@H](CCCN=C(N)N)C(=O)O)o2)c1 | 0.12368 |
MVTRTRETWGKKIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQFNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFASFTLNLPWTNCGHAWNSPNCTDPKLLNASVLGDHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVIVVLYVSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSTINCVTSFISGFAIFSILGYMAH... | Oc1ccc2[nH]cc(CCC3CCNCC3)c2c1 | 1 | 6 | Oc1ccc2[nH]cc(CCC3CCNCC3)c2c1 | -0.324415 |
MDYQVSSPIYDINYYTSEPCQKINVKQIAARLLPPLYSLVFIFGFVGNMLVILILINCKRLKSMTDIYLLNLAISDLFFLLTVPFWAHYAAAQWDFGNTMCQLLTGLYFIGFFSGIFFIILLTIDRYLAVVHAVFALKARTVTFGVVTSVITWVVAVFASLPGIIFTRSQKEGLHYTCSSHFPYSQYQFWKNFQTLKIVILGLVLPLLVMVICYSGILKTLLRCRNEKKRHRAVRLIFTIMIVYFLFWAPYNIVLLLNTFQEFFGLNNCSSSNRLDQAMQVTETLGMTHCCINPIIYAFVGEKFRNYLLVFFQKHIAKRF... | CCN(C1CCN(CC1)C(C)C[C@H](NC(=O)C1CCC1)c1ccccc1)C(=O)Cc1cccc(Cl)c1 | 0.00154 | 8.812479 | CCN(C(=O)Cc1cccc(Cl)c1)C1CCN(C(C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1 | 1.478606 |
FLDGIDKAQEEHEKYHSNWRAMASDFNLPPVVAKEIVASCDKCQLKGEAMHGQVDCSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEFGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNFKRKGGIGGYSAGERIVDIIATDIQTKELQKQITKIQNFRVYYRDSRDPVWKGPAKLLWKGEGAVVIQDNSDIKVVPRRKAKIIRDYGKQMAGDDCVASRQDED | Cc1nc2ccccc2c(-c2cccc(Cl)c2)c1C(OC(C)(C)C)C(O)=O | 3.79 | 5.421361 | Cc1nc2ccccc2c(-c2cccc(Cl)c2)c1C(OC(C)(C)C)C(=O)O | -0.695368 |
MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSGGVSESPSGFSKHIQSNLDFSPVNSASSEENVKYSSSQPE... | CNCCNC(=O)c1cc2n[nH]c(=O)n2c2cc(ccc12)-c1ccsc1 | 0.04 | 7.39794 | CNCCNC(=O)c1cc2n[nH]c(=O)n2c2cc(-c3ccsc3)ccc12 | 0.571775 |
MAQALPWLLLWMGAGVLPAHGTQHGIRLPLRSGLGGAPLGLRLPRETDEEPEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPD... | Cc1cc(C(=O)Nc2cccc(c2)[C@]2(C)CCSC(N)=N2)c(C)o1 | 0.08 | 7.09691 | Cc1cc(C(=O)Nc2cccc([C@]3(C)CCSC(N)=N3)c2)c(C)o1 | 0.378791 |
MERGLPLLCATLALALALAGAFRSDKCGGTIKIENPGYLTSPGYPHSYHPSEKCEWLIQAPEPYQRIMINFNPHFDLEDRDCKYDYVEVIDGENEGGRLWGKFCGKIAPSPVVSSGPFLFIKFVSDYETHGAGFSIRYEIFKRGPECSQNYTAPTGVIKSPGFPEKYPNSLECTYIIFAPKMSEIILEFESFDLEQDSNPPGGVFCRYDRLEIWDGFPEVGPHIGRYCGQKTPGRIRSSSGILSMVFYTDSAIAKEGFSANYSVLQSSISEDFKCMEALGMESGEIHSDQITASSQYGTNWSVERSRLNYPENGWTPGED... | COc1cc(CNCCO)cc(Cl)c1OCc1ccc(Cl)cc1Cl | 7.3 | 5.136677 | COc1cc(CNCCO)cc(Cl)c1OCc1ccc(Cl)cc1Cl | -0.877873 |
MPVRRGHVAPQNTFLDTIIRKFEGQSRKFIIANARVENCAVIYCNDGFCELCGYSRAEVMQRPCTCDFLHGPRTQRRAAAQIAQALLGAEERKVEIAFYRKDGSCFLCLVDVVPVKNEDGAVIMFILNFEVVMEKDMVGSPAHDTNHRGPPTSWLAPGRAKTFRLKLPALLALTARESSVRSGGAGGAGAPGAVVVDVDLTPAAPSSESLALDEVTAMDNHVAGLGPAEERRALVGPGSPPRSAPGQLPSPRAHSLNPDASGSSCSLARTRSRESCASVRRASSADDIEAMRAGVLPPPPRHASTGAMHPLRSGLLNSTS... | Clc1cccc(c1)N1CCN(CCCCCCN2CCN(CC2)c2cccc(Cl)c2)CC1 | 0.3 | 6.522879 | Clc1cccc(N2CCN(CCCCCCN3CCN(c4cccc(Cl)c4)CC3)CC2)c1 | 0.010792 |
MAPLSQISTHLNSTCGAENSTGVNRARPHAYYALSYCALILAIIFGNGLVCAAVLRERALQTTTNYLVVSLAVADLLVATLVMPWVVYLEVTGGVWNFSRICCDVFVTLDVMMCTASILNLCAISIDRYTAVVMPVHYQHGTGQSSCRRVALMITAVWVLAFAVSCPLLFGFNTTGDPSICSISNPDFVIYSSVVSFYVPFGVTVLVYARIYIVLRQRQRKRILTRQNSQCISIRPGFPQQSSCLRLHPIRQFSIRARFLSDATGQMEHIEDKQYPQKCQDPLLSHLQPPSPGQTHGGLKRYYSICQDTALRHPSLEGGA... | CCCN(CCC)[C@@H]1CCc2cc(F)c3[nH]cc(C=O)c3c2C1 | 0.055 | 7.259637 | CCCN(CCC)[C@@H]1CCc2cc(F)c3[nH]cc(C=O)c3c2C1 | 0.483112 |
MDRSKENCISGPVKATAPVGGPKRVLVTQQFPCQNPLPVNSGQAQRVLCPSNSSQRVPLQAQKLVSSHKPVQNQKQKQLQATSVPHPVSRPLNNTQKSKQPLPSAPENNPEEELASKQKNEESKKRQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFGWSVHAPSSRRTTLCGTLDYLPPEMIEGRMHDEKVDLWSLGVLCY... | NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4ccc(CO)cc4)c3)ncnc12 | 0.00083 | 9.080922 | NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4ccc(CO)cc4)c3)ncnc12 | 1.650699 |
MGALARALLLPLLAQWLLRAAPELAPAPFTLPLRVAAATNRVVAPTPGPGTPAERHADGLALALEPALASPAGAANFLAMVDNLQGDSGRGYYLEMLIGTPPQKLQILVDTGSSNFAVAGTPHSYIDTYFDTERSSTYRSKGFDVTVKYTQGSWTGFVGEDLVTIPKGFNTSFLVNIATIFESENFFLPGIKWNGILGLAYATLAKPSSSLETFFDSLVTQANIPNVFSMQMCGAGLPVAGSGTNGGSLVLGGIEPSLYKGDIWYTPIKEEWYYQIEILKLEIGGQSLNLDCREYNADKAIVDSGTTLLRLPQKVFDAVV... | Cc1cc(sn1)C#Cc1ccc(F)c(c1)[C@@]1(CF)N=C(N)S[C@]2(C[C@@H]12)\C=C\C(=O)N1CCOCC1 | 0.017 | 7.769551 | Cc1cc(C#Cc2ccc(F)c([C@@]3(CF)N=C(N)S[C@@]4(/C=C/C(=O)N5CCOCC5)C[C@@H]34)c2)sn1 | 0.810007 |
MPPGVDCPMEFWTKEENQSVVVDFLLPTGVYLNFPVSRNANLSTIKQLLWHRAQYEPLFHMLSGPEAYVFTCINQTAEQQELEDEQRRLCDVQPFLPVLRLVAREGDRVKKLINSQISLLIGKGLHEFDSLCDPEVNDFRAKMCQFCEEAAARRQQLGWEAWLQYSFPLQLEPSAQTWGPGTLRLPNRALLVNVKFEGSEESFTFQVSTKDVPLALMACALRKKATVFRQPLVEQPEDYTLQVNGRHEYLYGSYPLCQFQYICSCLHSGLTPHLTMVHSSSILAMRDEQSNPAPQVQKPRAKPPPIPAKKPSSVSLWSLE... | CCC(=O)C1CC[C@@H](C1)Oc1ncnc2n(C)c(I)nc12 | 0.14 | 6.853872 | CCC(=O)C1CC[C@H](Oc2ncnc3c2nc(I)n3C)C1 | 0.222984 |
MEHKEVVLLLLLFLKSGQGEPLDDYVNTQGASLFSVTKKQLGAGSIEECAAKCEEDEEFTCRAFQYHSKEQQCVIMAENRKSSIIIRMRDVVLFEKKVYLSECKTGNGKNYRGTMSKTKNGITCQKWSSTSPHRPRFSPATHPSEGLEENYCRNPDNDPQGPWCYTTDPEKRYDYCDILECEEECMHCSGENYDGKISKTMSGLECQAWDSQSPHAHGYIPSKFPNKNLKKNYCRNPDRELRPWCFTTDPNKRWELCDIPRCTTPPPSSGPTYQCLKGTGENYRGNVAVTVSGHTCQHWSAQTPHTHNRTPENFPCKNLD... | NC(=[NH2+])c1ccc2nc([nH]c2c1)-c1cccc(OC2CCCC2)c1[O-] | 0.6 | 6.221849 | NC(=[NH2+])c1ccc2nc(-c3cccc(OC4CCCC4)c3[O-])[nH]c2c1 | -0.182192 |
MHLCHNSANISHTNSNWSRDVRASLYSLISLIILTTLVGNLIVIISISHFKQLHTPTNWLLHSMAVVDFLLGCLVMPYSMVRTVEHCWYFGELFCKLHTSTDIMLSSASILHLAFISIDRYYAVCDPLRYKAKINLAAIFVMILISWSLPAVFAFGMIFLELNLEGVEELYHNQVFCLRGCFPFFSKVSGVLAFMTSFYIPGSVMLFVYYRIYFIAKGQARSINRANLQVGLEGESRAPQSKETKAAKTLGIMVGVFLLCWCPFFFCMVLDPFLGYVIPPTLNDTLNWFGYLNSAFNPMVYAFFYPWFRRALKMVLFGKI... | Clc1cccc(NC(=O)Nc2ccc(cc2)C2CCNC2)c1 | 0.0044 | 8.356547 | O=C(Nc1ccc(C2CCNC2)cc1)Nc1cccc(Cl)c1 | 1.186318 |
MAAVILESIFLKRSQQKKKTSPLNFKKRLFLLTVHKLSYYEYDFERGRRGSKKGSIDVEKITCVETVVPEKNPPPERQIPRRGEESSEMEQISIIERFPYPFQVVYDEGPLYVFSPTEELRKRWIHQLKNVIRYNSDLVQKYHPCFWIDGQYLCCSQTAKNAMGCQILENRNGSLKPGSSHRKTKKPLPPTPEEDQILKKPLPPEPAAAPVSTSELKKVVALYDYMPMNANDLQLRKGDEYFILEESNLPWWRARDKNGQEGYIPSNYVTEAEDSIEMYEWYSKHMTRSQAEQLLKQEGKEGGFIVRDSSKAGKYTVSVF... | CC(C)[C@H](N)C(=O)OC[C@H](C)Oc1cc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)ccc1Cl | 0.01 | 8 | C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cl)c(O[C@@H](C)COC(=O)[C@@H](N)C(C)C)c3)ncc2F)c1 | 0.957743 |
MWAVLPLLCAGAWLLGAPACGAAELAVNSLEKFHFQSWMVQHQKKYSSEEYHHRLQVFASNLREINAHNARNHTFKMGLNQFSDMSFAELKRKYLWSEPQNCSATKSNYLRGTGPYPPSMDWREKGNFVTPVKNQGSCGSCWTFSTTGALESAVAIATGKLPFLAEQQLVDCAQNFNNHGCQGGLPSQAFEYIRYNKGIMGEDTYPYRGQDGDCKYQPSKAIAFVKDVANITLNDEEAMVEAVALYNPVSFAFEVTADFMMYRKGIYSSTSCHKTPDKVNHAVLAVGYGEEKGIPYWIVKNSWGPHWGMKGYFLIERGKN... | Cc1ccc(cc1)-c1cc(nn1-c1ccccc1)-c1ccccc1 | 7.396 | 5.131003 | Cc1ccc(-c2cc(-c3ccccc3)nn2-c2ccccc2)cc1 | -0.881511 |
MCGGRGGIWLALAAALLHVSLQGEFQRRLYKELVKNYNPLERPVANDSQPLTVYFSLSLLQIMDVDEKNQVLTTNIWLQMSWTDHYLQWNMSEYPGVKNVRFPDGQIWKPDILLYNSADERFDATFHTNVLVNASGHCQYLPPGIFKSSCYIDVRWFPFDVQQCKLKFGSWSYGGWSLDLQMQEADISSYIPNGEWDLMGIPGKRNEKFYECCKEPYPDVTYTVTMRRRTLYYGLNLLIPCVLISALALLVFLLPADSGEKISLGITVLLSLTVFMLLVAEIMPATSDSVPLIAQYFASTMIIVGLSVVVTVIVLRYHHH... | Clc1ccc2[nH]cc(C(=O)OCC34CCN(CC3)CC4)c2c1 | 0.3075 | 6.512155 | O=C(OCC12CCN(CC1)CC2)c1c[nH]c2ccc(Cl)cc12 | 0.003917 |
MASPDWGYDDKNGPEQWSKLYPIANGNNQSPVDIKTSETKHDTSLKPISVSYNPATAKEIINVGHSFHVNFEDNDNRSVLKGGPFSDSYRLFQFHFHWGSTNEHGSEHTVDGVKYSAELHVAHWNSAKYSSLAEAASKADGLAVIGVLMKVGEANPKLQKVLDALQAIKTKGKRAPFTNFDPSTLLPSSLDFWTYPGSLTHPPLYESVTWIICKESISVSSEQLAQFRSLLSNVEGDNAVPMQHNNRPTQPLKGRTVRASF | NS(=O)(=O)c1ccc(NC(=O)Cc2cccs2)c(Br)c1 | 0.084 | 7.075721 | NS(=O)(=O)c1ccc(NC(=O)Cc2cccs2)c(Br)c1 | 0.365207 |
MSLWQPLVLVLLVLGCCFAAPRQRQSTLVLFPGDLRTNLTDRQLAEEYLYRYGYTRVAEMRGESKSLGPALLLLQKQLSLPETGELDSATLKAMRTPRCGVPDLGRFQTFEGDLKWHHHNITYWIQNYSEDLPRAVIDDAFARAFALWSAVTPLTFTRVYSRDADIVIQFGVAEHGDGYPFDGKDGLLAHAFPPGPGIQGDAHFDDDELWSLGKGVVVPTRFGNADGAACHFPFIFEGRSYSACTTDGRSDGLPWCSTTANYDTDDRFGFCPSERLYTQDGNADGKPCQFPFIFQGQSYSACTTDGRSDGYRWCATTANY... | OC(=O)c1csc(CN(Cc2ccc(F)cc2)Cc2ccc(OCc3ccncc3)cc2)n1 | 8.8 | 5.055517 | O=C(O)c1csc(CN(Cc2ccc(F)cc2)Cc2ccc(OCc3ccncc3)cc2)n1 | -0.929903 |
SSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACDWAGIKQEDGIPESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGGIGGYSAGERIVDIIATD | Cn1nc(cc1N)c1cccs1 | 2,800 | 2.552842 | Cn1nc(-c2cccs2)cc1N | -2.534315 |
MDIKNSPSSLNSPSSYNCSQSILPLEHGSIYIPSSYVDSHHEYPAMTFYSPAVMNYSIPSNVTNLEGGPGRQTTSPNVLWPTPGHLSPLVVHRQLSHLYAEPQKSPWCEARSLEHTLPVNRETLKRKVSGNRCASPVTGPGSKRDAHFCAVCSDYASGYHYGVWSCEGCKAFFKRSIQGHNDYICPATNQCTIDKNRRKSCQACRLRKCYEVGMVKCGSRRERCGYRLVRRQRSADEQLHCAGKAKRSGGHAPRVRELLLDALSPEQLVLTLLEAEPPHVLISRPSAPFTEASMMMSLTKLADKELVHMISWAKKIPGFV... | COC(=O)c1cccc(OCc2oc(nc2C)-c2ccccc2OC)c1 | 23.6 | 4.627088 | COC(=O)c1cccc(OCc2oc(-c3ccccc3OC)nc2C)c1 | -1.20456 |
METTPLNSQKVLSECKDREDCQENGVLQKGVPTTADRAEPSQISNGYSAVPSTSAGDEASHSIPAATTTLVAEIRQGERETWGKKMDFLLSVIGYAVDLGNIWRFPYICYQNGGGAFLLPYTIMAIFGGIPLFYMELALGQYHRNGCISIWRKICPIFKGIGYAICIIAFYIASYYNTIIAWALYYLISSLTDRLPWTSCTNSWNTGNCTNYFAQDNITWTLHSTSPAEEFYLRHVLQIHQSKGLQDLGTISWQLTLCIVLIFTVIYFSIWKGVKTSGKVVWVTATFPYIVLSVLLVRGATLPGAWRGVVFYLKPNWQKL... | Fc1ccc2[nH]cc(C3=CCN(CCCCn4c(=O)c(-c5ccc(Cl)cc5)c5ccccn5c4=O)CC3)c2c1 | 0.058 | 7.236572 | O=c1c(-c2ccc(Cl)cc2)c2ccccn2c(=O)n1CCCCN1CC=C(c2c[nH]c3ccc(F)cc23)CC1 | 0.468325 |
MKSNQERSNECLPPKKREIPATSRSSEEKAPTLPSDNHRVEGTAWLPGNPGGRGHGGGRHGPAGTSVELGLQQGIGLHKALSTGLDYSPPSAPRSVPVATTLPAAYATPQPGTPVSPVQYAHLPHTFQFIGSSQYSGTYASFIPSQLIPPTANPVTSAVASAAGATTPSQRSQLEAYSTLLANMGSLSQTPGHKAEQQQQQQQQQQQQHQHQQQQQQQQQQQQQQHLSRAPGLITPGSPPPAQQNQYVHISSSPQNTGRTASPPAIPVHLHPHQTMIPHTLTLGPPSQVVMQYADSGSHFVPREATKKAESSRLQQAIQA... | Fc1cc(CCC(=O)N2CC[C@@H]3CN(C[C@@H]3CC2)C(=O)c2ccc3[nH]nnc3c2)ccc1OC(F)(F)F | 0.006 | 8.221848 | O=C(CCc1ccc(OC(F)(F)F)c(F)c1)N1CC[C@@H]2CN(C(=O)c3ccc4[nH]nnc4c3)C[C@@H]2CC1 | 1.099965 |
MPVRRGHVAPQNTFLDTIIRKFEGQSRKFIIANARVENCAVIYCNDGFCELCGYSRAEVMQRPCTCDFLHGPRTQRRAAAQIAQALLGAEERKVEIAFYRKDGSCFLCLVDVVPVKNEDGAVIMFILNFEVVMEKDMVGSPAHDTNHRGPPTSWLAPGRAKTFRLKLPALLALTARESSVRSGGAGGAGAPGAVVVDVDLTPAAPSSESLALDEVTAMDNHVAGLGPAEERRALVGPGSPPRSAPGQLPSPRAHSLNPDASGSSCSLARTRSRESCASVRRASSADDIEAMRAGVLPPPPRHASTGAMHPLRSGLLNSTS... | CCNCc1csc(n1)C(O)c1cc(c(F)cc1Cl)-c1ncnc2cc(ccc12)N1CCOCC1 | 20 | 4.69897 | CCNCc1csc(C(O)c2cc(-c3ncnc4cc(N5CCOCC5)ccc34)c(F)cc2Cl)n1 | -1.158478 |
STAIFSDRYKGQRVLGKGSFGEVILCKDKITGQECAVKVISKRQVKQKTDKESLLREVQLLKQLDHPNIMKLYEFFEDKGYFYLVGEVYTGGELFDEIISRKRFSEVDAARIIRQVLSGITYMHKNKIVHRDLKPENLLLESKSKDANIRIIDFGLSTHFEASKKMKDKIGTAYYIAPEVLHGTYDEKCDVWSTGVILYILLSGCPPFNGANEYDILKKVEKGKYTFELPQWKKVSESAKDLIRKMLTYVPSMRISARDALDHEWIQTYTKEQDVPSLDNAILNIRQFQGTQKLAQAALLYMGSKLTSQDETKELTAIFH... | Nc1ncnc2c1c(nn2C(C)(C)C)c1ccc2c(c1)cccc2 | 0.0165 | 7.782516 | CC(C)(C)n1nc(-c2ccc3ccccc3c2)c2c(N)ncnc21 | 0.818318 |
METNFSIPLNETEEVLPEPAGHTVLWIFSLLVHGVTFVFGVLGNGLVIWVAGFRMTRTVNTICYLNLALADFSFSAILPFRMVSVAMREKWPFGSFLCKLVHVMIDINLFVSVYLITIIALDRCICVLHPAWAQNHRTMSLAKRVMTGLWIFTIVLTLPNFIFWTTISTTNGDTYCIFNFAFWGDTAVERLNVFITMAKVFLILHFIIGFSVPMSIITVCYGIIAAKIHRNHMIKSSRPLRVFAAVVASFFICWFPYELIGILMAVWLKEMLLNGKYKIILVLINPTSSLAFFNSCLNPILYVFMGRNFQERLIRSLPTS... | COc1ccc(Cc2cc(Cc3ccccc3)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)cc1 | 50 | 4.30103 | COc1ccc(Cc2cc(Cc3ccccc3)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)cc1 | -1.413589 |
MAFMKKYLLPILGLFMAYYYYSANEEFRPEMLQGKKVIVTGASKGIGREMAYHLAKMGAHVVVTARSKETLQKVVSHCLELGAASAHYIAGTMEDMTFAEQFVAQAGKLMGGLDMLILNHITNTSLNLFHDDIHHVRKSMEVNFLSYVVLTVAALPMLKQSNGSIVVVSSLAGKVAYPMVAAYSASKFALDGFFSSIRKEYSVSRVNVSITLCVLGLIDTETAMKAVSGIVHMQAAPKEECALEIIKGGALRQEEVYYDSSLWTTLLIRNPCRKILEFLYSTSYNMDRFINK | CC(C)c1sc(Nc2cccc3[nH]ccc23)nc1O | 0.21 | 6.677781 | CC(C)c1sc(Nc2cccc3[nH]ccc23)nc1O | 0.110096 |
MEECWVTEIANGSKDGLDSNPMKDYMILSGPQKTAVAVLCTLLGLLSALENVAVLYLILSSHQLRRKPSYLFIGSLAGADFLASVVFACSFVNFHVFHGVDSKAVFLLKIGSVTMTFTASVGSLLLTAIDRYLCLRYPPSYKALLTRGRALVTLGIMWVLSALVSYLPLMGWTCCPRPCSELFPLIPNDYLLSWLLFIAFLFSGIIYTYGHVLWKAHQHVASLSGHQDRQVPGMARMRLDVRLAKTLGLVLAVLLICWFPVLALMAHSLATTLSDQVKKAFAFCSMLCLINSMVNPVIYALRSGEIRSSAHHCLAHWKKC... | Clc1cccc(c1)-c1nc(ccc1Cl)C(=O)NN1CCCCC1 | 0.2158 | 6.665948 | O=C(NN1CCCCC1)c1ccc(Cl)c(-c2cccc(Cl)c2)n1 | 0.102511 |
MDMADEPLNGSHTWLSIPFDLNGSVVSTNTSNQTEPYYDLTSNAVLTFIYFVVCIIGLCGNTLVIYVILRYAKMKTITNIYILNLAIADELFMLGLPFLAMQVALVHWPFGKAICRVVMTVDGINQFTSIFCLTVMSIDRYLAVVHPIKSAKWRRPRTAKMITMAVWGVSLLVILPIMIYAGLRSNQWGRSSCTINWPGESGAWYTGFIIYTFILGFLVPLTIICLCYLFIIIKVKSSGIRVGSSKRKKSEKKVTRMVSIVVAVFIFCWLPFYIFNVSSVSMAISPTPALKGMFDFVVVLTYANSCANPILYAFLSDNFK... | Nc1ncc(-c2cc(F)cc(Cl)c2)c(N2CCC3NCCOC3C2)c1-c1nc2c(F)cc(F)cc2[nH]1 | 0.0001 | 10 | Nc1ncc(-c2cc(F)cc(Cl)c2)c(N2CCC3NCCOC3C2)c1-c1nc2c(F)cc(F)cc2[nH]1 | 2.239901 |
MCGGRGGIWLALAAALLHVSLQGEFQRRLYKELVKNYNPLERPVANDSQPLTVYFSLSLLQIMDVDEKNQVLTTNIWLQMSWTDHYLQWNMSEYPGVKNVRFPDGQIWKPDILLYNSADERFDATFHTNVLVNASGHCQYLPPGIFKSSCYIDVRWFPFDVQQCKLKFGSWSYGGWSLDLQMQEADISSYIPNGEWDLMGIPGKRNEKFYECCKEPYPDVTYTVTMRRRTLYYGLNLLIPCVLISALALLVFLLPADSGEKISLGITVLLSLTVFMLLVAEIMPATSDSVPLIAQYFASTMIIVGLSVVVTVIVLRYHHH... | Cc1ccc[n+](CCCCCC[n+]2cccc(C)c2)c1 | 100 | 4 | Cc1ccc[n+](CCCCCC[n+]2cccc(C)c2)c1 | -1.606573 |
METNSSLPTNISGGTPAVSAGYLFLDIITYLVFAVTFVLGVLGNGLVIWVAGFRMTHTVTTISYLNLAVADFCFTSTLPFFMVRKAMGGHWPFGWFLCKFVFTIVDINLFGSVFLIALIALDRCVCVLHPVWTQNHRTVSLAKKVIIGPWVMALLLTLPVIIRVTTVPGKTGTVACTFNFSPWTNDPKERINVAVAMLTVRGIIRFIIGFSAPMSIVAVSYGLIATKIHKQGLIKSSRPLRVLSFVAAAFFLCWSPYQVVALIATVRIRELLQGMYKEIGIAVDVTSALAFFNSCLNPMLYVFMGQDFRERLIHALPASL... | CS(C)(=O)c1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)cn3)C2=O)c(F)c1F | 1.4 | 5.853872 | C[SH](C)(=O)c1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)cn3)C2=O)c(F)c1F | -0.418095 |
MSDVTIVKEGWVQKRGEYIKNWRPRYFLLKTDGSFIGYKEKPQDVDLPYPLNNFSVAKCQLMKTERPKPNTFIIRCLQWTTVIERTFHVDTPEEREEWTEAIQAVADRLQRQEEERMNCSPTSQIDNIGEEEMDASTTHHKRKTMNDFDYLKLLGKGTFGKVILVREKASGKYYAMKILKKEVIIAKDEVAHTLTESRVLKNTRHPFLTSLKYSFQTKDRLCFVMEYVNGGELFFHLSRERVFSEDRTRFYGAEIVSALDYLHSGKIVYRDLKLENLMLDKDGHIKITDFGLCKEGITDAATMKTFCGTPEYLAPEVLED... | CCn1c(nc2cncc(OC3CCNCC3)c12)-c1nonc1N | 0.398 | 6.400117 | CCn1c(-c2nonc2N)nc2cncc(OC3CCNCC3)c21 | -0.067908 |
MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVL... | Cc1ccc(F)cc1 | 0.0095 | 8.022276 | Cc1ccc(F)cc1 | 0.972024 |
MSLIATVGPTGGVKNRLNIVDFVKNEKFFTLYVRSLELLQAKEQHDYSSFFQLAGIHGLPFTEWAKERPSMNLYKAGYCTHGQVLFPTWHRTYLSVLEQILQGAAIEVAKKFTSNQTDWVQAAQDLRQPYWDWGFELMPPDEVIKNEEVNITNYDGKKISVKNPILRYHFHPIDPSFKPYGDFATWRTTVRNPDRNRREDIPGLIKKMRLEEGQIREKTYNMLKFNDAWERFSNHGISDDQHANSLESVHDDIHVMVGYGKIEGHMDHPFFAAFDPIFWLHHTNVDRLLSLWKAINPDVWVTSGRNRDGTMGIAPNAQIN... | Cc1ccc(o1)-c1cc(COc2ccc(cc2)C(=O)\C=C\c2ccccc2)on1 | 35.599998 | 4.44855 | Cc1ccc(-c2cc(COc3ccc(C(=O)/C=C/c4ccccc4)cc3)on2)o1 | -1.319017 |
MAAAAAAGAGPEMVRGQVFDVGPRYTNLSYIGEGAYGMVCSAYDNVNKVRVAIKKISPFEHQTYCQRTLREIKILLRFRHENIIGINDIIRAPTIEQMKDVYIVQDLMETDLYKLLKTQHLSNDHICYFLYQILRGLKYIHSANVLHRDLKPSNLLLNTTCDLKICDFGLARVADPDHDHTGFLTEYVATRWYRAPEIMLNSKGYTKSIDIWSVGCILAEMLSNRPIFPGKHYLDQLNHILGILGSPSQEDLNCIINLKARNYLLSLPHKNKVPWNRLFPNADSKALDLLDKMLTFNPHKRIEVEQALAHPYLEQYYDPS... | Cn1nccc1Nc1nccc(n1)-c1cc2OCC(Cc3ccc(Cl)cc3)c3nnc(c1)n23 | 0.000783 | 9.106238 | Cn1nccc1Nc1nccc(-c2cc3n4c(nnc4c2)C(Cc2ccc(Cl)cc2)CO3)n1 | 1.666929 |
MDSSAAPTNASNCTDALAYSSCSPAPSPGSWVNLSHLDGNLSDPCGPNRTDLGGRDSLCPPTGSPSMITAITIMALYSIVCVVGLFGNFLVMYVIVRYTKMKTATNIYIFNLALADALATSTLPFQSVNYLMGTWPFGTILCKIVISIDYYNMFTSIFTLCTMSVDRYIAVCHPVKALDFRTPRNAKIINVCNWILSSAIGLPVMFMATTKYRQGSIDCTLTFSHPTWYWENLLKICVFIFAFIMPVLIITVCYGLMILRLKSVRMLSGSKEKDRNLRRITRMVLVVVAVFIVCWTPIHIYVIIKALVTIPETTFQTVSW... | CN1CC[C@@]23[C@H]4Oc5c2c(CC1[C@@]3(CCC4=O)NC(=O)\C=C\c1ccc(C)cc1)ccc5O | 0.00034 | 9.468521 | Cc1ccc(/C=C/C(=O)N[C@@]23CCC(=O)[C@@H]4Oc5c(O)ccc6c5[C@@]42CCN(C)C3C6)cc1 | 1.899181 |
MQRSPLEKASVVSKLFFSWTRPILRKGYRQRLELSDIYQIPSVDSADNLSEKLEREWDRELASKKNPKLINALRRCFFWRFMFYGIFLYLGEVTKAVQPLLLGRIIASYDPDNKEERSIAIYLGIGLCLLFIVRTLLLHPAIFGLHHIGMQMRIAMFSLIYKKTLKLSSRVLDKISIGQLVSLLSNNLNKFDEGLALAHFVWIAPLQVALLMGLIWELLQASAFCGLGFLIVLALFQAGLGRMMMKYRDQRAGKISERLVITSEMIENIQSVKAYCWEEAMEKMIENLRQTELKLTRKAAYVRYFNSSAFFFSGFFVVFL... | Cn1c2c3C(Oc4ccc(cc4-n3c(-c3ccccc3)c2c(=O)n(C)c1=O)[N+]([O-])=O)c1ccc(Br)o1 | 0.025 | 7.60206 | Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)C(c1ccc(Br)o1)Oc1ccc([N+](=O)[O-])cc1-3 | 0.702632 |
MIFLYQVVHFILFTSVSGECVTQLLKDTCFEGGDITTVFTPSAKYCQVVCTYHPRCLLFTFTAESPSEDPTRWFTCVLKDSVTETLPRVNRTAAISGYSFKQCSHQISACNKDIYVDLDMKGINYNSSVAKSAQECQERCTDDVHCHFFTYATRQFPSLEHRNICLLKHTQTGTPTRITKLDKVVSGFSLKSCALSNLACIRDIFPNTVFADSNIDSVMAPDAFVCGRICTHHPGCLFFTFFSQEWPKESQRNLCLLKTSESGLPSTRIKKSKALSGFSLQSCRHSIPVFCHSSFYHDTDFLGEELDIVAAKSHEACQKL... | COc1ccc(cc1NCc1ccco1)[N+]([O-])=O | 50 | 4.30103 | COc1ccc([N+](=O)[O-])cc1NCc1ccco1 | -1.413589 |
MSWATRPPFLPPRHAAGQCGPVGVRKEMHCGVASRWRRRRPWLDPAAAAAAAGEQQALEPEPGEAGRDGMGDSGRDSRSPDSSSPNPLSQGIRPSSPPGPPLTPSAPPPPMPPPPLGSPFPVISSSMGSPGLPPPAPPGFSGPVSSPQINSTVSLPGGGSGPPEDVKPPVLGVRGLHCPPPPGGPGAGKRLCAICGDRSSGKHYGVYSCEGCKGFFKRTIRKDLTYSCRDNKDCTVDKRQRNRCQYCRYQKCLATGMKREAVQEERQRGKDKDGDGDGAGGAPEEMPVDRILEAELAVEQKSDQGVEGPGATGGGGSSPN... | Cc1cc2c(cc1Sc1ccc(cc1)C(O)=O)C(C)(C)CCC2(C)C | 0.302 | 6.519993 | Cc1cc2c(cc1Sc1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C | 0.008942 |
ASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF | c1cc2c(cc1F)[C@]3(C[C@H](O2)C(=O)N)C(=O)NC(=O)N3 | 11 | 4.958607 | NC(=O)[C@@H]1C[C@@]2(NC(=O)NC2=O)c2cc(F)ccc2O1 | -0.99203 |
MEECWVTEIANGSKDGLDSNPMKDYMILSGPQKTAVAVLCTLLGLLSALENVAVLYLILSSHQLRRKPSYLFIGSLAGADFLASVVFACSFVNFHVFHGVDSKAVFLLKIGSVTMTFTASVGSLLLTAIDRYLCLRYPPSYKALLTRGRALVTLGIMWVLSALVSYLPLMGWTCCPRPCSELFPLIPNDYLLSWLLFIAFLFSGIIYTYGHVLWKAHQHVASLSGHQDRQVPGMARMRLDVRLAKTLGLVLAVLLICWFPVLALMAHSLATTLSDQVKKAFAFCSMLCLINSMVNPVIYALRSGEIRSSAHHCLAHWKKC... | CCN(CC)c1ccc(CN(Cc2cccs2)S(=O)(=O)c2ccc(C)cc2)cc1 | 0.014 | 7.853872 | CCN(CC)c1ccc(CN(Cc2cccs2)S(=O)(=O)c2ccc(C)cc2)cc1 | 0.864063 |
MVNSTHRGMHTSLHLWNRSSYRLHSNASESLGKGYSDGGCYEQLFVSPEVFVTLGVISLLENILVIVAIAKNKNLHSPMYFFICSLAVADMLVSVSNGSETIVITLLNSTDTDAQSFTVNIDNVIDSVICSSLLASICSLLSIAVDRYFTIFYALQYHNIMTVKRVGIIISCIWAACTVSGILFIIYSDSSAVIICLITMFFTMLALMASLYVHMFLMARLHIKRIAVLPGTGAIRQGANMKGAITLTILIGVFVVCWAPFFLHLIFYISCPQNPYCVCFMSHFNLYLILIMCNSIIDPLIYALRSQELRKTFKEIICCY... | CC(C)CN1C[C@H]([C@@H](C1)c1ccc(Cl)cc1)C(=O)N1CCN(CC1)c1c(F)cccc1[C@@H](N)C(C)C | 1.4 | 5.853872 | CC(C)CN1C[C@@H](C(=O)N2CCN(c3c(F)cccc3[C@@H](N)C(C)C)CC2)[C@H](c2ccc(Cl)cc2)C1 | -0.418095 |
MKTPWKVLLGLLGAAALVTIITVPVVLLNKGTDDATADSRKTYTLTDYLKNTYRLKLYSLRWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNYVKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNLPSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSFYSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYLCDVTWATQERISLQWLRRIQ... | N[C@@H](CC(=O)N1CCC[C@H]1C(=O)NC(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)N1Cc2ccccc2C1 | 100 | 4 | N[C@@H](CC(=O)N1CCC[C@H]1C(=O)NC(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)N1Cc2ccccc2C1 | -1.606573 |
MQYLNIKEDCNAMAFCAKMRSSKKTEVNLEAPEPGVEVIFYLSDREPLRLGSGEYTAEELCIRAAQACRISPLCHNLFALYDENTKLWYAPNRTITVDDKMSLRLHYRMRFYFTNWHGTNDNEQSVWRHSPKKQKNGYEKKKIPDATPLLDASSLEYLFAQGQYDLVKCLAPIRDPKTEQDGHDIENECLGMAVLAISHYAMMKKMQLPELPKDISYKRYIPETLNKSIRQRNLLTRMRINNVFKDFLKEFNNKTICDSSVSTHDLKVKYLATLETLTKHYGAEIFETSMLLISSENEMNWFHSNDGGNVLYYEVMVTGN... | OC(=O)CN1CCN(CC1)C(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(n1)-c1cc(Cl)ccc1OC(F)F | 0.00052 | 9.283997 | O=C(O)CN1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1 | 1.780886 |
MCNTNMSVPTDGAVTTSQIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVVNQQESSDSGTSVSENRCHLEGGSDQKDLVQELQEEKPSSSHLVSRPSTSSRRRAISETEENSDELSGERQRKRHKSDSISLSFDESLALCVIREICCERSSSSESTGTPSNPDLDAGVSEHSGDWLDQDSVSDQFSVEFEVESLDSEDYSLSEEGQELSDEDDEVYQVTVYQAGESDTDSFEEDPEISLADYWKCTSCNEMNPPLPSHCN... | CC(C)Oc1ccc(\C=C2\C(=O)Nc3cc(Cl)ccc23)c(OC(C)C)c1 | 0.2 | 6.69897 | CC(C)Oc1ccc(/C=C2/C(=O)Nc3cc(Cl)ccc32)c(OC(C)C)c1 | 0.12368 |
MGMACLTMTEMEGTSTSSIYQNGDISGNANSMKQIDPVLQVYLYHSLGKSEADYLTFPSGEYVAEEICIAASKACGITPVYHNMFALMSETERIWYPPNHVFHIDESTRHNVLYRIRFYFPRWYCSGSNRAYRHGISRGAEAPLLDDFVMSYLFAQWRHDFVHGWIKVPVTHETQEECLGMAVLDMMRIAKENDQTPLAIYNSISYKTFLPKCIRAKIQDYHILTRKRIRYRFRRFIQQFSQCKATARNLKLKYLINLETLQSAFYTEKFEVKEPGSGPSGEEIFATIIITGNGGIQWSRGKHKESETLTEQDLQLYCDF... | COc1ccc(cc1)-c1cccc(Nc2nn(cc2C(N)=O)C2(CC#N)CCN(CC2)C(=O)OC(C)(C)C)c1 | 0.958 | 6.018634 | COc1ccc(-c2cccc(Nc3nn(C4(CC#N)CCN(C(=O)OC(C)(C)C)CC4)cc3C(N)=O)c2)cc1 | -0.312469 |
MNASSRNVFDTLIRVLTESMFKHLRKWVVTRFFGHSRQRARLVSKDGRCNIEFGNVEAQSRFIFFVDIWTTVLDLKWRYKMTIFITAFLGSWFFFGLLWYAVAYIHKDLPEFHPSANHTPCVENINGLTSAFLFSLETQVTIGYGFRCVTEQCATAIFLLIFQSILGVIINSFMCGAILAKISRPKKRAKTITFSKNAVISKRGGKLCLLIRVANLRKSLLIGSHIYGKLLKTTVTPEGETIILDQININFVVDAGNENLFFISPLTIYHVIDHNSPFFHMAAETLLQQDFELVVFLDGTVESTSATCQVRTSYVPEEVL... | Cc1cc(ccc1CC(=O)N1CCN(CCc2ccc3C(=O)OCc3c2)CC1)-n1cnnn1 | 0.071 | 7.148742 | Cc1cc(-n2cnnn2)ccc1CC(=O)N1CCN(CCc2ccc3c(c2)COC3=O)CC1 | 0.412019 |
MHKTASQRLFPGPSYQNIKSIMEDSTILSDWTNSNKQKMKYDFSCELYRMSTYSTFPAGVPVSERSLARAGFYYTGVNDKVKCFCCGLMLDNWKLGDSPIQKHKQLYPSCSFIQNLVSASLGSTSKNTSPMRNSFAHSLSPTLEHSSLFSGSYSSLSPNPLNSRAVEDISSSRTNPYSYAMSTEEARFLTYHMWPLTFLSPSELARAGFYYIGPGDRVACFACGGKLSNWEPKDDAMSEHRRHFPNCPFLENSLETLRFSISNLSMQTHAARMRTFMYWPSSVPVQPEQLASAGFYYVGRNDDVKCFCCDGGLRCWESGD... | CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2ccc(Cc3ccccc3)c3ccccc23)C1=O | 0.559 | 6.252588 | CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2ccc(Cc3ccccc3)c3ccccc23)C1=O | -0.162486 |
MPRRSLHAAAVLLLVILKEQPSSPAPVNGSKWTYFGPDGENSWSKKYPSCGGLLQSPIDLHSDILQYDASLTPLEFQGYNLSANKQFLLTNNGHSVKLNLPSDMHIQGLQSRYSATQLHLHWGNPNDPHGSEHTVSGQHFAAELHIVHYNSDLYPDASTASNKSEGLAVLAVLIEMGSFNPSYDKIFSHLQHVKYKGQEAFVPGFNIEELLPERTAEYYRYRGSLTTPPCNPTVLWTVFRNPVQISQEQLLALETALYCTHMDDPSPREMINNFRQVQKFDERLVYTSFSQVQVCTAAGLSLGIILSLALAGILGICIVV... | OP(O)(=O)C(Nc1cccc(c1)C(F)(F)F)P(O)(O)=O | 0.092 | 7.036212 | O=P(O)(O)C(Nc1cccc(C(F)(F)F)c1)P(=O)(O)O | 0.339879 |
MQPLRSLCGRALVALIFACGVAGVQSEERGFPPAGATPPALRTGEIVAPPTKTFWPRGSNASLPRSSSPPQMPKGGRMAGPPARTLTPPPCEGPIEIKDTFKYINTVVSCLVFVLGIIGNSTLLRIIYKNKCMRNGPNILIASLALGDLLHIIIDIPINVYKLLAEDWPFGVEMCKLVPFIQKASVGITVLSLCALSIDRYRAVASWSRIKGIGVPKWTAVEIVLIWVVSVVLAVPEALGFDMITTDYKGNRLRICLLHPTQKTAFMQFYKTAKDWWLFSFYFCLPLAITAFFYTLMTCEMLRKKSGMQIALNDHLKQRR... | COCCOCCN1C[C@H]([C@@H]([C@H]1c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1 | 3.39 | 5.4698 | COCCOCCN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1 | -0.664315 |
QTQGLAKDAWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLKPGTMSPEAFLQEAQVMKKLRHEKLVQLYAVVSEEPIYIVTEYMSKGSLLDFLKGEMGKYLRLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGLARLIEDNEYTARQGAKFPIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGYRMPCPPECPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYFTSTEPQYQPGENL | Cn1nc(Cc2cccc(NS(=O)(=O)C=C)c2)c2c(N)ncnc12 | 5 | 5.30103 | C=CS(=O)(=O)Nc1cccc(Cc2nn(C)c3ncnc(N)c23)c1 | -0.77251 |
MAQSVLVPPGPDSFRFFTRESLAAIEQRIAEEKAKRPKQERKDEDDENGPKPNSDLEAGKSLPFIYGDIPPEMVSVPLEDLDPYYINKKTFIVLNKGKAISRFSATPALYILTPFNPIRKLAIKILVHSLFNMLIMCTILTNCVFMTMSNPPDWTKNVEYTFTGIYTFESLIKILARGFCLEDFTFLRDPWNWLDFTVITFAYVTEFVDLGNVSALRTFRVLRALKTISVIPGLKTIVGALIQSVKKLSDVMILTVFCLSVFALIGLQLFMGNLRNKCLQWPPDNSSFEINITSFFNNSLDGNGTTFNRTVSIFNWDEYI... | FC(F)(F)c1cccc(c1)-c1c[nH]c(n1)-c1ccccc1 | 2.7 | 5.568636 | FC(F)(F)c1cccc(-c2c[nH]c(-c3ccccc3)n2)c1 | -0.600953 |
MDKTFINCVSRSPTGFSPALVMDGISYNASSQQVYNRLVEFKRGSTDIEPALAESWTVSDDGLTYTFNLRKGVKFHSNKEFTPSRDFNADDVVFSFQRQLDPNHPYHNVSKATYPYFKAMKFSTLLKSVEKVDMHTVKITLNRQDATFLASLGMDFISIYSAEYADKMLAAGKPETIDTTPIGTGPFLFAGYQVDQKSRYLAHKEYWKGKADIDRLIFEIVPDATARYAKLQAGACDLIDFPNAADLEKMKTDPKVNLHSQSGLNIAYIAFNTEKAPFDNVKVRQALNYAVDKNAIIDAVYRGAGVAAKNPLPPTIWGYN... | C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N | 12.9 | 4.88941 | N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O | -1.036391 |
MVLLSENASEGSNCTHPPAPVNISKAILLGVILGGLIIFGVLGNILVILSVACHRHLHSVTHYYIVNLAVADLLLTSTVLPFSAIFEILGYWAFGRVFCNIWAAVDVLCCTASIMGLCIISIDRYIGVSYPLRYPTIVTQRRGVRALLCVWVLSLVISIGPLFGWRQPAPEDETICQINEEPGYVLFSALGSFYVPLAIILVMYCRVYVVAKRESRGLKSGLKTDKSDSEQVTLRIHRKNVPAEGGGVSSAKNKTHFSVRLLKFSREKKAAKTLGIVVGCFVLCWLPFFLVMPIGSFFPDFKPSETVFKIVFWLGYLNSC... | COC(=O)C1=C(C)NC(C)=C([C@H]1c1cccc(c1)[N+]([O-])=O)C(=O)OCCCN1CCC(CC1)(c1ccccc1)c1ccccc1 | 0.0064 | 8.19382 | COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1cccc([N+](=O)[O-])c1 | 1.081997 |
MLSGKKAAAAAAAAAAAATGTEAGPGTAGGSENGSEVAAQPAGLSGPAEVGPGAVGERTPRKKEPPRASPPGGLAEPPGSAGPQAGPTVVPGSATPMETGIAETPEGRRTSRRKRAKVEYREMDESLANLSEDEYYSEEERNAKAEKEKKLPPPPPQAPPEEENESEPEEPSGVEGAAFQSRLPHDRMTSQEAACFPDIISGPQQTQKVFLFIRNRTLQLWLDNPKIQLTFEATLQQLEAPYNSDTVLVHRVHSYLERHGLINFGIYKRIKPLPTKKTGKVIIIGSGVSGLAAARQLQSFGMDVTLLEARDRVGGRVATF... | CN1CCC(CNC2CC2c2ccccc2)(CC#N)CC1 | 0.1 | 7 | CN1CCC(CC#N)(CNC2CC2c2ccccc2)CC1 | 0.316664 |
MQIPQAPWPVVWAVLQLGWRPGWFLDSPDRPWNPPTFSPALLVVTEGDNATFTCSFSNTSESFVLNWYRMSPSNQTDKLAAFPEDRSQPGQDCRFRVTQLPNGRDFHMSVVRARRNDSGTYLCGAISLAPKAQIKESLRAELRVTERRAEVPTAHPSPSPRPAGQFQTLVVGVVGGLLGSLVLLVWVLAVICSRAARGTIGARRTGQPLKEDPSAVPVFSVDYGELDFQWREKTPEPPVPCVPEQTEYATIVFPSGMGTSSPARRGSADGPRSAQPLRPEDGHCSWPL | CC(C)OC(=O)[C@@H](NCc1cc(Cl)c(O[C@H]2CCc3c2cccc3-c2cccc(OCCCN3CCC(O)CC3)c2C)cc1OCc1cncc(c1)C#N)[C@@H](C)O | 0.253 | 6.596879 | Cc1c(OCCCN2CCC(O)CC2)cccc1-c1cccc2c1CC[C@@H]2Oc1cc(OCc2cncc(C#N)c2)c(CN[C@H](C(=O)OC(C)C)[C@@H](C)O)cc1Cl | 0.058232 |
MRPSGTAGAALLALLAALCPASRALEEKKVCQGTSNKLTQLGTFEDHFLSLQRMFNNCEVVLGNLEITYVQRNYDLSFLKTIQEVAGYVLIALNTVERIPLENLQIIRGNMYYENSYALAVLSNYDANKTGLKELPMRNLQEILHGAVRFSNNPALCNVESIQWRDIVSSDFLSNMSMDFQNHLGSCQKCDPSCPNGSCWGAGEENCQKLTKIICAQQCSGRCRGKSPSDCCHNQCAAGCTGPRESDCLVCRKFRDEATCKDTCPPLMLYNPTTYQMDVNPEGKYSFGATCVKKCPRNYVVTDHGSCVRACGADSYEMEE... | COc1ccc(cc1)-n1c2nc(Nc3cccc(NC(=O)C=C)c3)ncc2ncc1=O | 2 | 5.69897 | C=CC(=O)Nc1cccc(Nc2ncc3ncc(=O)n(-c4ccc(OC)cc4)c3n2)c1 | -0.517399 |
MGMACLTMTEMEGTSTSSIYQNGDISGNANSMKQIDPVLQVYLYHSLGKSEADYLTFPSGEYVAEEICIAASKACGITPVYHNMFALMSETERIWYPPNHVFHIDESTRHNVLYRIRFYFPRWYCSGSNRAYRHGISRGAEAPLLDDFVMSYLFAQWRHDFVHGWIKVPVTHETQEECLGMAVLDMMRIAKENDQTPLAIYNSISYKTFLPKCIRAKIQDYHILTRKRIRYRFRRFIQQFSQCKATARNLKLKYLINLETLQSAFYTEKFEVKEPGSGPSGEEIFATIIITGNGGIQWSRGKHKESETLTEQDLQLYCDF... | Cc1[nH]nc2[nH]c(=O)cc(CC3CCC3)c12 | 0.57 | 6.244125 | Cc1[nH]nc2[nH]c(=O)cc(CC3CCC3)c12 | -0.167911 |
MELENYKQPVVLREDNCRRRRRMKPRSAAASLSSMELIPIEFVLPTSQRKCKSPETALLHVAGHGNVEQMKAQVWLRALETSVAADFYHRLGPHHFLLLYQKKGQWYEIYDKYQVVQTLDCLRYWKATHRSPGQIHLVQRHPPSEESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDPKLYAMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPGAILQSFFTKMAKKKSLMDIPESQSEQDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVLDTPPDPALDEVRK... | Cn1nnc2c(nc(nc12)-c1ccc(NC(=O)Nc2cccnc2)cc1)N1CCOCC1 | 0.049 | 7.309804 | Cn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4cccnc4)cc3)nc21 | 0.515273 |
MEECWVTEIANGSKDGLDSNPMKDYMILSGPQKTAVAVLCTLLGLLSALENVAVLYLILSSHQLRRKPSYLFIGSLAGADFLASVVFACSFVNFHVFHGVDSKAVFLLKIGSVTMTFTASVGSLLLTAIDRYLCLRYPPSYKALLTRGRALVTLGIMWVLSALVSYLPLMGWTCCPRPCSELFPLIPNDYLLSWLLFIAFLFSGIIYTYGHVLWKAHQHVASLSGHQDRQVPGMARMRLDVRLAKTLGLVLAVLLICWFPVLALMAHSLATTLSDQVKKAFAFCSMLCLINSMVNPVIYALRSGEIRSSAHHCLAHWKKC... | CCCCOC(=O)C(C)(C)c1cc(O)c2[C@@H]3CC(CO)=CC[C@H]3C(C)(C)Oc2c1 | 0.0057 | 8.244125 | CCCCOC(=O)C(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(CO)C[C@@H]21 | 1.114246 |
MDLAVGPGAAGPSNVPAFLTKLWTLVSDPDTDALICWSPSGNSFHVFDQGQFAKEVLPKYFKHNNMASFVRQLNMYGFRKVVHIEQGGLVKPERDDTEFQHPCFLRGQEQLLENIKRKVTSVSTLKSEDIKIRQDSVTRLLTDVQLMKGKQECMDSKLLAMKHENEALWREVASLRQKHAQQQKVVNKLIQFLISLVQSNRILGVKRKIPLMLSDSNSAHSVPKYGRQYSLEHVHGPGPYSAPSPAYSSSSLYSSDAVTSSGPIISDITELAPTSPLASPGRSIDERPLSSSTLVRVKQEPPSPPHSPRVLEASPGRPSS... | CN(CC(=O)Nc1cccc(F)c1)CC(=O)Nc1cccc(c1)S(N)(=O)=O | 195 | 3.709965 | CN(CC(=O)Nc1cccc(F)c1)CC(=O)Nc1cccc(S(N)(=O)=O)c1 | -1.792508 |
MDLELDEYYNKTLATENNTAATRNSDFPVWDDYKSSVDDLQYFLIGLYTFVSLLGFMGNLLILMALMKKRNQKTTVNFLIGNLAFSDILVVLFCSPFTLTSVLLDQWMFGKVMCHIMPFLQCVSVLVSTLILISIAIVRYHMIKHPISNNLTANHGYFLIATVWTLGFAICSPLPVFHSLVELQETFGSALLSSRYLCVESWPSDSYRIAFTISLLLVQYILPLVCLTVSHTSVCRSISCGLSNKENRLEENEMINLTLHPSKKSGPQVKLSGSHKWSYSFIKKHRRRYSKKTACVLPAPERPSQENHSRILPENFGSVR... | Cn1nnc(n1)-c1ccc2[nH]c(nc2c1)[C@H]1CC[C@@]2(CC1)OC(=O)c1ccccc21 | 0.0072 | 8.142668 | Cn1nnc(-c2ccc3[nH]c([C@H]4CC[C@@]5(CC4)OC(=O)c4ccccc45)nc3c2)n1 | 1.049204 |
MSRSKRDNNFYSVEIGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAILERNVAIKKLSRPFQNQTHAKRAYRELVLMKCVNHKNIIGLLNVFTPQKSLEEFQDVYIVMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLARTAGTSFMMTPYVVTRYYRAPEVILGMGYKENVDLWSVGCIMGEMVCHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRTYVENRPKYAGYSFEKLFPDVLFPADSEHNKLKASQARDLLSKMLVIDASKRISVDEALQHPY... | CN[C@@H]1CC2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 | 3.184 | 5.497027 | CN[C@@H]1CC2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 | -0.64686 |
MPRRSLHAAAVLLLVILKEQPSSPAPVNGSKWTYFGPDGENSWSKKYPSCGGLLQSPIDLHSDILQYDASLTPLEFQGYNLSANKQFLLTNNGHSVKLNLPSDMHIQGLQSRYSATQLHLHWGNPNDPHGSEHTVSGQHFAAELHIVHYNSDLYPDASTASNKSEGLAVLAVLIEMGSFNPSYDKIFSHLQHVKYKGQEAFVPGFNIEELLPERTAEYYRYRGSLTTPPCNPTVLWTVFRNPVQISQEQLLALETALYCTHMDDPSPREMINNFRQVQKFDERLVYTSFSQVQVCTAAGLSLGIILSLALAGILGICIVV... | O=S1(=O)Oc2ccc(cc2C=C1)-n1nncc1-c1ccccc1 | 0.0095 | 8.022276 | O=S1(=O)C=Cc2cc(-n3nncc3-c3ccccc3)ccc2O1 | 0.972024 |
YTKMKTATNIYIFNLALADALATSTLPFQSVNYLMGTWPFGTILCKIVISIDYYNMFTSIFTLCTMSVDRYIAVCHPVKALDFRTPRNAKTVNVCNWI | CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F | 1.9 | 5.721246 | CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | -0.503118 |
MNPDLDTGHNTSAPAHWGELKNANFTGPNQTSSNSTLPQLDITRAISVGLVLGAFILFAIVGNILVILSVACNRHLRTPTNYFIVNLAMADLLLSFTVLPFSAALEVLGYWVLGRIFCDIWAAVDVLCCTASILSLCAISIDRYIGVRYSLQYPTLVTRRKAILALLSVWVLSTVISIGPLLGWKEPAPNDDKECGVTEEPFYALFSSLGSFYIPLAVILVMYCRVYIVAKRTTKNLEAGVMKEMSNSKELTLRIHSKNFHEDTLSSTKAKGHNPRSSIAVKLFKFSREKKAAKTLGIVVGMFILCWLPFFIALPLGSLF... | CC(Cc1cc2CCN(CCCO)c2c(c1)C(N)=O)NCCOc1ccc(F)cc1OCC(F)(F)F | 0.159 | 6.798603 | CC(Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccc(F)cc1OCC(F)(F)F | 0.187552 |
MIKQRTLKNIIRATGVGLHSGEKVYLTLKPAPVDTGIVFCRTDLDPVVEIPARAENVGETTMSTTLVKGDVKVDTVEHLLSAMAGLGIDNAYVELSASEVPIMDGSAGPFVFLIQSAGLQEQEAAKKFIRIKREVSVEEGDKRAVFVPFDGFKVSFEIDFDHPVFRGRTQQASVDFSSTSFVKEVSRARTFGFMRDIEYLRSQNLALGGSVENAIVVDENRVLNEDGLRYEDEFVKHKILDAIGDLYLLGNSLIGEFRGFKSGHALNNQLLRTLIADKDAWEVVTFEDARTAPISYMRPAAAV | CC(CCc1ccc(Oc2cccc(F)c2F)cc1)(C(=O)NO)S(C)(=O)=O | 0.000325 | 9.488116 | CC(CCc1ccc(Oc2cccc(F)c2F)cc1)(C(=O)NO)S(C)(=O)=O | 1.911743 |
MQPDPRPSGAGACCRFLPLQSQCPEGAGDAVMYASTECKAEVTPSQHGNRTFSYTLEDHTKQAFGIMNELRLSQQLCDVTLQVKYQDAPAAQFMAHKVVLASSSPVFKAMFTNGLREQGMEVVSIEGIHPKVMERLIEFAYTASISMGEKCVLHVMNGAVMYQIDSVVRACSDFLVQQLDPSNAIGIANFAEQIGCVELHQRAREYIYMHFGEVAKQEEFFNLSHCQLVTLISRDDLNVRCESEVFHACINWVKYDCEQRRFYVQALLRAVRCHSLTPNFLQMQLQKCEILQSDSRCKDYLVKIFEELTLHKPTQVMPCR... | CCCCC1CCCN1C(=O)[C@@H]1CCC[C@@H](C1)c1cccc(c1)-n1ncc(C(O)=O)c1C1CC1 | 0.063 | 7.200659 | CCCCC1CCCN1C(=O)[C@@H]1CCC[C@H](c2cccc(-n3ncc(C(=O)O)c3C3CC3)c2)C1 | 0.445302 |
PISPITVPVKLKPGMDGPKVKQWPLTEEKIKALTEICTEMEKEGKIEKIGPENPYNTPVFAIKKKDSTKWRKVVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDKDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSDLEIEQHRAKIEELRQHLLRWGFTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVN | CC(NC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1cc(C)cc(C)c1)c1ccccc1 | 0.54 | 6.267606 | Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)c3ccccc3)[nH]c3ccc(Cl)cc23)c1 | -0.152858 |
MLLSKINSLAHLRAAPCNDLHATKLAPGKEKEPLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLHSLSPGPSK | CS(=O)(=O)N[C@H]1CC[C@@H](CC1)Nc1ccc2ncc(-c3cccc(Cl)c3)n2n1 | 0.052 | 7.283997 | CS(=O)(=O)N[C@H]1CC[C@H](Nc2ccc3ncc(-c4cccc(Cl)c4)n3n2)CC1 | 0.498728 |
MSTESMIRDVELAEEALPKKTGGPQGSRRCLFLSLFSFLIVAGATTLFCLLHFGVIGPQREEFPRDLSLISPLAQAVRSSSRTPSDKPVAHVVANPQAEGQLQWLNRRANALLANGVELRDNQLVVPSEGLYLIYSQVLFKGQGCPSTHVLLTHTISRIAVSYQTKVNLLSAIKSPCQRETPEGAEAKPWYEPIYLGGVFQLEKGDRLSAEINRPDYLDFAESGQVYFGIIAL | CC(C)(O)[C@H](F)CNC(=O)c1cnc(cc1N[C@H]1CC[C@@H](CC1)N1CCOCC1)-c1ccc2cc(cnn12)C#N | 0.073 | 7.136677 | CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1N[C@H]1CC[C@H](N2CCOCC2)CC1 | 0.404285 |
MPPSISAFQAAYIGIEVLIALVSVPGNVLVIWAVKVNQALRDATFCFIVSLAVADVAVGALVIPLAILINIGPQTYFHTCLMVACPVLILTQSSILALLAIAVDRYLRVKIPLRYKMVVTPRRAAVAIAGCWILSFVVGLTPMFGWNNLSAVERAWAANGSMGEPVIKCEFEKVISMEYMVYFNFFVWVLPPLLLMVLIYLEVFYLIRKQLNKKVSASSGDPQKYYGKELKIAKSLALILFLFALSWLPLHILNCITLFCPSCHKPSILTYIAIFLTHGNSAMNPIVYAFRIQKFRVTFLKIWNDHFRCQPAPPIDEDLP... | COc1ccc(CCNC(=O)COc2cccc(c2)-c2nc3n(C)c(=O)n(C)c(=O)c3[nH]2)cc1OC | 5.98 | 5.223299 | COc1ccc(CCNC(=O)COc2cccc(-c3nc4c([nH]3)c(=O)n(C)c(=O)n4C)c2)cc1OC | -0.822342 |
MSGVSEPLSRVKLGTLRRPEGPAEPMVVVPVDVEKEDVRILKVCFYSNSFNPGKNFKLVKCTVQTEIREIITSILLSGRIGPNIRLAECYGLRLKHMKSDEIHWLHPQMTVGEVQDKYECLHVEAEWRYDLQIRYLPEDFMESLKEDRTTLLYFYQQLRNDYMQRYASKVSEGMALQLGCLELRRFFKDMPHNALDKKSNFELLEKEVGLDLFFPKQMQENLKPKQFRKMIQQTFQQYASLREEECVMKFFNTLAGFANIDQETYRCELIQGWNITVDLVIGPKGIRQLTSQDAKPTCLAEFKQIRSIRCLPLEEGQAVL... | COc1cc2nccc(Oc3ccc(NC(=O)c4c(Nc5ccccc5)ccn(-c5ccccc5)c4=O)nc3)c2cc1OC | 1.5 | 5.823909 | COc1cc2nccc(Oc3ccc(NC(=O)c4c(Nc5ccccc5)ccn(-c5ccccc5)c4=O)nc3)c2cc1OC | -0.437303 |
MVSWGRFICLVVVTMATLSLARPSFSLVEDTTLEPEEPPTKYQISQPEVYVAAPGESLEVRCLLKDAAVISWTKDGVHLGPNNRTVLIGEYLQIKGATPRDSGLYACTASRTVDSETWYFMVNVTDAISSGDDEDDTDGAEDFVSENSNNKRAPYWTNTEKMEKRLHAVPAANTVKFRCPAGGNPMPTMRWLKNGKEFKQEHRIGGYKVRNQHWSLIMESVVPSDKGNYTCVVENEYGSINHTYHLDVVERSPHRPILQAGLPANASTVVGGDVEFVCKVYSDAQPHIQWIKHVEKNGSKYGPDGLPYLKVLKAAGVNTT... | Cn1cc(cn1)-c1cnc2ccc(nc2c1)N(Cc1ncc[nH]1)c1cc(F)cc(F)c1 | 0.00891 | 8.050122 | Cn1cc(-c2cnc3ccc(N(Cc4ncc[nH]4)c4cc(F)cc(F)c4)nc3c2)cn1 | 0.989875 |
MDGWRRMPRWGLLLLLWGSCTFGLPTDTTTFKRIFLKRMPSIRESLKERGVDMARLGPEWSQPMKRLTLGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDSENSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFD... | CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(C)=O)C(C)C)C(N)=O | 0.0013 | 8.886057 | CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(C)=O)C(C)C)C(N)=O | 1.525775 |
MVGEETSLRNRLSRSAENPEQDEAQKNLLDTHRNGHITMKQLIAKKRQLAAEAEELKPLFLKEVGCHFDDFVTNLIDKSASLDNGGCALTTFSILEEMKNNHRAKDLRAPPEQGKIFISRRSLLDELFEVDHIRTIYHMFIALLIIFILSTLVVDYIDEGRLVLEFSLLAYAFGQFPIVIWTWWAMFLSTLAIPYFLFQRWAHGYSKSSHPLIYSLIHGAFFLVFQLGILGFIPTYVVLAYTLPPASRFILILEQIRLVMKAHSYVRENVPRVLSAAKEKSSTVPVPTVNQYLYFLFAPTLIYRDSYPRTPTVRWGYVAM... | CCCCCCN(CCCCCSc1nc2CCCCc2[nH]1)C(=O)Nc1ccc(F)cc1F | 0.81 | 6.091515 | CCCCCCN(CCCCCSc1nc2c([nH]1)CCCC2)C(=O)Nc1ccc(F)cc1F | -0.265747 |
MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDA... | COC1Oc2ccccc2C(=O)\C1=C/Nc1ccccc1S(N)(=O)=O | 2.39 | 5.621602 | COC1Oc2ccccc2C(=O)/C1=C\Nc1ccccc1S(N)(=O)=O | -0.566998 |
MNNYQNNYIYNEKTLDFINNDQDNDNLKYLKEYVYFTTTNQFDVRKRITVSLNLLANASSKIFLLNSKDKLDLWKNMLIKSYIEVNYNLYPATYLIDTSCTNENVNINNNNNNNNKNKNNYCYSNTTVISCGYENYTKYIEEIYDSKYALSLYSNSLNKEELLTIIIFGCSGDLAKKKIYPALFKLFCNNSLPKDLLIIGFARTVQDFDTFFDKIVIYLKRCLLCYEDWSISKKKDLLNGFKNRCRYFVGNYSSSESFENFNKYLTTIEEEEAKKKYYATCYKMNGSDYNISNNVAEDNISIDDENKTNEYFQMCTPKNC... | Clc1ccccc1\C=C1/Sc2ccc(cc2NC1=O)C(=O)NCCN1CCCCCC1 | 40.900002 | 4.388277 | O=C1Nc2cc(C(=O)NCCN3CCCCCC3)ccc2S/C1=C\c1ccccc1Cl | -1.357657 |
MGAPACALALCVAVAIVAGASSESLGTEQRVVGRAAEVPGPEPGQQEQLVFGSGDAVELSCPPPGGGPMGPTVWVKDGTGLVPSERVLVGPQRLQVLNASHEDSGAYSCRQRLTQRVLCHFSVRVTDAPSSGDDEDGEDEAEDTGVDTGAPYWTRPERMDKKLLAVPAANTVRFRCPAAGNPTPSISWLKNGREFRGEHRIGGIKLRHQQWSLVMESVVPSDRGNYTCVVENKFGSIRQTYTLDVLERSPHRPILQAGLPANQTAVLGSDVEFHCKVYSDAQPHIQWLKHVEVNGSKVGPDGTPYVTVLKTAGANTTDKE... | COc1cc(CCc2cnc3[nH]c(cc3n2)-c2ccc3cnn(C)c3c2)cc(OC)c1 | 0.3 | 6.522879 | COc1cc(CCc2cnc3[nH]c(-c4ccc5cnn(C)c5c4)cc3n2)cc(OC)c1 | 0.010792 |
MLLARMNPQVQPENNGADTGPEQPLRARKTAELLVVKERNGVQCLLAPRDGDAQPRETWGKKIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPLFYMELALGQYNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWSLYYLFSSFTLNLPWTDCGHTWNSPNCTDPKLLNGSVLGNHTKYSKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVVIVLYFSLWKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSLG... | NC[C@H]([C@@H](O)c1ccc(Cl)nc1)c1ccc2ccccc2c1 | 0.5 | 6.30103 | NC[C@@H](c1ccc2ccccc2c1)[C@@H](O)c1ccc(Cl)nc1 | -0.131431 |
MRLLLALLGVLLSVPGPPVLSLEASEEVELEPCLAPSLEQQEQELTVALGQPVRLCCGRAERGGHWYKEGSRLAPAGRVRGWRGRLEIASFLPEDAGRYLCLARGSMIVLQNLTLITGDSLTSSNDDEDPKSHRDPSNRHSYPQQAPYWTHPQRMEKKLHAVPAGNTVKFRCPAAGNPTPTIRWLKDGQAFHGENRIGGIRLRHQHWSLVMESVVPSDRGTYTCLVENAVGSIRYNYLLDVLERSPHRPILQAGLPANTTAVVGSDVELLCKVYSDAQPHIQWLKHIVINGSSFGADGFPYVQVLKTADINSSEVEVLYL... | COc1cc(OC)c(Cl)c(N2Cc3cnc(NC4CCCCC4NC(=O)C=C)nc3N(Cc3cccnc3)C2=O)c1Cl | 0.5 | 6.30103 | C=CC(=O)NC1CCCCC1Nc1ncc2c(n1)N(Cc1cccnc1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2 | -0.131431 |
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