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 |
|---|---|---|---|---|---|
DSIDTPNYDVQKHINKLCGMLLITEDANHKFTGLIGMLYAMSRLGREDTIKILRDAGYHVKANGVDVTTHRQDINGKEMKFEVLTLASLTTEIQINIEIESRKSYKKMLKEMGEVAPEYRHDSPDCGMIILCIAALVITKLAAGDRSGLTAVIRRANNVLKNEMKRYKGLLPKDIANSFYEVFEKHPHFIDVFVHFGIAQSSTRGGSRVEGIFAGLFMNAYGL | Clc1ccc(c(c1)Cl)Cn1nc(cc1C(=O)O)C(=O)O | 48 | 4.318759 | O=C(O)c1cc(C(=O)O)n(Cc2ccc(Cl)cc2Cl)n1 | -1.402223 |
HMALSLANYLAADSAAEALRRDVRAGLTATQKSLPPKWFYDAVGSDLFDQITRLPEYYPTRTEAQILRTRSAEIISAAGADTLVELGSGTSEKTRMLLDAMRDAELLRRFIPFDVDAGVLRSAGAAIGAEYPGIEIDAVCGDFEEHLGKIPHVGRRLVVFLGSTIGNLTPAPRAEFLSTLADTLQPGDSLLLGTDLVKDTGRLVRAYDDAAGVTAAFNRNVLAVVNRELSADFDLDAFEHVAKWNSDEERIEMWLRARTAQHVRVAALDLEVDFAAGEEMLTEVSCKFRPENVVAELAEAGLRQTHWWTDPAGDFGLSLA... | OC(=O)[C@@H]([N+](C)(C)C)C[C@@H]1N=CN=C1 | 26 | 4.585027 | C[N+](C)(C)[C@@H](C[C@H]1C=NC=N1)C(=O)O | -1.231524 |
SMIKTIAFGRYELDTWYHSPYPEEYARLGRLYMCEFCLKYMKSQTILRRHMAKCVWKHPPGDEIYRKGSISVFEVDGKKNKIYCQNLCLLAKLFLDHTLYYDVEPFLFYVMTEADNTGCHLIGYFSKEKNSFLNYNVSCILTMPQYMRQGYGKMLIDFSYLLSKVEEKVGSPERPLSDLGLISYRSYWKEVLLRYLHNFQGKEISIKEISQETAVNPVDIVSTLQALQMLKYWKGKHLVLKRQDLIDEWIAKENKTMDPSCLKWTP | Oc1cccc(c1)S(=O)(=O)NNC(=O)c1cc(cc(c1F)C)c1ccccc1 | 0.034 | 7.468521 | Cc1cc(-c2ccccc2)cc(C(=O)NNS(=O)(=O)c2cccc(O)c2)c1F | 0.617023 |
REHWATRLGLILAMAGYAVDLGNFLRFPVQAAENGGGAFMIPYIIAFLLVGIPLMWIEWAMGRYGGAQGHGTTPAIFYLLWRNRFAKILGVFGLWIPLVVAIYYVYIESWTLGFAIKFLVGLVPEPPTDPDSILRPFKEFLYSYIGVPKGDEPILKPSLFAYIVFLITMFINVSILIRGISKGIERFAKIAMPTLFILAVFLVIRVFLLETPNGTAADGLNFLWTPDFEKLKDPGVWIAAVGQIFFSLGLGFGAIITFASYVRKDQDIVLSGLTAATLNEKAEVILGGSISIPAAVAFFGVANAVAIAKAGAFNLGFITL... | Clc1ccc(cc1)[C@@]1(O)c2ccccc2C2=[N+]1CCN2 | 0.318 | 6.497573 | O[C@]1(c2ccc(Cl)cc2)c2ccccc2C2=[N+]1CCN2 | -0.005432 |
ERPTFYRQELNKTIWEVPERYQNLSPVGSYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKSQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDSELKILDFGLVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSLESRDLLIDE... | CCOC(=O)c1n(CC)c(c(c1C)C(=O)N1CC[NH+](CC1)Cc1ccccc1)C | 3.29 | 5.482804 | CCOC(=O)c1c(C)c(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(C)n1CC | -0.655978 |
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE | C[NH+]1CCN(CC1)c1ccc(cc1)Nc1ncc(c(n1)Nc1cccc(c1)NS(=O)(=O)C(C)(C)C)C | 0.086 | 7.065502 | Cc1cnc(Nc2ccc(N3CC[NH+](C)CC3)cc2)nc1Nc1cccc(NS(=O)(=O)C(C)(C)C)c1 | 0.358656 |
VEGLGKDFCGAIIPDNFFPIEKLRNYTQMGLIRDFAKGSAVIMPGEEITSMIFLVEGKIKLDIIFEDGSEKLLYYAGGNSLIGKLYPTGNNIYATAMEPTRTCWFSEKSLRTVFRTDEDMIFEIFKNYLTKVAYYARQVAEMNTYNPTIRILRLFYELCSSQGKRVGDTYEITMPLSQKSIGEITGVHHVTVSRVLACLKRENILDKKKNKIIVYNLGELKHLSEQTSVDKLAAALDHH | OC(=O)Cc1ccc(c(c1)Cl)O | 4.1 | 5.387216 | O=C(O)Cc1ccc(O)c(Cl)c1 | -0.717258 |
ERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPY... | CCNC(=O)NCc1ccccc1Sc1ccc2n(c1)c(nn2)C(C)C | 0.0033 | 8.481486 | CCNC(=O)NCc1ccccc1Sc1ccc2nnc(C(C)C)n2c1 | 1.266413 |
KHNMKAFLDELKAENIKKFLYNFTQIPHLAGTEQNFQLAKQIQSQWKEFGLDSVELAHYDVLLSYPNKTHPNYISIINEDGNEIFNTSLFEPPPPGYENVSDIVPPFSAFSPQGMPEGDLVYVNYARTEDFFKLERDMKINCSGKIVIARYGKVFRGNKVKNAQLAGAKGVILYSDPADYFAPGVKSYPDGWNLPGGGVQRGNILNLNGAGDPLTPGYPANEYAYRRGIAEAVGLPSIPVHPIGYYDAQKLLEKMGGSAPPDSSWRGSLKVPYNVGPGFTGNFSTQKVKMHIHSTNEVTRIYNVIGTLRGAVEPDRYVIL... | O=C(N[C@H](C(=O)O)CCC(=O)O)N[C@H](C(=O)O)CCCCN(C(=O)C)Cc1ccc(cc1)Br | 0.000045 | 10.347754 | CC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc1ccc(Br)cc1 | 2.462838 |
MTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEASAMRDQYMRTGEGFLCVFAINNTKSFEDIHQYREQIKRVKDSDDVPMVLVGNKCDLAARTVESRQAQDLARSYGIPYIETSAKTRQGVEDAFYTLVREIRQH | C[NH+]1CCN(CC1)c1cc(Cl)cc2c1nc(n2Cc1cc(C)c(c(c1)C)F)N1CC2(C1)C[NH2+]C2 | 0.044 | 7.356547 | Cc1cc(Cn2c(N3CC4(C[NH2+]C4)C3)nc3c(N4CC[NH+](C)CC4)cc(Cl)cc32)cc(C)c1F | 0.545239 |
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE | COc1cc2c(cc1c1c(C)noc1C)ncc1c2n(c(=O)[nH]1)[C@@H](c1ccccn1)C | 0.1 | 7 | COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n([C@H](C)c3ccccn3)c12 | 0.316664 |
NTNIAVYWGQNSAGTQESLATYCESSDADIFLLSFLNQFPTLGLNFANACSDTFSDGLLHCTQIAEDIETCQSLGKKVLLSLGGASGSYLFSDDSQAETFAQTLWDTFGEGTGASERPFDSAVVDGFDFDIENNNEVGYSALATKLRTLFAEGTKQYYLSAAPQCPYPDASVGDLLENADIDFAFIQFYNNYCSVSGQFNWDTWLTYAQTVSPNKNIKLFLGLPGSASAAGSGYISDTSLLESTIADIASSSSFGGIALWDASQAFSNELNGEPYVEILKNLLTS | Clc1[nH]c2c(n1)n(C)c(=O)n(c2=O)C | 600 | 3.221849 | Cn1c(=O)c2[nH]c(Cl)nc2n(C)c1=O | -2.105429 |
FRTFPGIPKWRKTHLTYRIVNYTPDLPKDAVDSAVEKALKVWEEVTPLTFSRLYEGEADIMISFAVREHGDFYPFDGPGNVLAHAYAPGPGINGDAHFDDDEQWTKDTTGTNLFLVAAHEIGHSLGLFHSANTEALMYPLYHSLTDLTRFRLSQDDINGIQSLYG | CNC(=O)[C@H](Cc1c(F)c(F)c(c(c1F)F)F)NC(=O)Nc1nnc(s1)S | 0.018 | 7.744728 | CNC(=O)[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)Nc1nnc(S)s1 | 0.794093 |
ASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDDSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTV | Nc1ncc(cc1O[C@H](c1c(Cl)ccc(c1Cl)F)C)c1cnn(c1)C1CC[NH2+]CC1 | 0.048 | 7.318759 | C[C@H](Oc1cc(-c2cnn(C3CC[NH2+]CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl | 0.521013 |
CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNP | Cc1ccc(c(c1)OCCCC(C(=O)O)(C)C)C | 0.1 | 7 | Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1 | 0.316664 |
HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | O=C1NC(=O)S[C@@H]1c1ccccc1 | 32.900002 | 4.482804 | O=C1NC(=O)[C@@H](c2ccccc2)S1 | -1.297057 |
DEAEASKFVEEYDRTSQVVWNEYAGANWNYNTNITTETSKILLQKNMQIAQHTLKYGTQARKFDVNQLQNTTIKRIIKKVQDLERAALPAQELEEYNKILLDMETTYSVATVCHPQGSCLQLEPDLTNVMATSRKYEDLLWAWEGWRDKAGRAILQFYPKYVELINQAARLNGYVDAGDSWRSMYETPSLEQDLERLFQELQPLYLNLHAYVRRALHRHYGAQHINLEGPIPAHLLGNMWAQTWSNIYDLVVPFPSAPSMDTTEAMLKQGWTPRRMFKEADDFFTSLGLLPVPPEFWQKSMLEKPTDGREVVCHASAWDF... | OC(=O)C[C@@H](C(=O)NC[C@@H](C(=O)O)CC1(CCCC1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)NC(=O)C | 7.4 | 5.130768 | CC(=O)N[C@@H](CC(=O)O)C(=O)NC[C@H](CC1(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCC1)C(=O)O | -0.881661 |
AEAGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVKP | SC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)[C@H](O)C)CC(=O)N)CCC(=O)N)Cc1[nH]cnc1)NC(=O)C | 17 | 4.769551 | CC(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O | -1.11323 |
MKILVIQGPNLNMLGHRDPRLYGMVTLDQIHEIMQTFVKQGNLDVELEFFQTNFEGEIIDKIQESVGSDYEGIIINPGAFSHTSIAIADAIMLAGKPVIEVHLTNIQAREEFRKNSYTGAACGGVIMGFGPLGYNMALMAMVNILAEMKAFQEAQKNN | O[C@@H]1C[C@](O)(C(=O)O)[C@@H](C(=O)[C@H]1O)Cc1c(F)c(F)c(c(c1F)F)F | 0.97 | 6.013228 | O=C1[C@@H](O)[C@H](O)C[C@](O)(C(=O)O)[C@@H]1Cc1c(F)c(F)c(F)c(F)c1F | -0.315935 |
MVDAFLGTWKLVDSKNFDDYMKSLGVGFATRQVASMTKPTTIIEKNGDILTLKTHSTFKNTEISFKLGVEFDETTADDRKVKSIVTLDGGKLVHLQKWDGQETTLVRELIDGKLILTLTHGTAVCTRTYEKEA | CCCCCCC/C=C/C(=O)O | 1.07 | 5.970616 | CCCCCCC/C=C/C(=O)O | -0.343252 |
KESAAAKFERQHMDSGNSPSSSSNYCNLMMCCRKMTQGKCKPVNTFVHESLADVKAVCSQKKVTCKNGQTNCYQSKSTMRITDCRETGSSKYPNCAYKTTQVEKHIIVACGGKPSVPVHFDASV | O[C@@H]1[C@H](O)[C@H](O[C@H]1n1ccc(=N)[nH]c1=O)COP(=O)(O)O | 1,557.900024 | 2.80746 | N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | -2.371085 |
VLKFTTEIHPSCVTRQKVIGAGEFGEVYKGMLKTSSGKKEVPVAIKTLKAGYTEKQRVDFLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDKFLREKDGEFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLVCKVSDFGLSRVLEDDPEATYTTSGGKIPIRWTAPEAISYRKFTSASDVWSFGIVMWEVMTYGERPYWELSNHEVMKAINDGFRLPTPMDCPSAIYQLMMQCWQQERARRPKFADIVSILDKLIRAPDSLKTLADFDPRVSIRL | O=C(c1cnc(s1)Nc1cc(cc(c1)c1ccccc1N)C(=O)NC1CC[NH2+]CC1)Nc1c(C)cccc1Cl | 0.026 | 7.585027 | Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cc(C(=O)NC3CC[NH2+]CC3)cc(-c3ccccc3N)c2)s1 | 0.691712 |
GPVIRVAGDSTAVGEGGRWMKEMVEAWGKKTGTRVEYIDSPADTNDRLALYQQYWAARSPDVDVYMIDVIWPGIVAPHALDLKPYLTEAELKEFFPRIVQNNTIRGKLTSLPFFTDAGILYYRKDLLEKYGYTSPPRTWNELEQMAERVMEGERRAGNRDFWGFVFQGKPYEGLTCDALEWIYSHGGGRIVEPDGTISVNNGRAALALNRAHGWVGRIAPQGVTSYAEEEARNVWQQGNSLFMRNWPYAYALGQAEGSPIRGKFGVTVLPKASADAPNAATLGGAQLMVSAYSRYPKEAVDLVKYLASYEVQKDNAVRLS... | OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O | 0.058 | 7.236572 | OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | 0.468325 |
EVKLDETGGGLVQPGRPMKLSCVASGFTFSDYWMNWVRQSPEKGLEWVAQIRNKPYNYETYYSDSVKGRFTISRDDSSVYLQMNNLRVEDMGIYYCTGSYYGMDYWGQGTSVTVSSAKTTAPSVYPLAPVCGDTTGSSVTLGCLVKGYFPEPVTLTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVTSSTWPSQSITCNVAHPASSTKVDKKIEPR | Oc1ccc2c(c1)oc1-c(c2c2ccccc2C(=O)O)ccc(=O)c1 | 0.0001 | 10 | O=C(O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 | 2.239901 |
VNELERINCIPDQPPTKATCDQRGCCWNPQGAVSVPWCYYSKNHSYHVEGNLVNTNAGFTARLKNLPSSPVFGSNVDNVLLTAEYQTSNRFHFKLTDQTNNRFEVPHEHVQSFSGNAAASLTYQVEISRQPFSIKVTRRSNNRVLFDSSIGPLLFADQFLQLSTRLPSTNVYGLGEHVHQQYRHDMNWKTWPIFNRDTTPNGNGTNLYGAQTFFLCLEDASGLSFGVFLMNSNAMEVVLQPAPAITYRTIGGILDFYVFLGNTPEQVVQEYLELIGRPALPSYWALGFHLSRYEYGTLDNMREVVERNRAAQLPYDVQHA... | OCC[N@@H+]1C[C@H](O)[C@H]([C@@H]([C@H]1CO)O)O | 1 | 6 | OCC[N@@H+]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO | -0.324415 |
RMSLQEKLLTYYRNRAAIPAGEQARAKQAAVDICAELRSFLRAKLPDMPLRDMYLSGSLYDDLQVVTADHIQLIVPLVLEQNLWSCIPGEDTIMNVPGFFLVRRENPEYFPRGSSYWDRCVVGGYLSPKTVADTFEKVVAGSINWPAIGSLLDYVIRPAALTLEVQYERDKHLFIDFLPSVTLGDTVLVAKPHRLAQYDNLWRLSLRPAETARLRALDQADSGCRSLCLKILKAICKSTPALGHLTASQLTNVILHLAQEEADWSPDMLADRFLQALRGLISYLEAGVLPSALNPKVNLFAELTPEEIDELGYTLYCSLS... | O[C@@H]1[C@@H](CO[P@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | 2.9 | 5.537602 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | -0.620849 |
QKRAIYPGTFDPITNGHIDIVTRATQMFDHVILAIAASPSKKPMFTLEERVALAQQATAHLGNVEVVGFSDLMANFARNQHATVLIRGLRAVADFEYEMQLAHMNRHLMPELESVFLMPSKEWSFISSSLVKEVARHQGDVTHFLPENVHQALMAKLA | N#CC[C@H](c1cccc(c1)CC1CCN(CC1)C(=O)OC)NC1=NC2=NC(=CCC2=N1)C | 0.000075 | 10.124939 | COC(=O)N1CCC(Cc2cccc([C@@H](CC#N)NC3=NC4=NC(C)=CCC4=N3)c2)CC1 | 2.319996 |
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKT | COc1ccc(cc1)n1nc(c2c1C(=O)N(CC2)c1ccc(cc1)C1(CC1)C[NH+]1CCCC1)C(F)(F)F | 0.000021 | 10.677781 | COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(C[NH+]5CCCC5)CC4)cc2)CC3)cc1 | 2.674412 |
HMLTNLVAEPFAKLEQDFGGSIGVYAMDTGSGATVSYRAEERFPLCSSFKGFLAAAVLARSQQQAGLLDTPIRYGKNALVPWSPISEKYLTTGMTVAELSAAAVQYSDNAAANLLLKELGGPAGLTAFMRSIGDTTFRLDRWELELNSAIPGDARDTSSPRAVTESLQKLTLGSALAAPQRQQFVDWLKGNTTGNHRIRAAVPADWAVGDKTGTCGVYGTANDYAVVWPTGRAPIVLAVYTRAPNKDDKHSEAVIAAAARLALEGLGVNG | O=c1cc(CP(=O)(O)O)c2c(o1)cc(c(c2)C)C | 32.900002 | 4.482804 | Cc1cc2oc(=O)cc(CP(=O)(O)O)c2cc1C | -1.297057 |
YMTPMQQKLNEVYEAVKNYTDKRGRRLSAIFLRLPSRSELPDYYLTIKKPMDMEKIRSHMMANKYQDIDSMVEDFVMMFNNACTYNEPESLIYKDALVLHKVLLETRRDL | CCC[C@H]1N=Nc2c1c1ccccc1c(=O)o2 | 3.3 | 5.481486 | CCC[C@H]1N=Nc2oc(=O)c3ccccc3c21 | -0.656823 |
PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC[C@@H](CN(S(=O)(=O)c1ccc(cc1)OC)C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@@H]2[C@H]1CCO2)O)C | 0.00002 | 10.69897 | CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(OC)cc1 | 2.687995 |
AMITGGELVVRTLIKAGVEHLFGLHGAHIDTIFQACLDHDVPIIDTRHEAAAGHAAEGYARAGAKLGVALVTAGGGFTNAVTPIANAWLDRTPVLFLTGSGALRDDETNTLQAGIDQVAMAAPITKWAHRVMATEHIPRLVMQAIRAALSAPRGPVLLDLPWDILMNQIDEDSVIIPDLVLSAHGARPDPADLDQALALLRKAERPVIVLGSEASRTARKTALSAFVAATGVPVFADYEGLSMLSGLPDAMRGGLVQNLYSFAKADAAPDLVLMLGARFGLNTGHGSGQLIPHSAQVIQVDPDACELGRLQGIALGIVAD... | CO[P@](=O)([C@]([C@H]1SC(=C(N1Cc1cnc(nc1N)C)C)CCO[P@@](=O)(OP(=O)(O)O)O)(c1ccccc1)O)O | 25 | 4.60206 | CO[P@@](=O)(O)[C@@](O)(c1ccccc1)[C@H]1SC(CCO[P@](=O)(O)OP(=O)(O)O)=C(C)N1Cc1cnc(C)nc1N | -1.220605 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | COc1cccc(c1)N1C=Cc2c(S1(=O)=O)sc(c2)S(=O)(=O)N | 0.00013 | 9.886057 | COc1cccc(N2C=Cc3cc(S(N)(=O)=O)sc3S2(=O)=O)c1 | 2.166854 |
KRQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPRGEVYKELQKLSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFGWSVHAPSSRRTTLGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSSK | Clc1ccc2-c3nc(ncc3CN=C(c2c1)c1c(F)cccc1F)Nc1ccc(cc1)C(=O)O | 0.0018 | 8.744727 | O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1 | 1.435172 |
IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQAEIAEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVNYADSQRPISLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV | Clc1ccc2c(c1)ccc(=O)[nH]2 | 70 | 4.154902 | O=c1ccc2cc(Cl)ccc2[nH]1 | -1.507268 |
FQGMSSKQHCVKLNDGHLIPALGFGTYKPKEVPKSKSLEAACLALDVGYRHVDTAYAYQVEEEIGQAIQSAIAAGVVKREDLFVTTKLWCTCFRPELVKPALEKSLKKLQLDYVDLYIMHYPVPMKSGDNDFPVNEQGKSLLDTVDFCDTWERLEECKDAGLVKSIGVSNFNHRQLERILNKPGLKYKPVCNQVECHLYLNQRKLLDYCESKDIVLVAYGALGTSPVLLNDPVLCDVAKKNKRSPALIALRYLIQRGIVPLAQSFKENEMRENLQVFGFQLSPEDMKTLDGLNKNFRYLPAEFLVDHPEYPFVEEY | O[C@@H]1[C@@H]2O[P@@](=O)(O)OC[C@H]3O[C@H]([C@@H]([C@@H]3O[P@@](=O)(OC[C@H]2O[C@H]1n1cnc2c1ncnc2N)O)O)n1cnc2c1ncnc2N | 0.087 | 7.060481 | Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(O)O[C@@H]3[C@@H](CO[P@](=O)(O)O[C@H]2[C@H]1O)O[C@@H](n1cnc2c(N)ncnc21)[C@@H]3O | 0.355437 |
TDRDRLRPPLDERSLRDQLIGAGSGWRQLDVVAQTGSTNADLLARAASGADIDGVVLIAEHQTAGRGRHGRGWAATARAQIILSVGVRVVDVPVQAWGWLSLAAGLAVLDSVAPLIAVPPAETGLKWPNDVLARGGKLAGILAEVAQPFVVLGVGLNVTQAPEEVDPDATSLLDLGVAAPDRNRIASRLLRELEARIIQWRNANPQLAADYRARSLTIGSRVRVELPGGQDVVGIARDIDDQGRLCLDVGGRTVVVSAGDVVHLR | O=C(NS(=O)(=O)OC[C@H]1O[C@H]([C@]([C@@H]1O)(C)O)n1cnc2c1ncnc2N)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2 | 0.000769 | 9.114074 | C[C@@]1(O)[C@H](O)[C@@H](COS(=O)(=O)NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)O[C@H]1n1cnc2c(N)ncnc21 | 1.671952 |
GISSETGEMGILWEFDPIINKWIRLSMKLKVERKPFAEGALREAYHTVSLGVGTDENYPLGTTTKLFPPIEMISPISKNNEAMTQLKNGTKFVLKLYKKQQASRELYFEDVKMQMVCRDWGNKFNQKKPPKKIEFLMSWVVELIDRSPSSNGQPILCSIEPLLVGEFKKNNSNYGAVLTNRSTPQAFSHFTYELSNKQMIVVDIQGVDDLYTPQIHTPDGKGFGLGNLGKAGINKFITTHKCNAVCALLDLDVKLGGVLSG | OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N | 50 | 4.30103 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | -1.413589 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | NC(=N)c1ccccc1 | 30 | 4.522879 | N=C(N)c1ccccc1 | -1.271366 |
SSVPSQKTYQGSYGFRLGFLHSGTAKSVTCTYSPALNKLFCQLAKTCPVQLWVDSTPPPGTRVRAMAIYKQSQHMTEVVRRCPHHERCSDSDGLAPPQHLIRVEGNLRAEYLDDRNTFRHSVVVPCEPPEVGSDCTTIHYNYMCYSSCMGGMNRRPILTIITLEDSSGNLLGRDSFEVRVCACPGRDRRTEEENLRKK | C[NH2+]Cc1ccc2c(c1)c1ccc(cc1n2CC)c1cccs1 | 4.1 | 5.387216 | CCn1c2ccc(C[NH2+]C)cc2c2ccc(-c3cccs3)cc21 | -0.717258 |
SFEKTPAIKIVGNKFFDSESGEQFFIKGIAYQLQRSGAFETSYIDALADPKICLRDIPFLKMLGVNTLRVYAIDPTKSHDICMEALSAEGMYVLLDLSEPDISINRENPSWDVHIFERYKSVIDAMSSFPNLLGYFAGNEVTNDHTNTFASPFVKAAIRDAKEYISHSNHRKIPVGYSTNDDAMTRDNLARYFVCGDVKADFYGINMYEWCGYSTYGTSGYRERTKEFEGYPIPVFFSEFGCNLVRPRPFTEVSALYGNKMSSVWSGGLAYMYFEEENEYGVVKINDNDGVDILPDFKNLKKEFAKADPKGITEEEYLTE... | OC[C@H]1O[C@@H](n2nnc(c2)COCc2ccccc2)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O | 6.2 | 5.207608 | OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](n4cc(COCc5ccccc5)nn4)[C@@H]3O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | -0.832401 |
VTPQPPDILLGPLFNDVQNAKLFPDQKTFADAVPNSDPLMILADYRMQQNQFDLRHFVNVNFTLPKYVPPEGQSLREHIDGLWPVLTRSTENTEKWDSLLPLPEPYVVPGGRFREVYYWDSYFTMLGLAESGHWDKVADMVANFAHEIDTYGHIPNGNRSYYLSRSQPPFFALMVELLAQHEGDAALKQYLPQMQKEYAYWMDGVENLQAGQQEKRVVKLQDGTLLNRYWDDRDTPRPESWVEDIATAKSNPNRPATEIYRDLRSAAASGWDFSSRWMDNPQQLNTLRTTSIVPVDLNSLMFKMEKILARASKAAGDNAM... | OC[C@H]1O[C@H](O[C@H]2C[N@@H+]3[C@H]([C@@H]2O)[C@H]([C@@H]([C@H]3CO)O)O)[C@@H]([C@H]([C@@H]1O)O)O | 0.012 | 7.920819 | OC[C@H]1O[C@H](O[C@H]2C[N@@H+]3[C@H]([C@@H]2O)[C@@H](O)[C@H](O)[C@H]3CO)[C@H](O)[C@@H](O)[C@@H]1O | 0.906981 |
SHMVGLIWAQATSGVIGRGGDIPWRLPEDQAHFREITMGHTIVMGRRTWDSLPAKVRPLPGRRNVVLSRQADFMASGAEVVGSLEEALTSPETWVIGGGQVYALALPYATRCEVTEVDIGLPREAGDALAPVLDETWRGETGEWRFSRSGLRYRLYSYHRS | CCc1nc(N)nc(c1c1ccc(cc1)Cl)N | 0.91 | 6.040958 | CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 | -0.298157 |
HENLYFQGVQKIGILGAMREEITPILELFGVDFEEIPLGGNVFHKGVYHNKEIIVAYSKIGKVHSTLTTTSMILAFGVQKVLFSGVAGSLVKDLKINDLLVATQLVQHDVDLSAFDHPLGFIPESAIFIETSGSLNALAKKIANEQHIALKEGVIASGDQFVHSKERKEFLVSEFKASAVEMEGASVAFVCQKFGVPCCVLRSISDNADEKAGMSFDEFLEKSAHTSAKFLKSMVDEL | CCCCCC[N@@H+](CC1=c2ncnc(c2=NC1)N)CO | 0.00003 | 10.522879 | CCCCCC[N@H+](CO)CC1=c2ncnc(N)c2=NC1 | 2.575107 |
EVKLVESGGGLGQPGGSLRLSCATSGFTFTDYYFNWARQPPGKALEWLGFIRNKAKGYTTEYSASVKGRFTISRDNSQGILYLQMNTLRAEDSATYYCARWGSYAMDYWGQGTSVTVSSAKTTPPSVYPLAPGSAAQTNSMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSPRPSETVTCNVAHPASSTKVDKKIVP | OC(=O)CCCC[N@@H+](CP(=O)(O)O)Cc1ccc(cc1)N(=O)=O | 0.052 | 7.283997 | O=C(O)CCCC[N@H+](Cc1ccc([N+](=O)[O-])cc1)CP(=O)(O)O | 0.498728 |
GAMQNNNEFKIGNRSVGYNHEPLIICEIGINHEGSLKTAFEMVDAAYNAGAEVVKHQTHIVEDEMSDEAKQVIPGNADVSIYEIMERCALNEEDEIKLKEYVESKGMIFISTPFSRAAALRLQRMDIPAYKIGSGECNNYPLIKLVASFGKPIILSTGMNSIESIKKSVEIIREAGVPYALLHCTNIYPTPYEDVRLGGMNDLSEAFPDAIIGLSDHTLDNYACLGAVALGGSILERHFTDRMDRPGPDIVCSMNPDTFKELKQGAHALKLARGGKKDTIIAGEKPTKDFAFASVVADKDIKKGELLSGDNLWVKKPGNG... | OC(=O)C[C@@H](C(=O)O)O | 13.5 | 4.869666 | O=C(O)C[C@H](O)C(=O)O | -1.049048 |
RTLIVTTILEEPYVMYRKSDKPLYGNDRFEGYCLDLLKELSNILGFLYDVKLVPDGKYGAQNDKGEWNGMVKELIDHRADLAVAPLTITYVREKVIDFSKPFMTLGISILYRKGTPIDSADDLAKQTKIEYGAVRDGSTMTFFKKSKISTYEKMWAFMSSRQQSALVKNSDEGIQRVLTTDYALLMESTSIEYVTQRNCNLTQIGGLIDSKGYGVGTPIGSPYRDKITIAILQLQEEGKLHMMKEKWWRGNGCPE | OC(=O)[C@H](CC1=C2[C@@H](CCC=C1)ONC2=O)[NH3+] | 0.00257 | 8.590067 | [NH3+][C@@H](CC1=C2C(=O)NO[C@@H]2CCC=C1)C(=O)O | 1.336022 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | CCCOc1ccc(cc1)S(=O)(=O)N | 0.012 | 7.920819 | CCCOc1ccc(S(N)(=O)=O)cc1 | 0.906981 |
DETAFSCCSDPDPSTKDFLLQQTMLRIKDPKKSLDFYTRVLGLTLLQKLDFPAMKFSLYFLAYEDKNDIPKDKSEKTAWTFSRKATLELTHNWGTEDDETQSYHNGNSDPRGFGHIGIAVPDVYSACKRFEELGVKFVKKPDDGKMKGLAFIQDPDGYWIEILNPNKIAT | O=C1C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H](C([C@@H]1CC2)(C)C)O)C)C)C(=O)O | 0.29 | 6.537602 | CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C | 0.02023 |
VMNRLILAMDLMNRDDALRVTGEVREYIDTVKIGYPLVLSEGMDIIAEFRKRFGCRIIADFKVADIPETNEKICRATFKAGADAIIVHGFPGADSVRACLNVAEEMGREVFLLTEMSHPGAEMFIQGAADEIARMGVDLGVKNYVGPSTRPERLSRLREIIGQDSFLISPGVGAQGGDPGETLRFADAIIVGRSIYLADNPAAAAAGIIESIKDL | O[C@@H]1[C@H](O)[C@H](O[C@H]1n1c(C)cc(=O)[nH]c1=O)COP(=O)(O)O | 134 | 3.872895 | Cc1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O | -1.688057 |
DTIKIGAQSMTESEIVANMIAQLIEHDTDLNTALVKNLGSNYVQHQAMLGGDIDISATRYSGTDLTSTLGKEAEKDPKKALNIVQNEFQKRFSYKWFDSYGFDNTYAFTVTKKFAEKEHINTVSDLKKNASQYKLGVDNAWLKRKGDGYKGFVSTYGFEFGTTYPMQIGLVYDAVKNGKMDAVLAYSTDGRIKAYDLKILKDDKRFFPPYDCSPVIPEKVLKEHPELEGVINKLIGQIDTETMQELNYEVDGKLKEPSVVAKEFLEKHHYFD | OC(=O)C[N+](C)(C)C | 6 | 5.221849 | C[N+](C)(C)CC(=O)O | -0.823271 |
EMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLDMRKFRMGLIQTAEQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHED | OC(=O)CC[C@@H](C(=O)N)NC(=O)c1ccc2c(c1)ccc(c2)C(P(=O)(O)O)(F)F | 12 | 4.920819 | NC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc2cc(C(F)(F)P(=O)(O)O)ccc2c1 | -1.016255 |
EMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHED | CNC(=O)[C@@H]1Cc2ccc(cc2CN1C(=O)OC(C)(C)C)NS(=O)(=O)O | 24 | 4.619789 | CNC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)O)cc2CN1C(=O)OC(C)(C)C | -1.209239 |
QVQLQQSGADLVRPGASVTLSCKASGYTFTDYEMHWMKQTPVHGLEWIGAIVPETGYTAYNQKFKGKAILTADKSSNTVYMQFRSLTSEDSAVYYCSRLKLLGYFDVWGTGTTVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKSC | CC[C@@H]([C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)C(C)C)C)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]([NH3+])C)C | 0.00164 | 8.785156 | CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)[NH3+])C(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C | 1.46109 |
DEQPEPRTRRRAYLWCKEFLPGAWRGLREDEFHISVIRGGLSNMLFQCSLPDTTATLGDEPRKVLLRLYGAEAMVLESVMFAILAERSLGPKLYGIFPQGRLEQFIPSRRLDTEELSLPDISAEIAEKMATFHGMKMPFNKEPKWLFGTMEKYLKEVLRIKFTEESRIKKLHKLLSYNLPLELENLRSLLESTPSPVVFCHNDCQEGNILLLEGRENSEKQKLMLIDFEYSSYNYRGFDIGNHFCEWMYDYSYEKYPFFRANIRKYPTKKQQLHFISSYLPAFQNDFENLSTEEKSIIKEEMLLEVNRFALASHFLWGLW... | c1ccc(cc1)CN[NH+]1C=NN(C1)Cc1ccccc1 | 2.6 | 5.585027 | C1=NN(Cc2ccccc2)C[NH+]1NCc1ccccc1 | -0.590446 |
PQITLWQRPLVTIKIGGQLREALLDTGADDTIFEEISLPGRWKPKMIGGIGGFVKVRQYDQIPIEICGHKVIGTVLVGPTPANVIGRNLMTQIGCTLNF | O[C@H](C[N@@H+]1CC[N@H+](C[C@H]1C(=O)NC(C)(C)C)Cc1cccnc1)C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1 | 4.235 | 5.373147 | CC(C)(C)NC(=O)[C@@H]1C[N@H+](Cc2cccnc2)CC[N@H+]1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O | -0.726277 |
SMSVKKPKRDDSKDLALCSMILTEMETHEDAWPFLLPVNLKLVPGYKKVIKKPMDFSTIREKLSSGQYPNLETFALDVRLVFDNCETFNEDDSDIGRAGHNMRKYFEKKWTDTFKV | Clc1ccc2c(c1)c1-c(n2)ccn(c1)C(=O)C | 65 | 4.187087 | CC(=O)n1ccc2nc3ccc(Cl)cc3c-2c1 | -1.486635 |
APTAPSIDMYGSNNLQFSKIELAMETTSGYNDMVKYHELAKIKVKFNQWSGTSGDTYNVYFDGVKVATGAITGSQTTASFEYGQGGLYQMEIEACDATGCSKSAPVEITIADTDGSHLKPLTMNVDPNNKSYNTDPSIVMGTYFVEWGIYGRDYTVDNMPVDNLTHILYGFIPICGPNESVKSVGGNSFNALQTACRGVNDYEVVIHDPWAAYQKSFPQAGHEYSTPIKGNYAMLMALKQRNPDLKIIPSIGGWTLSDPFYDFVDKKNRDTFVASVKKFLKTWKFYDGVDIDWEFPGGGGAAADKGDPVNDGPAYIALMR... | O[C@H]1[C@@H]([NH3+])C[C@@H](O[C@H]1C)O[C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2)C(=O)C | 0.4 | 6.39794 | CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O | -0.069304 |
NLYFQSMSRVLQAEELHEKALDPFLLQAEFFEIPMNFVDPKEYDIPGLVRKNRYKTILPNPHSRVCLTSPDPDDPLSSYINANYIRGYGGEEKVYIATQGPIVSTVADFWRMVWQEHTPIIVMITNIEEMNEKCTEYWPEEQVAYDGVEITVQKVIHTEDYRLRLISLKSGTEERGLKHYWFTSWPDQKTPDRAPPLLHLVREVEEAAQQEGPHCAPIIVHCSAGIGRTGCFIATSICCQQLRQEGVVDILKTTCQLRQDRGGMIQTCEQYQFVHHVMSLYEKQLSH | O[C@H](c1ccc(c(c1)Cl)Cl)c1cccc(c1)c1ccc(cc1)[C@H](P(=O)(O)O)O | 31.4 | 4.50307 | O=P(O)(O)[C@H](O)c1ccc(-c2cccc([C@H](O)c3ccc(Cl)c(Cl)c3)c2)cc1 | -1.284065 |
PQITLWQRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPVEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | Fc1ccc(cc1)C1(CCC[N@@H+]2CC[C@@](CC2)(O)c2ccc(cc2)Cl)SCCS1 | 15 | 4.823909 | OC1(c2ccc(Cl)cc2)CC[NH+](CCCC2(c3ccc(F)cc3)SCCS2)CC1 | -1.078382 |
WGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASF | CN(c1cccc2c1cccc2S(=O)(=O)N)C | 0.93 | 6.031517 | CN(C)c1cccc2c(S(N)(=O)=O)cccc12 | -0.30421 |
VMNRLILAMDLMNRDDALRVTGEVREYIDTVKIGYPLVLSEGMDIIAEFRKRFGCRIIADFKVADIPETNEKICRATFKAGADAIIVHGFPGADSVRACLNVAEEMGREVFLLTEMSHPGAEMFIQGAADEIARMGVDLGVKNYVGPSTRPERLSRLREIIGQDSFLISPGVGAQGGDPGETLRFADAIIVGRSIYLADNPAAAAAGIIESIKDL | O[C@@H]1[C@H](O)[C@H](O[C@H]1n1ccc(=O)[nH]c1=O)COP(=O)(O)O | 420 | 3.376751 | O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | -2.006125 |
DVVLTQTPLSLPVRLGDQASISCRSSQSLLHSDGNTYLHWYLQKPGQSPKLLIYKVSNRFSGVPDRFSGSGSGTDFTLKISRVEAEDLGVYFCSQTTHVPTFGGGTKLEIKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTSTSPIVKSFNR | CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)C)CC1=NC=NC1)NC(=O)[C@@H](NC(=O)[C@H](CC1=CN=C2[C@@H]1C=CC=C2)NC(=O)[C@@H](NC(=O)[C@H](CCSC)[NH3+])CC(=O)O)CC(=O)N | 4 | 5.39794 | CSCC[C@H]([NH3+])C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CN=C2C=CC=C[C@H]12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC1=NC=NC1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O | -0.710383 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | On1cccc(c1=S)C(F)(F)F | 64 | 4.19382 | On1cccc(C(F)(F)F)c1=S | -1.482319 |
TIPKWWKEAVFYQVYPRSFKDTNGDGIGDINGIIEKLDYLKALGIDAIWINPHYDSPNTDNGYDIRDYRKIMKEYGTMEDFDRLISEMKKRNMRLMIDVVINHTSDQNEWFVKSKSSKDNPYRGYYFWKDAKEGQAPNNYPSFFGGSAWQKDEKTNQYYLHYFAKQQPDLNWDNPKVRQDLYAMLRFWLDKGVSGLRFDTVATYSKIPDFPNLTQQQLKNFAAEYTKGPNIHRYVNEMNKEVLSHYDIATAGEIFGVPLDQSIKFFDRRRDELNIAFTFDLIRLDRDSDQRWRRKDWKLSQFRQIIDNVDRTAGEYGWNA... | OC[C@H]1[NH2+]C[C@@H]([C@H]([C@@H]1O)O)O | 10 | 5 | OC[C@H]1[NH2+]C[C@H](O)[C@@H](O)[C@@H]1O | -0.965494 |
HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | N#Cc1ccc(cc1)N(n1cnnc1)Cc1ccc(cc1)OS(=O)(=O)N | 0.084 | 7.075721 | N#Cc1ccc(N(Cc2ccc(OS(N)(=O)=O)cc2)n2cnnc2)cc1 | 0.365207 |
VETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVE | Cc1cc(CNS(=O)(=O)c2cccc(c2)N/C=C/2\CCOC2=O)nc(n1)N | 1.9 | 5.721246 | Cc1cc(CNS(=O)(=O)c2cccc(N/C=C3\CCOC3=O)c2)nc(N)n1 | -0.503118 |
SDTPLLDQIHGPKDLKRLSREQLPALTEELRGEIVRVCSRGGLHLASSLGAVDIITALHYVLDSPRDRILFDVGHQAYAHKILTGRRDQMADIKKEGGISGFTKVSESEHDAITVGHASTSLANALGMALARDAQGKDFHVAAVIGDGSLTGGMALAALNTIGDMGRKMLIVLNDNEMSISENVGAMNKFMRGLQVQKWFQAVEAVSKPSVNPFAAMGVRYVGPVDGHNVQELVWLLERLVDLDGPTILHIVTTKGKGLSYAEADPIYWHGPAKFDPATGEYVPSSAYSWSAAFGEAVTEWAKTDPRTFVVTPAMREGSG... | CO[P@@](=O)([C@@]([C@H]1SC(=C(N1Cc1cnc(nc1N)C)C)CCO[P@](=O)(OP(=O)(O)O)O)(O)C)O | 2.8 | 5.552842 | CO[P@](=O)(O)[C@](C)(O)[C@H]1SC(CCO[P@@](=O)(O)OP(=O)(O)O)=C(C)N1Cc1cnc(C)nc1N | -0.611079 |
KTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKWWYDKGEC | [NH3+]Cc1cccc(c1)Cn1nnc(n1)c1o[nH]c(=O)c1C[C@@H](C(=O)O)[NH3+] | 8.15 | 5.088842 | [NH3+]Cc1cccc(Cn2nnc(-c3o[nH]c(=O)c3C[C@H]([NH3+])C(=O)O)n2)c1 | -0.908539 |
SMRKKIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNPMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLAEVFEQEIDPVMQSL | CCOc1ccc(cc1c1cccc(c1)c1nnn[nH]1)C(=O)C | 0.085 | 7.070581 | CCOc1ccc(C(C)=O)cc1-c1cccc(-c2nnn[nH]2)c1 | 0.361912 |
QSMSVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQTLDSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLKKKKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLIDFGIANQMQPDVGTVNYMPPEAIKDMSKISPKSDVWSLGCILYYMTYGKTPFQQIINQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELLAHPYVQIQ | N#Cc1c(N)cc(nc1NC(C)(C)C)Nc1ccc(cc1)C(=O)N | 0.0022 | 8.657578 | CC(C)(C)Nc1nc(Nc2ccc(C(N)=O)cc2)cc(N)c1C#N | 1.379302 |
VKFQVGDLVWSKVGTYPWWPCMVSSDPQLEVHTKINTRGAREYHVQFFSNQPERAWVHEKRVREYKGHKQYEELLAEQKIRKPRPQRERAQWDIGIAHAEKALKMTREERIEQYTFIYID | Fc1ccc2c(c1)nccc2c1n(C)cnc1c1c(C)noc1C | 6.8 | 5.167491 | Cc1noc(C)c1-c1ncn(C)c1-c1ccnc2cc(F)ccc12 | -0.858119 |
AGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVKPS | COC(=O)c1cccc(c1)c1oc2c(c1)c(=O)[nH]cc2 | 1.2 | 5.920819 | COC(=O)c1cccc(-c2cc3c(=O)[nH]ccc3o2)c1 | -0.375176 |
LFGEPAEGIVISRFGMHADVESADGEVHRCNIRRTIRSLVTGDRVVWRPGKVKGIVEAVHERTSVLTRPVKPIAANIDQIVIVSAILPELSLNIIDRYLVGCETLQVEPLIVLNKIDLLDDEGMDFVNEQMDIYRNIGYRVLMVSSHTQDGLKPLEEALTGRISIFAGQSGVGKSSLLNALLGLQNEILTNTAARLYHFPHGGDVIDSPGVREFGLWHLEPEQITQGFVEFHDYLGHCKYRDCKHDADPGCAIREAVENGAIAETRFENYHRILESMA | O[C@H]1[C@@H](CO[P@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=N)[nH]c2=O | 1 | 6 | N=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@H](O)[C@H]3O)c2[nH]1 | -0.324415 |
MEKLVQPTPLLLSLLKSAGAQKETFTMKEVLYHLGQYIMAKQLYDEKQQHIVHCSNDPLGELFGVQEFSVKEHRRIYAMISRNLVS | Clc1ccc(cc1)[C@@]1(C)N(C(=N[C@@]1(C)c1ccc(cc1)Cl)C)C(=O)N1CC[N@H+](CC1)CCCS(=O)(=O)C | 14 | 4.853872 | CC1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CC[NH+](CCCS(C)(=O)=O)CC1 | -1.059173 |
LDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKG | CCOc1cc(cnc1Br)N1CC[NH2+]CCC1 | 0.000067 | 10.173925 | CCOc1cc(N2CCC[NH2+]CC2)cnc1Br | 2.3514 |
ADVPAGVQLADKQTLVRNNGSEVQSLDPHKIEGVPESNVSRDLFEGLLISDVEGHPSPGVAEKWENKDFKVWTFHLRENAKWSDGTPVTAHDFVYSWQRLADPNTASPYASYLQYGHIANIDDIIAGKKPATDLGVKALDDHTFEVTLSEPVPYFYKLLVHPSVSPVPKSAVEKFGDKWTQPANIVTNGAYKLKNWVVNERIVLERNPQYWDNAKTVINQVTYLPISSEVTDVNRYRSGEIDMTYNNMPIELFQKLKKEIPNEVRVDPYLCTYYYEINNQKAPFNDVRVRTALKLALDRDIIVNKVKNQGDLPAYSYTPP... | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCC[NH3+])CCC(=O)O)[NH3+] | 0.15 | 6.823909 | [NH3+]CCCC[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCC[NH3+])C(=O)O | 0.203776 |
SSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGGGYSAGERIVDIIATDIQT | OC(=O)CCc1ccc2c(c1)OCO2 | 6,500 | 2.187087 | O=C(O)CCc1ccc2c(c1)OCO2 | -2.768793 |
PEIVDTCSLASPASVCRTKHLHLRCSVDFTRRTLTGTAALTVQSQEDNLRSLVLDTKDLTIEKVVINGQEVKYALGERQSYKGSPMEISLPIALSKNQEIVIEISFETSPKSSALQWLTPEQTSGKEHPYLFSQCQAIHCRAILPCQDTPSVKLTYTAEVSVPKELVALMSAIRDGETPDPEDPSRKIYKFIQKVPIPCYLIALVVGALESRQIGPRTLVWSEKEQVEKSAYEFSETESMLKIAEDLGGPYVWGQYDLLVLPPSFPYGGMENPCLTFVTPTLLAGDKSLSNVIAHEISHSWTGNLVTNKTWDHFWLNEGH... | O=C([C@@H](C[P@@](=O)([C@H](Cc1ccccc1)[NH3+])O)Cc1ccccc1)N[C@H](C(=O)O)Cc1ccccc1 | 0.0065 | 8.187087 | [NH3+][C@@H](Cc1ccccc1)[P@@](=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O | 1.07768 |
SKIFDFVKPGVITGDDVQKVFQVAKENNFALPAVNCVGTDSINAVLETAAKVKAPVIVQFSNGGASFIAGKGVKSDVPQGAAILGAISGAHHVHQMAEHYGVPVILHTDHCAKKLLPWIDGLLDAGEKHFAATGKPLFSSHMIDLSEESLQENIEICSKYLERMSKIGMTLEIELGCTGGEELYTQPEDVDYAYTELSKISPRFTIAASFGNVHGVYKPGNVVLTPTILRDSQEYVSKKHNLPHNSLNFVFHGGSGSTAQEIKDSVSYGVVKMNIDTDTQWATWEGVLNYYKANEAYLQGQLGNPKGEDQPNKKYYDPRV... | ONC(=O)COP(=O)(O)O | 0.01 | 8 | O=C(COP(=O)(O)O)NO | 0.957743 |
TPPVTLEAARDNDFAFDWQAYTPPVAHRLGVQEVEASIETLRNYIDWTPFFMTWSLAGKYPRILEDEVVGVEAQRLFKDANDMLDKLSAEKTLNPRGVVGLFPANRVGDDIEIYRDETRTHVINVSHHLRQQTEKTGFANYCLADFVAPKLSGKADYIGAFAVTGGLEEDALADAFEAQHDDYNKIMVKALADRLAEAFAEYLHERVRKVYWGYAPNENLSNEELIRENYQGIRPAPGYPACPEHTEKATIWELLEVEKHTGMKLTESFAMWPGASVSGWYFSHPDSKYYAVAQIQRDQVEDYARRKGMSVTEVERWLAP... | OC(=O)[C@H](CC[C@@H](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[NH3+])[NH3+] | 2.04 | 5.69037 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H]([NH3+])CC[C@H]([NH3+])C(=O)O)[C@@H](O)[C@H]1O | -0.522912 |
SMSVKKPKRDDSKDLALCSMILTEMETHEDAWPFLLPVNLKLVPGYKKVIKKPMDFSTIREKLSSGQYPNLETFALDVRLVFDNCETFNEDDSDIGRAGHNMRKYFEKKWTDTFKV | Oc1ccc(c(c1)N(c1cn(c2c1cccc2)C(=O)C)C(=O)C)C | 23 | 4.638272 | CC(=O)N(c1cc(O)ccc1C)c1cn(C(C)=O)c2ccccc12 | -1.19739 |
SKYMTPMQQKLNEVYEAVKNYTDKRGRRLSAIFLRLPSRSELPDYYLTIKKPMDMEKIRSHMMANKYQDIDSMVEDFVMMFNNACTYNEPESLIYKDALVLHKVLLETRRDLEGD | Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)O)O | 12.9 | 4.88941 | O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 | -1.036391 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE | NC(=N)C1=C[C@H]2C(=NC(=N2)CC2=NC3=CC=CCC3=N2)C=C1 | 0.0056 | 8.251812 | N=C(N)C1=C[C@@H]2N=C(CC3=NC4=CC=CCC4=N3)N=C2C=C1 | 1.119174 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFG | [NH3+][C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccncc1)Cc1ccccc1 | 64 | 4.19382 | [NH3+][C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccncc1 | -1.482319 |
SRRNIVGCRIQHGWKEGNGPVTQWKGTVLDQVPVNPSLYLIKYDGFDCVYGLELNKDERVSALEVLPDRVATSRISDAHLADTMIGKAVEHMFETEDGSKDEWRGMVLARAPVMNTWFYITYEKDPVLYMYQLLDDYKEGDLRIMPDSLVGKQVEYAKEDGSKRTGMVIHQVEAKPSVYFIKFDDDFHIYVYDLV | O=C(c1ccc(c(c1)Nc1ccc(cc1)OC[NH+]1CCCC1)C(=O)N1CCC(CC1)CC[NH+]1CCCC1)N1CCC(CC1)CC[NH+]1CCCC1 | 4 | 5.39794 | O=C(c1ccc(C(=O)N2CCC(CC[NH+]3CCCC3)CC2)c(Nc2ccc(OC[NH+]3CCCC3)cc2)c1)N1CCC(CC[NH+]2CCCC2)CC1 | -0.710383 |
VETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEKE | COc1c(C)cnc(c1C)Cn1cnc2c1nc(N)nc2Cl | 0.0017 | 8.769551 | COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc32)c1C | 1.451086 |
SKQALKEKELGNDAYKKKDFDTALKHYDKAKELDPTNMTYIVNQAAVYFEKGDYNKCRELCEKAIEVGRENREDYRMIAYAYARIGNSYFKEEKYKDAIHFYNKSLAEHRTPKVLKKCQQAEKILKEQ | CSCC[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)Cc1ccccc1)C(C)C)CCC(=O)O)CCC(=O)O)NC(=O)C | 2.3 | 5.638272 | CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C | -0.556311 |
CQDVVQDVPNVDVQMLELYDRMSFKDIDGGVWKQGWNIKYDPLKYNAHHKLKVFVVPHSHNDPGWIQTFEEYYQHDTKHILSNALRHLHDNPEMKFIWAEISYFARFYHDLGENKKLQMKSIVKNGQLEFVTGGWVMPDEANSHWRNVLLQLTEGQTWLKQFMNVTPTASWAIDPFGHSPTMPYILQKSGFKNMLIQRTHYSVKKELAQQRQLEFLWRQIWDNKGDTALFTHMMPFYSYDIPHTCGPDPKVCCQFDFKRMGSFGLSCPWKVPPRTISDQNVAARSDLLVDQWKKKAELYRTNVLLIPLGDDFRFKQNTEW... | O[C@@H]1[C@H]([NH3+])[C@H]([C@@H]([C@@H]1O)O)O | 0.3 | 6.522879 | [NH3+][C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O | 0.010792 |
HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | OC(=O)/C=C/c1cccc(c1)OCc1cccc(c1)CC(=O)O | 826 | 3.08302 | O=C(O)/C=C/c1cccc(OCc2cccc(CC(=O)O)c2)c1 | -2.194429 |
LSEQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGAHDYHDIIKHPMDLSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARKLQDVFEFRYAKMPD | COC(=O)[C@@H]([C@@H]1N=C(c2ccc(cc2)Cl)c2c(-n3c1nnc3C)ccc(c2)OC)C | 0.022 | 7.657578 | COC(=O)[C@H](C)[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21 | 0.738223 |
AALLESGGGLVKPGGSLKLSCTASGITFSRYIMSWVRQIPEKRLEWVASISSGGITYYPDSVAGRFTISRDNVRNILYLQMSSLRSEDTALYYCARGQGRPYWGQGTSVTVSAAKTTPPSVYPAAPGCGDTTGSSVTLGCLVKGYFPEPVTVTWNSGGSSVHTFPALLQSGLYTMSSSVTVPSSTWPSTVTCSVAHPASSTTVDKKLE | O=C(Nc1ccc(cc1)/C=C/c1ccccc1)CCCC(=O)O | 0.16 | 6.79588 | O=C(O)CCCC(=O)Nc1ccc(/C=C/c2ccccc2)cc1 | 0.185807 |
VTLCSPTEDDWPGMFLLAAASFTDFIGPESATAWRTLVPTDGAVVVRDGSEVVGMALYMDLRLTVPGEVVLPTAGLSFVAVAPTHRRRGLLRAMCAELHRRIADSGYPVAALHASEGGIYGRFGYGPATTLHELTVDRRFARFHADAPGGGLGGSSVRLVRPTEHRGEFEAIYERWRQQVPGGLLRPQVLWDELLAEAKAAPGGDRESFALLHPDGYALYRVDRTDLKLARVSELRAVTADAHCALWRALIGLDSMERISIITHPQDPLPHLLTDTRLARTTWRQDGLWLRIMNVPAALEARGYAHEVGEFSTVLEVSDG... | O=c1[nH]c2ccc(cc2[nH]c1=O)S(=O)(=O)N(c1ccc2c(c1)cccc2)C | 0.048 | 7.318759 | CN(c1ccc2ccccc2c1)S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 | 0.521013 |
FACKTANGTAIPIGGGSANVYVNLAPVVNVGQNLVVDLSTQIFCHNDYPETITDYVTLQRGSAYGGVLSNFSGTVKYSGSSYPFPTTSETPRVVYNSRTDKPWPVALYLTPVSSAGGVAIKAGSLIAVLILRQTNNYNSDDFQFVWNIYANNDVVVPT | CCCCCCCO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O | 0.0073 | 8.136677 | CCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O | 1.045364 |
YDNREIVMKYIHYKLSQRGYEWDAEVVHLTLRQAVDDFSRRYRRDFAEMSSQLHLTPFTARGRFATVVEELFRDGVNWGRIVAFFEFGGVMCVESVNREMSPLVDNIALWMTEYLNRHLHTWIQDNGGWDAFVELYG | Oc1ccc(cc1)N(C(=O)c1cc(n2c1CCCC2)c1cc2OCOc2cc1C(=O)N1Cc2ccccc2C[C@H]1C[NH+]1CCOCC1)c1ccccc1 | 0.036 | 7.443697 | O=C(c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C[NH+]2CCOCC2)OCO3)n2c1CCCC2)N(c1ccccc1)c1ccc(O)cc1 | 0.601109 |
MGPVMLNVEGCELDAEEREILAHPLVGGLILFTRNYHDPEQLRELVRQIRAASRNHLVVAVDQEGGRVQRFREGFTRLPAAQSFFALHGLEEGGRLAQEAGWLMASEMIAMDIDISFAPVLDVGHISAAIGERSYHADPAKALAMATRFIDGMHDAGMKTTGKHFPGHGAVTHKETPCDPRPETDIRGKDMSVFRTLISENKLDAIMPAHVIYRAIDPRPASGSPYWLKTVLRQELGFDGVIFSDDLSMGSYAERAQASLDAGCDMILVCNNRKGAVSVLDNLSPIKAERVTRLYHKGSFSRRELMDSARWKTASAQLNQ... | CCCC(=O)N[C@H]1C[NH2+][C@@H]([C@H]([C@@H]1O)O)CO | 23.200001 | 4.634512 | CCCC(=O)N[C@H]1C[NH2+][C@H](CO)[C@@H](O)[C@@H]1O | -1.1998 |
PQITLWKRPIVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIVGIGGFVKVRQYDQIPIEICGHKAIGTVLVGPTPANIIGRNLLTQIGCTLNF | CC(CN(S(=O)(=O)c1ccc(cc1)N)C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@@H]2[C@H]1CCO2)O)C | 0.000026 | 10.585027 | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1 | 2.614949 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O=C(N[C@H](C(=O)N[C@H]([C@H](C[C@H]([C@@H]1N=CC(=N1)C(=O)C(C)C)Cc1ccccc1)O)Cc1ccccc1)C(C)C)OCc1ccccc1 | 0.0006 | 9.221848 | CC(C)C(=O)C1=N[C@H]([C@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)N=C1 | 1.741044 |
KVTMNDFDYLKLLGKGTFGKVILVREKATGRYYAMKILRKEVIIAKDEVAHTVTESRVLQNTRHPFLTALKYAFQTHDRLCFVMEYANGGELFFHLSRERVFTEERARFYGAEIVSALEYLHSRDVVYRDIKLENLMLDKDGHIKITDFGLCKEGISDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHERLFELILMEEIRFPRTLSPEAKSLLAGLLKKDPKQRLGGGPSDAKEVMEHRFFLSINWQDVVQKKLLPPFKPQVTSEVDTRYFDDEFTAQSITITPPDQRTHFPQFDYS... | CCn1c(nc2c1c(OC[C@H]1CCC[NH2+]C1)cnc2C#CC(O)(C)C)c1nonc1N | 0.004 | 8.39794 | CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@H]3CCC[NH2+]C3)c21 | 1.212854 |
QPIFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKWAKALPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDLVFNEYRMHKSRMYSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPVDGLKNQKFFDELRMNYIKELDRIIACKRKNPTSCSRRFYQLTKLLDSVQPIARELHQFTFDLLIKSHMVSVDFPEMMAEIISVQVPKILSGKVKPIYFHT | N#Cc1ccc(c(c1Cl)C)/N=C/1\O[C@H]([C@H]2N1CC[C@@H]2O)C(F)(F)F | 0.0003 | 9.522879 | Cc1c(/N=C2\O[C@@H](C(F)(F)F)[C@@H]3[C@@H](O)CCN23)ccc(C#N)c1Cl | 1.934028 |
Subsets and Splits
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