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 |
|---|---|---|---|---|---|
IVGGKVCPKGECPWQVLLLVNGAQLCGGTLINTIWVVSAAHCFDKIKNWRNLIAVLGEHDLSEHDGDEQSRRVAQVIIPSTYVPGTTNHDIALLRLHQPVVLTDHVVPLCLPERTFSERTLAFVRFSLVSGWGQLLDRGATALELMVLNVPRLMTQDCLQQSRKVGDSPNITEYMFCAGYSDGSKDSCKGDSGGPHATHYRGTWYLTGIVSWGQGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLRAPFP | OC(=O)C[C@H](c1cc(C2=NC3=CC=C(CC3=N2)C(=N)N)c(c(c1)c1cc(CNC(=O)N)ccc1O)O)C(=O)O | 0.002 | 8.69897 | N=C(N)C1=CC=C2N=C(c3cc([C@@H](CC(=O)O)C(=O)O)cc(-c4cc(CNC(N)=O)ccc4O)c3O)N=C2C1 | 1.405838 |
TSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWI | c1ccc2c(n1)cc(cc2)OCc1ccc2c(n1)cccc2 | 1.1 | 5.958607 | c1cnc2cc(OCc3ccc4ccccc4n3)ccc2c1 | -0.350951 |
LESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLHS | Cc1cncc(n1)c1ncc2c(c1)n(nc2)c1cccc(n1)[C@H]1C[NH2+]CCC1(F)F | 0.00007 | 10.154902 | Cc1cncc(-c2cc3c(cn2)cnn3-c2cccc([C@H]3C[NH2+]CCC3(F)F)n2)n1 | 2.339205 |
GPVPSRARVYTDVNTHRPSEYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVAAAKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEHPYFYTVVK | Cc1ccc(c(c1)C(=O)O)O | 58 | 4.236572 | Cc1ccc(O)c(C(=O)O)c1 | -1.454911 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | [NH3+]CCc1ccccc1 | 5,320 | 2.274088 | [NH3+]CCc1ccccc1 | -2.713018 |
KIEEGKLVIWINGDKGYNGLAEVGKKFEQDTGIKVTVEHPDKLEEKFPQVAATGDGPDIIFWAHDRFGGYAQSGLLAEVTPDKAFQDKLYPFTWDAVRYNGKLIAYPIAVEALSLIYNKDLVPNPPKTWEEIPALDKELKVKGKSAIMFNLQEPYFTWPLIAADGGYAFKFENGKYDVKDVGVDNAGAKAGLTFLIDMIKNKNMSADTDYSIAEAAFNKGETAMTINGPWAWSNIDKSKVNYGVTLLPTFKGKPSKPFVGVLSAGINAASPNKELAKEFLENYLLTDQGLEAVNKDKPLGAVALKSFQEQLAKDPRIAATMDNAQKGEIMPNIPQMSAFWYAVRTAVINAASGRQTVDAALKDAQSRITK | 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[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)[NH2+][C@H]1C=C(CO)[C@H]([C@@H]([C@H]1O)O)O)O)O | 2.9 | 5.537602 | C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1[NH2+][C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O | -0.620849 |
KTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTTDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKWWYDKGEC | OC(=O)[C@H](Cc1c(C)o[nH]c1=O)[NH3+] | 12.8 | 4.89279 | Cc1o[nH]c(=O)c1C[C@H]([NH3+])C(=O)O | -1.034224 |
KCMEALGMESGEIHSDQITASSQYSTNWSAERSRLNYPENGWTPGEDSYREWIQVDLGLLRFVTAVGTQGAISKETKKKYYVKTYKIDVSSNGEDWITIKEGNKPVLFQGNTNPTDVVVAVFPKPLITRFVRIKPATWETGISMRFEVYGCKIT | NC(=N)NCCCC[C@@H](C(=O)O)[NH3+] | 637 | 3.195861 | N=C(N)NCCCC[C@H]([NH3+])C(=O)O | -2.12209 |
AMITGGELVVRTLIKAGVEHLFGLHGSHIDTIFQACLDHDVPIIDTRHEAAAGHAAEGYARAGAKLGVALVTAGGGFTNAVTPIANAWLDRTPVLFLTGSGALRDDETNTLQAGIDQVAMAAPITKWAHRVMATEHIPRLVMQAIRAALSAPRGPVLLDLPWDILMNQIDEDSVIIPDLVLSAHGARPDPADLDQALALLRKAERPVIVLGSEASRTARKTALSAFVAATGVPVFADYEGLSMLSGLPDAMRGGLVQNLYSFAKADAAPDLVLMLGARFGLNTGHGSGQLIPHSAQVIQVDPDACELGRLQGIALGIVADVGGTIEALAQATAQDAAWPDRGDWCAKVTDLAQERYASIAAKSSSEHALHPFHASQVIAKHVDAGVTVVADGALTYLWLSEVMSRVKPGGFLCHGYLGSMGVGFGTALGAQVADLEAGRRTILVTGDGSVGYSIGEFDTLVRKQLPLIVIIMNNQSWGATLHFQQLAVGPNRVTGTRLENGSYHGVAAAFGADGYHVDSVESFSAALAQALAHNRPACINVAVALDPIPPEELI | CO[P@](=O)([C@]([C@H]1S[C@H]([C@@H]([N@@H+]1CC1=CN[C@@H]([NH2+][C@@H]1[NH3+])C)C)CCO[P@@](=O)(OP(=O)(O)O)O)(C1CCCCC1)O)O | 130 | 3.886057 | CO[P@@](=O)(O)[C@@](O)(C1CCCCC1)[C@H]1S[C@@H](CCO[P@](=O)(O)OP(=O)(O)O)[C@H](C)[N@@H+]1CC1=CN[C@H](C)[NH2+][C@@H]1[NH3+] | -1.679619 |
HGKQFTLYTHNSGPNGWKVAIVLEELGLSYEPVFLDLMKGEHKAPEYLKINPNGRVPALIDHKNNNYTVWESNAVTQYLVDKYDNDRKISVAPGTNEYYTQLQWLYFQASGQGPYYGQAAWFSVYHPEKIPSAIERYRNEIKRVLGVLESTLSKQEWLVGNKATVADFSFLTWNDIAANLLLENFRFEEEFPATAKWNKKLLERPAIAKVWEEKAKAAA | O=C(N[C@H](C(=O)NCC(=O)O)CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+])CC[C@@H](C(=O)O)[NH3+] | 0.53 | 6.275724 | [NH3+][C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O | -0.147654 |
EVLFEAKVGDITLKLAQGDITQYPAKAIVNAANKRLEHGGGVAYAIAKACAGDAGLYTEISKKAMREQFGRDYIDHGEVVVTPAMNLEERGIKYVFHTVGPICSGMWSEELKEKLYKAFLGPLEKAEEMGVESIAFPAVSAGIYGCDLEKVVETFLEAVKNFKGSAVKEVALVIYDRKSAEVALKVFERSL | O[C@@H]1[C@@H](CO[P@@](=O)(O[P@](=O)(OC[C@H]2O[C@@H]([C@@H]([C@@H]2O)O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | 0.13 | 6.886056 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O | 0.243617 |
VKKFPEGFLWGVATASYQIEGSPLADGAGMSIWHTFSHTPGNVKNGDTGDVACDHYNRWKEDIEIIEKLGVKAYRFSISWPRILPEGTGRVNQKGLDFYNRIIDTLLEKGITPFVTIYHWDLPFALQLKGGWANREIADWFAEYSRVLFENFGDRVKNWITLNEPWVVAIVGHLYGVHAPGMRDIYVAFRAVHNLLRAHARAVKVFRETVKDGKIGIVFNNGYFEPASEIRAVRFMHQFNNYPLFLNPIYRGDYPELVLEFAREYLPENYKDDMSEIQEKIDFVGLNYYSGHLVKFDPAKVSFVERDLPKTAMGWEIVPEGIYWILKKVKEEYNPPEVYITENGAAFDDVVSEDGRVHDQNRIDYLKAHIGQAWKAIQEGVPLKGYFVWSLLDNFEWAEGYSKRFGIVYVDYSTQKRIVKDSGYWYSNVVKNNGLE | OC[C@H]1[NH2+]C[C@@H]([C@H]([C@@H]1O)O)O | 12.9 | 4.88941 | OC[C@H]1[NH2+]C[C@H](O)[C@@H](O)[C@@H]1O | -1.036391 |
HLSDMLQQLHSVNASKPSERGLVRQEEAEDPACIPIFWVSKWVDYSDKYGLGYQLCDNSVGVLFNDSTRLILYNDGDSLQYIERDGTESYLTVSSHPNSLMKKITLLKYFRNYMSEHLLKAGANITPRERLPYLRTWFRTRSAIILHLSNGSVQINFFQDHTKLILCPLMAAVTYIDEKRDFRTYRLSLLEEYGCCKELASRLRYARTMVDKLLSSR | OC[C@@H](C(=O)N[C@@H]([C@H](OP(=O)(O)O)C)C(=O)N)NC(=O)[C@H](CC1=C[NH+](CN1CCCCCCCCc1ccccc1)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)C)CC(C)C | 0.003 | 8.522879 | CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=C[NH+](C)CN1CCCCCCCCc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O | 1.292949 |
VQLVESGGGLVQAGGSLRLSCAASRRSSRSWAMAWFRQAPGKEREFVAKISGDGRLTTYGDSVKGRFTISRDNAEYLVYLQMDSLKPEDTAVYYCAADDNYVTASWRSGPDYWGQGTQVTVSS | OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)N(Cc1cnc2c(n1)c(N)nc(n2)N)C | 0.004 | 8.39794 | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 | 1.212854 |
GSVIDPSELTFVQEIGSGGLVHLGYWLNKDKVAIKTISEEDFIEEAEVMMKLSHPKLVQLYGVCLEQAPICLVFEFMEHGCLSDYLRTQRGLFAAETLLGMCLDVCEGMAYLEEASVIHRDLAARNCLVGENQVIKVSDFPVKWASPEVFSFSRYSSKSDVWSFGVLMWEVFSEGKIPYENRSNSEVVEDISTGFRLYKPRLASTHVYQIMNHCWKERPEDRPAFSRLLRQLAAIAASG | CC[NH+](CCNC(=O)[C@H]1C(=NC(=C1C)/C=C/1\C(=O)Nc2c1cc(F)cc2)C)CC | 0.021 | 7.677781 | CC[NH+](CC)CCNC(=O)[C@H]1C(C)=NC(/C=C2\C(=O)Nc3ccc(F)cc32)=C1C | 0.751175 |
RPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPP | O=C(Nc1cc(nn1C)C(C)(C)C)Nc1ccc(cc1)Cl | 1.16 | 5.935542 | Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Cl)cc1 | -0.365738 |
EEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYETLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEK | CCc1cc(c(cc1O)O)[C@@H]1N=NC(=C1c1ccc2c(c1)OCO2)C(=O)O | 0.68 | 6.167491 | CCc1cc([C@@H]2N=NC(C(=O)O)=C2c2ccc3c(c2)OCO3)c(O)cc1O | -0.21704 |
KETAAAAFEAQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACANGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV | OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1ccc(=O)[nH]c1=O | 47.400002 | 4.324222 | O=c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)[nH]1 | -1.398721 |
STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGATTPTLGFASK | CC(C[C@@H]([C@H](CC(=O)N[C@H](C(=O)N[C@H]([C@H](CC(=O)O)O)CC(C)C)C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC(C)C)C | 0.0005 | 9.30103 | CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C | 1.791806 |
IIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLISPCWVISATHCFIDYPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIALLKIRSKEGRCAQPSRTIQTISLPSMYNDPQFGTSCEITGFGKENSTDYLYPEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGGPLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHTKE | O=C(N[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)NCc1ccc(cc1)NC(=N)N | 2.4 | 5.619789 | N=C(N)Nc1ccc(CNC(=O)N[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)cc1 | -0.56816 |
ANPLYQKHIISINDLSRDDLNLVLATAAKLKANPQPELLKHKVIASCFFEASTRTRLSFETSMHRLGASVVGFSDSANTSLGKKGETLADTISVISTYVDAIVMRHPQEGAARLATEFSGNVPVLNAGDGSNQHPTQTLLDLFTIQETQGRLDNLHVAMVGDLKYGRTVHSLTQALAKFDGNRFYFIAPDALAMPQYILDMLDEKGIAWSLHSSIEEVMAEVDILYMTRVQKERLDPSEYANVKAQFVLRASDLHNAKANMKVLHPLPRVDEIATDVDKTPHAWYFQQAGNGIFARQALLALVLNRDLVL | O=C(CP(=O)(O)O)Nc1cc(NC(=O)CP(=O)(O)O)cc(c1)C(=O)O | 250 | 3.60206 | O=C(CP(=O)(O)O)Nc1cc(NC(=O)CP(=O)(O)O)cc(C(=O)O)c1 | -1.861684 |
AALTRNPQFQKLQQWHREHGSELNLRHLFDTDKERFNHFSLTLNTNHGHILLDYSKNLVTEEVMHMLLDLAKSRGVEAARESMFNGEKINSTEDRAVLHVALRNRSNTPIVVDGKDVMPEVNKVLDKMKAFCQRVRSGDWKGYTGKTITDVINIGIGGSDLGPLMVTEALKPYSSGGPRVWFVSNIDGTHIAKTLACLNPESSLFIIASKTFTTQETITNAKTAKDWFLLSAKDPSTVAKHFVALSTNTAKVKEFGIDPQNMFEFWDWVGGRYSLWSAIGLSIALHVGFDNFEQLLSGAHWMDQHFRTTPLEKNAPVLLAMLGIWYINCFGCETQAVLPYDQYLHRFAAYFQQGDMESNGKYITKSGARVDHQTGPIVWGEPGTNGQHAFYQLIHQGTKMIPCDFLIPVQTQHPIRKGLHHKILLANFLAQTEALMKGKSTEEARKELQAAGKSPEDLMKLLPHKVFEGNRPTNSIVFTKLTPFILGALIAMYEHKIFVQGVVWDINSFDQWGVELGKQLAKKIEPELDGSSPVTSHDSSTNGLINFIKQQREAKI | O=NC(=O)[C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O | 0.2 | 6.69897 | O=NC(=O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O | 0.12368 |
PQFSLWKRPVVTAYIEGQPVEVLLDTGADDSIVAGIELGNNYSPKIVGGIGGFINTKEYKNVEIEVLNKKVRATIMTGDTPINIFGRNILTALGMSLNL | CC(CN(S(=O)(=O)c1ccc(cc1)N)C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)O)C | 0.00324 | 8.489455 | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 | 1.271522 |
MGVIVELIDHTSAIAAAKDRADLVERLRAAKARISDPQIRVVIAGQLKQGKSQLLNSLLNIPVARVGDDESTVLATVVSYGEQASARLVVARPDGAEPELIEIPPSEVTTDLRRAPQASGRQVLRVEVTAPSPLLKGGLAFVDTPGVGGHGQPHLSATLGLLPDADAMLMISDTSQEFTEPEMKFIRQALEICPVAAIVATKTDLYPHWRQIVDANIAHLQRAGLNVPVIPASSVLRSHAISLNDKELNEESNFPAIVKFLSEHVLSRQNDRIRDQIVDEIRSAAEHLLLAVESELSSFNDPGERERLTAELERRKQEAQDALQQTALWQQVLSDGIADLTADVDHDLRHRFRIIAAHTEKVIDGCDPTLHWAEIGAELEDAVATAVGDNFVWAYQRAEALAAEVARTFTEAGLDAVQMPQIDYGGVLMFGMLTSFAGLGMFNPLSLGAGFVLGRKAYKEDMENRMLRVRNEAKANVRKFVDDVAFVVGKESRDRLKGIQRQLRDHYREIANQTTRSLNESLQAAIAAAKVEEAERNTRVKELERQQNILKQVVDHAAKLA | O[C@@H]1[C@@H](CO[P@@](=O)(O[P@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=N)[nH]c2=O | 0.74 | 6.130768 | N=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 | -0.240582 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | COc1cc2[C@H]3CC[C@]4([C@H]([C@@H]3CCc2cc1OS(=O)(=O)N)CC[C@@H]4O)C | 5.34 | 5.272459 | COc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 | -0.790826 |
GPVIRVAGDSTAVGEGGRWMKEMVEAWGKKTGTRVEYIDSPADTNDRLALYQQYWAARSPDVDVYMIDVIWPGIVAPHALDLKPYLTEAELKEFFPRIVQNNTIRGKLTSLPFFTDAGILYYRKDLLEKYGYTSPPRTWNELEQMAERVMEGERRAGNRDFWGFVFQGKPYEGLTCDALEWIYSHGGGRIVEPDGTISVNNGRAALALNRAHGWVGRIAPQGVTSYAEEEARNVWQQGNSLFMRNWPYAYALGQAEGSPIRGKFGVTVLPKASADAPNAATLGGWQLMVSAYSRYPKEAVDLVKYLASYEVQKDNAVRLSRLPTRPALYTDRDVLARNPWFRDLLPVFQNAVSRPSDVAGARYNQVSEAIWTEVHSVLTGRKKGEQAVRDLEARIRRILRHHHH | OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O | 31.5 | 4.501689 | OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | -1.28495 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMITGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNMLTQIGCTLNF | NC(=O)C[C@@H](C(=O)N[C@H]([C@@H](C[N@@H+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O)C[C@H]1CCCC=C1)NC(=O)C1=CCc2c(N1)cccc2 | 125 | 3.90309 | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[N@H+]1C[C@@H](O)[C@H](C[C@@H]1C=CCCC1)NC(=O)[C@H](CC(N)=O)NC(=O)C1=CCc2ccccc2N1 | -1.6687 |
RTDLLNVCMDAKHHKTKPGPEDKLHDQCSPWKKNACCTASTSQELHKDTSRLYNFNWDHCGKMEPACKRHFIQDTCLYECSPNLGPWIQQVNQSWRKERFLDVPLCKEDCQRWWEDCHTSHTCKSNWHRGWDWTSGVNKCPAGALCRTFESYFPTPAALCEGLWSHSYKVSNYSRGSGRCIQMWFDSAQGNPNEEVARFYAAAMH | OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(N)nc(n2)N | 0.144 | 6.841638 | Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1 | 0.215141 |
AAPGKPTIAWGNTKFAIVEVDQAATAYNNLVKVKNAADVSVSWNLWNGDTGTTAKILLNGKEAWSGPSTGSSGTANFKVNKGGRYQMQVALCNADGCTASDATEIVVADTDGSHLAPLKEPLLEKNKPYKQNSGKVVGSYFVEWGVYGRNFTVDKIPAQNLTHLLYGFIPICGGNGINDSLKEIEGSFQALQRSCQGREDFKVSIHDPFAALQKAQKGVTAWDDPYKGNFGQLMALKQAHPDLKILPSIGGWTLSDPFFFMGDKVKRDRFVGSVKEFLQTWKFFDGVDIDWEFPGGKGANPNLGSPQDGETYVLLMKELRAMLDQLSAETGRKYELTSAISAGKDKIDKVAYNVAQNSMDHIFLMSYDFYGAFDLKNLGHQTALNAPAWKPDTAYTTVNGVNALLTQGVKPGKIVVGTAMYGRGWTGVNGYQNNIPFTGTATGPVKGTWENGIVDYRQIASQFMSGEWQYTYDATAEAPYVFKPSTGDLITFDDARSVQAKGKYVLDKQLGGLFSWEIDADNGDILNSMNASLGNSAG | OC[C@H]1O[C@@H]2SC(=N[C@@H]2[C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)C | 25 | 4.60206 | CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](CO)O[C@@H]3SC(C)=N[C@@H]3[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O | -1.220605 |
PQFSLWKRPVVTAYIEGQPVEVLLDTGADDSIVAGIELGNNYSPKIVGGIGGFINTLEYKNVEIEVLNKKVRATIMTGDTPINIFGRNILTALGMSLNL | CC[C@H](c1c(=O)oc2c(c1O)CCCCCC2)c1ccccc1 | 0.075 | 7.124939 | CC[C@@H](c1ccccc1)c1c(O)c2c(oc1=O)CCCCCC2 | 0.396759 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFG | CN1CC=C(C=C1)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)[NH3+] | 22.5 | 4.647818 | CN1C=CC(CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([NH3+])Cc2ccccc2)=CC1 | -1.191271 |
RRALRLGVNGLPNSLEPVNAISNVGPRIVNQIFDTLIARDFFAKGAPGNAIDLVPALAESWERIDEKSVRFKLRQKVMFHDGVELTADDVAYTFSSERLWGPEAIKKIPLGKSYSLDFDEPVVEDKYTVTLRTKTPSYLIETFVASWMSRIVPKEYYKKLGAVDFGNKPVGTGPYKFVEFVAGDRVVLEANDAYWGPKPTASKITYQIVAEPATRVAGLISGEYDIITTLTPDDIQLINSYPDLETRGTLIENFHMFTFNMNQEVFKDKKLRRALALAVNRPIMVEALWKKQASIPAGFNFPNYGETFDPKRKAMEYNVEEAKRLVKESGYDGTPITYHTMGNYYANAMPALMMMIEMWKQIGVNVVMKTYAPGSFPPDNQTWMRNWSNGQWMTDAYATIVPEFGPNGQVQKRWGWKAPAEFNELCQKVTVLPNGKERFDAYNRMRDIFEEEAPAVILYQPYDVYAARKDVHWKPVSFEMMEFRNNLSFG | O[C@@H]1OC[C@@H]([C@@H]([C@H]1OP(=O)(O)O)O)O | 1.33 | 5.876148 | O=P(O)(O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1O | -0.403814 |
MKFTVEREHLLKPLQQVSGPLGPILGNLLLQVADGTLSLTGTDLEMEMVARVALVQPHEPGATTVPARKFFDICRGLPEGAEIAVQLEGERMLVRSGRSRFSLSTLPAADFPNLDDWQSEVEFTLPQATMKRLIEATQFSMAHQDVRYYLNGMLFETEGEELRTVATDGHRLAVCSMPIGQSLPSHSVIVPRKGVIELMRMLDGGDNPLRVQIGSNNIRAHVGDFIFTSKLVDGRFPDYRRVLPKNPDKHLEAGCDLLKQAFARAAILSNEKFRGVRLYVSENQLKITANNPEQEEAEEILDVTYSGAEMEIGFNVSYVLDVLNALKCENVRMMLTDSVSSVQIEDAASQSAAYVVMPMRL | NC(=O)Cn1c2C[C@@H](CCc2c2c1ccc(c2)Cl)C(=O)O | 204 | 3.69037 | NC(=O)Cn1c2c(c3cc(Cl)ccc31)CC[C@@H](C(=O)O)C2 | -1.80507 |
GSARLKGITLRIGVIESVPFTIVANVNTTKLTGYVLDLIEYLRDKMGFVADVQLAPPNTSYTGLVLALANGDYDIAIGDITVTSARREIVAFSNSISDNSMRILMRKGTLIDGMDDLKNGKIPYNRIGIRIGTAGEDYYLREISGGSRNFYPLKSRQEMYDSLLAGIIDVSFMDIGTAEYVTNNIYCNLTLVGEDFDKSTFGIVTPKEWLYAKDLDVNILSLRETGILDNLKKKWFQTKACP | C[C@H]([NH3+])C(=O)O | 9.27 | 5.03292 | C[C@H]([NH3+])C(=O)O | -0.944389 |
GVVEEAHNVKVIGSGEATIVLGHGFGTDQSVWKHLVPHLVDDYRVVLYDNMGAGTTNPDYFDFDRYSNLEGYSFDLIAILEDLKIESCIFVGHSVSAMIGVLASLNRPDLFSKIVMISASPRYVNDVDYQGGFEQEDLNQLFEAIRSNYKAWCLGFAPLAVGGDMDSIAVQEFSRTLFNMRPDIALSVGQTIFQSDMRQILPFVTVPCHILQSVKDLAVPVVVSEYLHANLGCESVVEVIPSDGHLPQLSSPDSVIPVILRHIRNDI | O=C1OC2=C([C@H]1C)C=COC2 | 9.05 | 5.043352 | C[C@H]1C(=O)OC2=C1C=COC2 | -0.937702 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFG | [NH3+][C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cnccc1Cl)Cc1ccccc1 | 2.6 | 5.585027 | [NH3+][C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cnccc1Cl | -0.590446 |
EVQLQESGPSLVKPSQTLSLTCSVTGDSVTSGYWSWIRQFPGNKLDYMGYISYRGSTYYNPSLKSRISITRDTSKNQVYLQLKSVSSEDTATYYCSYFDSDDYAMEYWGQGTSVTVS | C[C@@H](Cc1ccccc1)[NH3+] | 20.700001 | 4.68403 | C[C@H]([NH3+])Cc1ccccc1 | -1.168056 |
KWTYFGPDGENSWSKKYPSCGGLLQSPIDLHSDILQYDASLTPLEFQGYNLSANKQFLLTNNGHSVKLNLPSDMHIQGLQSRYSATQLHLHWGNPNDPHGSEHTVSGQHFAAELHIVHYNSDLYPDASTASNKSEGLAVLAVLIEMGSFNPSYDKIFSHLQHVKYKGQEAFVPGFNIEELLPERTAEYYRYRGSLTTPPCNPTVLWTVFRNPVQISQEQLLALETALYCTHMDDPSPREMINNFRQVQKFDERLVYTSFS | OCCS(=O)(=O)c1c(N[C@@H]([C@H](c2ccccc2)O)c2ccccc2)c(F)c(c(c1F)F)S(=O)(=O)N | 0.048 | 7.318759 | NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(N[C@H](c2ccccc2)[C@@H](O)c2ccccc2)c1F | 0.521013 |
MSGRVGDLSPRQKEALAKFRENVQDVLPALPNPDDYFLLRWLRARSFDLQKSEAMLRKHVEFRKQKDIDNIISWQPPEVIQQYLSGGMCGYDLDGCPVWYDIIGPLDAKGLLFSASKQDLLRTKMRECELLLQECAHQTTKLGRKVETITIIYDCEGLGLKHLWKPAVEAYGEFLCMFEENYPETLKRLFVVKAPKLFPVAYNLIKPFLSEDTRKKIMVLGANWKEVLLKHISPDQVPVEYGGTMTDPDGNPKCKSKINYGGDIPRKYYVRDQV | C[C@H](CCC[C@@H](CCCC(C)C)C)CCCC[C@H](CCC[C@H](CC[C@@H]1OC1(C)C)C)C | 5.44 | 5.264401 | CC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC[C@@H](C)CCC[C@@H](C)CC[C@@H]1OC1(C)C | -0.795992 |
AKKILVTCALPYANGSIHLGHMLEHIQADVWVRYQRMRGHEVNFICADDAHGTPIMLKAQQLGITPEQMIGEMSQEHQTDFAGFNISYDNYHSTHSEENRQLSELIYSRLKENGFIKNRTISQLYDPEKGMFLPDRFVKGTCPKCKSPDQYGDNCEVCGATYSPTELIEPKSVVSGATPVMRDSEHFFFDLPSFSEMLQAWTRSGALQEQVANKMQEWFESGLQQWDISRDAPYFGFEIPNAPGKYFYVWLDAPIGYMGSFKNLCDKRGDSVSFDEYWKKDSTAELYHFIGKDIVYFHSLFWPAMLEGSNFRKPSNLFVHGYVTVNGAKMSKSRGTFIKASTWLNHFDADSLRYYYTAKLSSRIDDIDLNLEDFVQRVNADIVNKVVNLASRNAGFINKRFDGVLASELADPQLYKTFTDAAEVIGEAWESREFGKAVREIMALADLANRYVDEQAPWVVAKQEGRDADLQAICSMGINLFRVLMTYLKPVLPKLTERAEAFLNTELTWDGIQQPLLGHKVNPFKALYNRIDMRQVEALVEASKEEV | CSCC[C@@H](P(=O)(O)O)[NH3+] | 1,900 | 2.721246 | CSCC[C@H]([NH3+])P(=O)(O)O | -2.426355 |
NPFDLLLLPTWIVPVEPAGVVLRDHALGIRDGQIALVAPREQAMRHGATEIRELPGMLLAPGLVNAHGHSAMSLFRGLADDLPLMTWLQDHIWPAEGQWVSEDFIRDGTELAIAEQVKGGITCFSDMYFYPQAICGVVHDSGVRAQVAIPVLDFPIPGARDSAEAIRQGMALFDDLKHHPRIRIAFGPHAPYTVSDDKLEQILVLTEELDASIQMHVHETAFEVEQAMERNGERPLARLHRLGLLGPRFQAVHMTQVDNDDLAMLVETNSSVIHCPESNLKLASGFCPVEKLWQAGVNVAIGTDGAASNNDLDLLGETRTAALLAKAVYGQATALDAHRALRMATLNGARALGLERLIGSLEAGKAADLVAFDLSGLAQQPVYDPVSQLIYASGRDCVRHVWVGGRQLLDDGRLLRHDEQRLIARAREWGAKIAA | CSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1N=CNC[C@H]2O | 0.000005 | 11.318759 | CSC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3O)[C@H](O)[C@@H]1O | 3.085329 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | NC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)NC(=O)[C@@H](C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O)Cc1ccccc1 | 0.02 | 7.69897 | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O | 0.764759 |
PQITLWQRPFVTVKIAGQLMEALLDTGADDTILEEMSLPGRWTPKVVGGIGGFMKVRQYDQILVEICGHKVIGTVLVGPTPANIIGRNLLTQIGCTLNF | CCOP(=O)(COc1ccc(cc1)C[C@@H]([C@@H](CN(S(=O)(=O)c1ccc(cc1)OC)CC(C)C)O)NC(=O)O[C@H]1CO[C@@H]2[C@H]1CCO2)OCC | 0.000063 | 10.20066 | CCOP(=O)(COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)cc1)OCC | 2.368539 |
KWTYFGPDGENSWSKKYPSCGGLLQSPIDLHSDILQYDASLTPLEFQGYNLSANKQFLLTNNGHSVKLNLPSDMHIQGLQSRYSATQLHLHWGNPNDPHGSEHTVSGQHFAAELHIVHYNSDLYPDASTASNKSEGLAVLAVLIEMGSFNPSYDKIFSHLQHVKYKGQEAFVPGFNIEELLPERTAEYYRYRGSLTTPPCNPTVLWTVFRNPVQISQEQLLALETALYCTHMDDPSPREMINNFRQVQKFDERLVYTSFSQ | OCCS(=O)(=O)c1c(NCc2ccccc2)c(F)c(c(c1F)F)S(=O)(=O)N | 0.016 | 7.79588 | NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(NCc2ccccc2)c1F | 0.826886 |
GVQVETISPGDGRTFPKRGQTCVVHYTGMLEDGKKFDSSRDRNKPFKFMLGKQEVIRGWEEGVAQMSVGQRAKLTISPDYAYGATGHPGIIPPHATLVFDVELLKLE | CC(=O)CCO | 500 | 3.30103 | CC(=O)CCO | -2.054668 |
PQFSLWKRPVVTAYIEGQPVEVLLDTGADDSIVAGIELGNNYSPKIVGGIGGFINTKEYKNVEIEVLNKKVRATIMTGDTPINIFGRNILTALGMSLNL | CC(=O)N[C@H](C(=O)N[N@H+](C[C@@H]([C@@H](NC(=O)[C@H](C(C)C)NC(=O)C)Cc1ccccc1)O)CC1CCCCC1)C(C)C | 0.053 | 7.275724 | CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[N@H+](CC1CCCCC1)NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C | 0.493425 |
DYEIQRERIELGRCIGEGQFGDVHQGIYMSNPALAVAIKTCKNCTSDSVREKFLQEALTMRQFDHPHIVKLIGVITENPVWIIMELCTLGELRSFLQVRKYSLDLASLILYAYQLSTALAYLESKRFVHRDIAARNVLVSSNDCVKLGDFGLSRYMEDSTYYKASKGKLPIKWMAPESINFRRFTSASDVWMFGVCMWEILMHGVKPFQGVKNNDVIGRIENGERLPMPPNCPPTLYSLMTKCWAYDPSRRPRFTELKAQLSTILEEEKAQ | N#Cc1cnc2c(c1NCc1cccnc1N(S(=O)(=O)C)C)CC(=N2)c1ccccc1 | 0.044 | 7.356547 | CN(c1ncccc1CNc1c(C#N)cnc2c1CC(c1ccccc1)=N2)S(C)(=O)=O | 0.545239 |
PQFPGASAEFIDKLEFIQPNVISGIPIYRVMDRQGQIINPSEDPHLPKEKVLKLYKSMTLLNTMDRILYESQRQGRISFYMTNYGEEGTHVGSAAALDNTDLVFGQYREAGVLMYRDYPLELFMAQCYGNISDLGKGRQMPVHYGCKERHFVTISSPLATQIPQAVGAAYAAKRANANRVVICYFGEGAASEGDAHAGFNFAATLECPIIFFCRNNGYAISTPTSEQYRGDGIAARGPGYGIMSIRVDGNDVFAVYNATKEARRRAVAENQPFLIEAMTYAIDHPISRLRHYLLSQGWWDEEQEKAWRKQSRRKVMEAFEQAERKPKPNPNLLFSDVYQEMPAQLRKQQESLARHLQTYGEHYPLDHFDK | Cc1ncc(c(n1)N)C[NH+]1CSC(=C1C)CCO[P@@](=O)(OP(=O)(O)O)O | 104.800003 | 3.979639 | CC1=C(CCO[P@](=O)(O)OP(=O)(O)O)SC[NH+]1Cc1cnc(C)nc1N | -1.619626 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | [NH3+]Cc1cccc(c1)n1cccn1 | 400 | 3.39794 | [NH3+]Cc1cccc(-n2cccn2)c1 | -1.992541 |
AELDDLTEKIRKAHQETFPSLCQLGKYTTNSSADHRVRLDLGLWDKFSELATKCIIKIVEFAKRLPGFTGLTIADQITLLKAACLDILILRICTRYTPEQDTMTFSDGLTLNRTQMHNAGFGPLTDLVFTFANQLLPLEMDDTETGLLSAICLICGDRQDLEEPTKVDKLQEPLLEALKIYIRKRRPHMFPKILMKITDLRSISAKGAERVITLKMEIPGSMPPLIQEMLEN | C/C(=C\c1ccc(cc1)C(=O)O)/c1ccc2c(c1)C(C)(C)CCC2(C)C | 0.002 | 8.69897 | C/C(=C\c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C | 1.405838 |
QNGYTYEDYQDTAKWLLSHTEQRPQVAVICGSGLGGLVNKLTQAQTFDYSEIPNFPESTVPGHAGRLVFGILNGRACVMMQGRFHMYEGYPFWKVTFPVRVFRLLGVETLVVTNAAGGLNPNFEVGDIMLIRDHINLPGFSGENPLRGPNEERFGVRFPAMSDAYDRDMRQKAHSTWKQMGEQRELQEGTYVMLGGPNFETVAECRLLRNLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYESQGKANHEEVLEAGKQAAQKLEQFVSLLM | OC[C@H]1[NH2+][C@H]([C@@H]([C@@H]1O)O)C1=CN=C2[C@H]1N=C(N)NC2=O | 0.00003 | 10.522879 | NC1=N[C@H]2C([C@@H]3[NH2+][C@H](CO)[C@@H](O)[C@H]3O)=CN=C2C(=O)N1 | 2.575107 |
AMGAPKPPQEPDMNNLPENPIPQHQAKFVLNTIKAVKRNREAVPFLHPVDTVKLNVPFYYNYIPRPMDLSTIERKINLKAYEDVSQVVDDFNLMVKNCKKFNGEAAGISKMATNIQAQFEKLMVKVPPK | O=C([C@@H]1CCCO1)Nc1ccc2c(c1)Sc1ccccc1C(=O)N2C | 4.8 | 5.318759 | CN1C(=O)c2ccccc2Sc2cc(NC(=O)[C@@H]3CCCO3)ccc21 | -0.761144 |
TVLAEKQELVRHIKDEPASLDPAKAVGLPEIQVIRDLFEGLVNQNEKGEIVPGVATQWKSNDNRIWTFTLRDNAKWADGTPVTAQDFVYSWQRLVDPKTLSPFAWFAALAGINNAQAIIDGKATPDQLGVTAVDAHTLKIQLDKPLPWFVNLTANFAFFPVQKANVESGKEWTKPGNLIGNGAYVLKERVVNEKLVVVPNTHYWDNAKTVLQKVTFLPINQESAATKRYLAGDIDITESFPKNMYQKLLKDIPGQVYTPPQLGTYYYAFNTQKGPTADQRVRLALSMTIDRRLMTEKVLGTGEKPAWHFTPDVTAGFTPEPSPFEQMSQEELNAQAKTLLSAAGYGPQKPLKLTLLYNTSENHQKIAIAVASMWKKNLGVDVKLQNQEWKTYIDSRNTGNFDVIRASWVGDYNEPSTFLTLLTSTHSGNISRFNNPAYDKVLAQASTENTVKARNADYNAAEKILMEQAPIAPIYQYTNGRLIKPWLKGYPINNPEDVAYSRTMYIVKH | O=C(N[C@H](C(=O)O)CCC[C@H](C(=O)O)[NH3+])CC[C@H](C(=O)O)NC(=O)[C@@H]([NH3+])C | 0.3 | 6.522879 | C[C@H]([NH3+])C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)O)C(=O)O)C(=O)O | 0.010792 |
ERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPP | O=C(c1ccc(cc1)c1cc(ccc1C)C(=O)N[C@@H]1C=C1)NC[C@@H]1C=C1 | 0.012 | 7.920819 | Cc1ccc(C(=O)NC2C=C2)cc1-c1ccc(C(=O)NCC2C=C2)cc1 | 0.906981 |
MDVFLMIRRHKTTIFTDAKESSTVFELKRIVEGILKRPPDEQRLYKDDQLLDDGKTLGEGFTSQTARPQAPATVGLAFRADTFEALIEPFSSPPELPDVMK | O[C@@H]1C[C@H](N(C1)C(=O)c1cccc(c1C)N)C(=O)NCc1ccc(cc1)c1scnc1C | 0.67 | 6.173925 | Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)c2cccc(N)c2C)cc1 | -0.212915 |
ISNYINTIPVEEQPEYPGNLELERRIRSAIRWNAIMTVLRASKKDLELGGHMASFQSSATIYDVCFNHFFRARNEQDGGDLVYFQGHISPGVYARAFLEGRLTQEQLDNFRQEVHGNGLSSYPHPKLMPEFWQFPTVSMGLGPIGAIYQAKFLKYLEHRGLKDTSKQTVYAFLGDGEMDEPESKGAITIATREKLDNLVFVINCNLQRLDGPVTGNGKIINELEGIFEGAGWNVIKVMWGSRWDELLRKDTSGKLIQLMNETVDGDYQTFKSKDGAYVREHFFGKYPETAALVADWTDEQIWALNRGGHDPKKIYAAFKKAQETKGKATVILAHTIKGYGMGDAAMDGVRHIRDRFNVPVSDADIEKLPYITFPEGSEEHTYLHAQRQKLHGYLPSRQPNFTEKLELPSLQDFGALLEEQSKEISTTIAFVRALNVMLKNKSIKDRLVPIIADEARTFGMEGLFRQIGIYSPEDEKGQILQEGINELGAGCSWLAAATSYSTNNLPMIPFYIYYSMFGFQRIGDLCWAAGDQQARGFLIGGTSGRTTLNGEGLQHEDGHSHIQSLTIPNCISYDPAYAYEVAVIMHDGLERMYGEKQENVYYYITTLNENYHMPAMPEGAEEGIRKGIYKLETIEGSKGKVQLLGSGSILRHVREAAEILAKDYGVGSDVYSVTSFTELARDGQDCERWNMLHPLETPRVPYIAQVMNDAPAVASTDYMKLFAEQVRTYVPADDYRVLGTDGFGRSDSRENLRHHFEVDASYVVVAALGELAKRGEIDKKVVADAIAKFNIDADKVNPRLA | Cc1ncc(c(n1)N)C[NH+]1CSC(=C1C)CCO[P@](=O)(OP(=O)(O)O)O | 1.75 | 5.756962 | CC1=C(CCO[P@@](=O)(O)OP(=O)(O)O)SC[NH+]1Cc1cnc(C)nc1N | -0.480222 |
KKAGPVQVLIVKDDHSFELDETALNRILLSEAVRDKEVVAVSVAGAFRKGKSFLMDFMLRYMYNQESVDWVGDYNEPLTGFSWRGGSERETTGIQIWSEIFLINKPDGKKVAVLLMDTQGTFDSQSTLRDSATVFALSTMISSIQVYNLSQNVQEDDLQHLQLFTEYGRLAMEETFLKPFQSLIFLVRDWSFPYEFSYGADGGAKFLEKRLKVSGNQHEELQNVRKHIHSCFTNISCFLLPHPGLKVATNPNFDGKLKEIDDEFIKNLKILIPWLLSPESLDIKEINGNKITCRGLVEYFKAYIKIYQGEELPHPKSMLQATAEANNLAAVATAKDTYNKKMEEICGGDKPFLAPNDLQTKHLQLKEESVKLFRGVKKMGGEEFSRRYLQQLESEIDELYIQYIKHNDSKNIFHAAR | O[C@@H]1[C@@H](CO[P@@](=O)(O[P@](=O)(NP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=N)[nH]c2=O | 5.77 | 5.238824 | N=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 | -0.812389 |
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN | CCC[C@@H]([C@@H](C(=O)NCC(C)C)[NH2+]C[C@@H]1Cc2cccc(c2)CCCCc2cc(C(=O)N1)cc(c2)N(S(=O)(=O)C)CCC)O | 0.0064 | 8.19382 | CCC[C@H](O)[C@H]([NH2+]C[C@@H]1Cc2cccc(c2)CCCCc2cc(cc(N(CCC)S(C)(=O)=O)c2)C(=O)N1)C(=O)NCC(C)C | 1.081997 |
IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVGYGDSQRPICLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV | [NH3+]C[C@@H]1CC[C@H](CC1)C(=O)N[C@H](c1[nH]cc(n1)c1ccc(cc1)C(=O)N)Cc1ccccc1 | 0.03 | 7.522879 | NC(=O)c1ccc(-c2c[nH]c([C@H](Cc3ccccc3)NC(=O)[C@H]3CC[C@H](C[NH3+])CC3)n2)cc1 | 0.65187 |
PMVRVATNLPDKDVPANFEERLTDLLAESMNKPRNRIAIEVLAGQRITHGASRNPVAVIKVESIGALSADDNIRHTQKITQFCQDTLKLPKDKVIITYFDLQPIHVGFNGTTVAAA | OC(=O)c1cc(c(cc1NCc1ccco1)Cl)S(=O)(=O)N | 0.56 | 6.251812 | NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl | -0.162984 |
ASWQPSASIPNLLKRAAIMAEIRRFFADRGVLEVETPCMSQATVTDIHLVPFETRFVGPGHSQGMNLWLMTSPEYHMKRLLVAGCGPVFQLCRSFRNEEMGRYHNPEFTMLEWYRPHYDMYRLMNEVDDLLQQVLDCPAAESLSYQQAFLRYLEIDPLSADTLLQLLFTFGVEPNIGKEKPTFVYHFPASQASLAQISTEDHRVAERFEVYYKGIELANGFHELTDAREQQQRFEQDNRKRAARGLPQHPIDQNLIEALKVGMPDCSGVALGVDRLVMLALGAETLAEVIAFSVDRA | [NH3+]CCCC[C@@H](C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[NH3+] | 0.011 | 7.958607 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H]([NH3+])CCCC[NH3+])[C@@H](O)[C@H]1O | 0.931207 |
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL | CCn1cnc2c1nc(N[C@@H]1CCCC[C@@H]1[NH3+])nc2Nc1cccc(c1)Cl | 0.715 | 6.145694 | CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3CCCC[C@@H]3[NH3+])nc21 | -0.231014 |
IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVGYGDSQRPICLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV | O=C(N[C@H]([C@H]1N=C(C(=N1)Cl)c1ccc2c(c1)N=N[C@H]2N)Cc1ccccc1)NCc1cc(Cl)ccc1n1cnnn1 | 0.0015 | 8.823909 | N[C@@H]1N=Nc2cc(C3=N[C@H]([C@H](Cc4ccccc4)NC(=O)NCc4cc(Cl)ccc4-n4cnnn4)N=C3Cl)ccc21 | 1.485933 |
VVGGTEAQRNSWPSQISLQYRSGSSWAHTCGGTLIRQNWVMTAAHCVDRELTFRVVVGEHNLNQNNGTEQYVGVQKIVVHPYWNTDDVAAGYDIALLRLAQSVTLNSYVQLGVLPRAGTILANNSPCYITGWGLTRTNGQLAQTLQQAYLPTVDYAICSSSSYWGSTVKNSMVCAGGDGVRSGCQGDSGGPLHCLVNGQYAVHGVTSFVSRLGCNVTRKPTVFTRVSAYISWINNVIASN | C[C@@H](C(=O)Nc1ccc(cc1)C(F)(F)F)NC(=O)[C@H](C(C)C)NC(=O)C(F)(F)F | 0.14 | 6.853872 | CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)N[C@@H](C)C(=O)Nc1ccc(C(F)(F)F)cc1 | 0.222984 |
GLKAAQKTLFPLRSIDDVVRLFAAELGREEPDLVLLSLVLGFVEHFLAVNRVGLTYFPVADLSIIAALYARFTAQIRGAVDLSLYPREGGVSSRELVKKVSDVIWNSLSRSYFKDRAHIQSLFSFITGTKLDSSGVAFAVVGACQALGLRDVHLALSEDHAWVVFGPNGEQTAEVTWHGKGNEDRRGQTVNAGVAERSWLYLKGSYMRCDRKMEVAFMVCAINPSIDLHTDSLELLQLQQKLLWLLYDLGHLERYPMALGNLADLEELEPTPGRPDPLTLYHKGIASAKTYYRDEHIYPYMYLAGYHCRNRNVREALQAWADTATVIQDYNYCREDEEIYKEFFEVANDVIPNLLKEAASLLEAGSQGSALQDPECFAHLLRFYDGICKWEEGSPTPVLHVGWATFLVQSLGRFEGQVRQKVRIVSVPAPVLTFQSEKMKGMKELLVATKINSSAIKLQLTAQSQVQMK | N#Cc1ccc(cc1)OCCC[N@@H+]1CC[C@H](CC1)[C@](c1ccccc1)(C1CCCC1)O | 0.952 | 6.021363 | N#Cc1ccc(OCCC[NH+]2CCC([C@](O)(c3ccccc3)C3CCCC3)CC2)cc1 | -0.31072 |
CPLMVKVLDAVRGSPAINVAMHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNP | OC(=O)COc1cc(C)c(c(c1)C)Cc1ccc(c(c1)Cc1ccccc1)O | 1 | 6 | Cc1cc(OCC(=O)O)cc(C)c1Cc1ccc(O)c(Cc2ccccc2)c1 | -0.324415 |
KTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKWWYDKGEC | CC(S(=O)(=O)N[C@H]1COC[C@H]1Oc1ccc(cc1)c1ccc(s1)C#N)C | 0.17 | 6.769551 | CC(C)S(=O)(=O)N[C@H]1COC[C@H]1Oc1ccc(-c2ccc(C#N)s2)cc1 | 0.168928 |
EKLSPNPPKLTKQMNAIIDTVINYKDSSGRQLSEVFIQLPSRKELPEYYELIRKPVDFKKIKERIRNHKYRSLGDLEKDVMLLCHNAQTFNLEGSQIYEDSIVLQSVFKSARQKIAKEEE | O[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)C1(F)CC1)C(=O)NCc1ccc(cc1OCCOCCOCC[NH+]1CCN(CC1)c1cc(nnc1N)c1ccccc1O)c1scnc1C | 0.098 | 7.008774 | Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(OCCOCCOCC[NH+]2CCN(c3cc(-c4ccccc4O)nnc3N)CC2)c1 | 0.322289 |
MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV | O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1ccc(nc1=O)N | 160 | 3.79588 | Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)n1 | -1.73743 |
DHSELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKPWSGVWNASTYPNNCQQYVDEQFPGFSGSEMWNPNREMSEDCLYLNIWVPSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAFGFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGGASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRNLNCNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPTSLESMLNSGNFKKTQILLGVNKDEGSFFLLYGAPGFSKDSESKISREDFMSGVKLSVPHANDLGLDAVTLQYTDWMDDNNGIKNRDGLDDIVGDHNVICPLMHFVNKYTKFGNGTYLYFFNHRASNLVWPEWMGVIHGYEIEFVFGLPLVKELNYTAEEEALSRRIMHYWATFAKTGNPNEPHSQESKWPLFTTKEQKFIDLNTEPMKVHQRLRVQMCVFWNQFLPKLLNATA | C[C@@]12CC[NH2+][C@@H]1Nc1c2cc(O)cc1 | 1.2 | 5.920819 | C[C@@]12CC[NH2+][C@@H]1Nc1ccc(O)cc12 | -0.375176 |
GSNMVHPNVICDGCNGPVVGTRYKCSVCPDYDLCSVCEGKGLHRGHTKLAFPSP | NC(=N)NCCC[C@@H](C(=O)O)[NH3+] | 1,500 | 2.823909 | N=C(N)NCCC[C@H]([NH3+])C(=O)O | -2.36054 |
EPEWTYPRLSCPGSTFQKALLISPHRFGETKGNSAPLIIREPFIACGPNECKHFALTHYAAQPGGYYNGTRGDRNKLRHLISVKLGKIPTVENSIFHMAAWSGSACHDGKEWTYIGVDGPDNDALLKVKYGEAYTDTYHSYANKLLRTQESACNCIGGNCYLMITDGSASGVSECRFLKIREGRIIKEIFPTGRVKHTEECTCGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTDTYLDTPRPDDGSITGPCESNGDKGSGGIKGGFVHQRMESKIGRWYSRTMSKTERMGMGLYVKYDGDPWADSDALAFSGVMVSMKEPGWYSFGFEIKDKECDVPCIGIEMVHDGGKETWHSAATAIYCLMGSGQLLWDTVTGVDMAL | OC[C@H]([C@H]([C@@H]1O[C@H](C[C@@H]([C@H]1NC(=O)C)NC(=N)N)C(=O)O)O)O | 0.02085 | 7.680894 | CC(=O)N[C@@H]1[C@@H](NC(=N)N)C[C@H](C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO | 0.753171 |
EFVPPPECPVFEPSWEEFTDPLSFIGRIRPLAEKTGICKIRPPKDWQPPFACEVKSFRFTPRVQRLNELEAMRPREAFGFEQAVREYTLQSFGEMADNFKSDYFNMPVHMVPTELVEKEFWRLVSSIEEDVIVEYGADISSKDFGSGFPVKDGRRKILPEEEEYALSGWNLNNMPVLEQSVLAHINKVPWLYVGMCFSSFCWHIEDHWSYSINYLHWGEPKTWYGVPSHAAEQLEEVMRELAPELFESQPDLLHQLVTIMNPNVLMEHGVPVYRTNQCAGEFVVTFPRAYHSGFNQGYNFAEAVNFCT | O=C(c1ccnc(c1)c1nccc(c1)C(=O)O)NCCc1ccccc1 | 1.2 | 5.920819 | O=C(O)c1ccnc(-c2cc(C(=O)NCCc3ccccc3)ccn2)c1 | -0.375176 |
FNILLATDSYKVTHYKQYPPNTSKVYSYFECREYEETVFYGLQYILNKYLKGKVVTKEKIQEAKDVYKEHFQDDVFNEKGWNYILEKYDGHLPIEIKAVPEGFVIPRGNVLFTVENTDPECYWLTNWIETILVQSWYPITVATNSREQKKILAKYLLETSGNLDGLEYKLHDFGYRGVSSQETAGIGASAHLVNFKGTDTVAGLALIKKYYGTKDPVPGYSVPAAEHSTITAWGKDHEKDAFEHIVTQFSSVPVSVVSDSYDIYNACEKIWGEDLRHLIVSRSTQAPLIIRPDSGNPLDTVLKVLEILGKKFPVTENSKGYKLLPPYLRVIQGDGVDINTLQEIVEGMKQKMWSIENIAFGSGGGLLQKLTRDLLNCSFKCSYVVTNGLGINVFKDPVADPNKRSKKGRLSLHRTPAGNFVTLEEGKGDLEEYGQDLLHTVFKNGKVTKSYSFDEIRKNAQLNIE | O=C(/C=C/c1cccnc1)NCCCCC1CCN(CC1)C(=O)c1ccccc1 | 0.0003 | 9.522879 | O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1 | 1.934028 |
TPIQQLLEHFLRQLQRKDPHGFFAFPVTDAIAPGYSMIIKHPMDFGTMKDKIVANEYKSVTEFKADFKLMCDNAMTYNRPDTVYYKLAKKILHAGFKMMS | Nc1nc2c(s1)cc(cc2)C(=O)N | 23.4 | 4.630784 | NC(=O)c1ccc2nc(N)sc2c1 | -1.20219 |
TNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGFYALGEGDKVKCFHCGGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLTHSLEECLVRT | CC[C@@H](C(=O)N[C@H]1[C@@H](C[NH3+])CC[C@@H]2N(C1=O)[C@@H](CC2)C(=O)NC(c1ccccc1)c1ccccc1)[NH3+] | 0.34 | 6.468521 | CC[C@H]([NH3+])C(=O)N[C@@H]1C(=O)N2[C@H](CC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)CC[C@@H]1C[NH3+] | -0.024056 |
VKKFPEGFLWGVATASYQIEGSPLADGAGMSIWHTFSHTPGNVKNGDTGDVACDHYNRWKEDIEIIEKLGVKAYRFSISWPRILPEGTGRVNQKGLDFYNRIIDTLLEKGITPFVTIYHWDLPFALQLKGGWANREIADWFAEYSRVLFENFGDRVKNWITLNEPWVVAIVGHLYGVHAPGMRDIYVAFRAVHNLLRAHARAVKVFRETVKDGKIGIVFNNGYFEPASEIRAVRFMHQFNNYPLFLNPIYRGDYPELVLEFAREYLPENYKDDMSEIQEKIDFVGLNYYSGHLVKFDPDAKVSFVERDLPKTAMGWEIVPEGIYWILKKVKEEYNPPEVYITENGAAFDDVVSEDGRVHDQNRIDYLKAHIGQAWKAIQEGVPLKGYFVWSLLDNFEWAEGYSKRFGIVYVDYSTQKRIVKDSGYWYSNVVKNNGLE | CO[C@@H](c1cn2c(n1)[C@H](O)[C@H]([C@@H]([C@H]2CO)O)O)O | 0.074 | 7.130768 | CO[C@H](O)c1cn2c(n1)[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO | 0.400497 |
EMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHED | OC(=O)COc1c(Br)csc1C(=O)O | 160 | 3.79588 | O=C(O)COc1c(Br)csc1C(=O)O | -1.73743 |
AEFVPPPECPVFEPSWEEFTDPLSFIGRIRPLAEKTGICKIRPPKDWQPPFACEVKSFRFTPRVQRLNELEAMTRPREAFGFEQAVREYTLQSFGEMADNFKSDYFNMPVHMVPTELVEKEFWRLVSSIEEDVIVEYGADISSKDFGSGFPVKDGRRKILPEEEEYALSGWNLNNMPVLEQSVLAHINVMKVPWLYVGMCFSSFCWHIEDHWSYSINYLHWGEPKTWYGVPSHAAEQLEEVMRELAPELFESQPDLLHQLVTIMNPNVLMEHGVPVYRTNQCAGEFVVTFPRAYHSGFNQGYNFAEAVNFCT | OC(=O)CCNc1cc(nc(n1)c1ccccn1)N1CCc2c(CC1)cccc2 | 12 | 4.920819 | O=C(O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1 | -1.016255 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | NC(=N)NCCC[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)C[C@@H]([C@@H](NC(=O)C)CC1CCCCC1)O)CCC(=O)N | 0.02 | 7.69897 | CC(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C | 0.764759 |
MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNCNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRCAAINQVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYK | Oc1cccc(c1)Cl | 56 | 4.251812 | Oc1cccc(Cl)c1 | -1.445141 |
ATIGRISTGSKSLDKLLGGGIETQAITEVFGEFGSGKTQLAHTLAVMVQLPPEEGGLNGSVMWIDTENTFRPERIREIAQNRGLDPDEVLKHIAYARAFNSNHQMLLVQQAEDMIKELLNTDRPVKLLIVDSLTSHFRSEYIGRGALAERQQKLAKHLADLHRLANLYDIAVFVTNQVSATLRVYLRKGKGGKRIARLIDAPHLPEGEAVFSITEKGIED | COC(=O)c1cccc2c1cc[nH]2 | 1,300 | 2.886057 | COC(=O)c1cccc2[nH]ccc12 | -2.320698 |
NDPLLPGYSFNAHLVAGLTPIEANGYLDFFIDRPLGMKGYILNLTIRGQGVVKNQGREFVCRPGDILLFPPGEIHHYGRHPEAREWYHQWVYFRPRAYWHEWLNWPSIFANTGFFRPDEAHQPHFSDLFGQIINAGQGEGRYSELLAINLLEQLLLRRMEAIN | O[C@H]1[C@@H](C)O[C@H]([C@@H]([C@H]1O)O)O | 6,000 | 2.221849 | C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O | -2.746508 |
EPARVRCSHLLVKHSQSRRPSSWRQEQITRTQEEALELINGYIQKIKSGEEDFESLASQFSDCSSAKARGDLGAFSRGQMQKPFEDASFALRTGEMSGPVFTDSGIHIILRTE | Cc1cccc(c1)C[C@@H](NC(=O)c1cc2c(s1)cccc2)COP(=O)(O)O | 0.057 | 7.244125 | Cc1cccc(C[C@H](COP(=O)(O)O)NC(=O)c2cc3ccccc3s2)c1 | 0.473167 |
EPRPNEECLQILGNAEKGAKFLSDAEIIQLVNAKHIPAYKLETLIETHERGVSIRRQLLSKKLSEPSSLQYLPYRDYNYSLVMGACCENVIGYMPIPVGVAGPLCLDEKEFQVPMATTEGCLVASTNRGCRAIGLGGGASSRVLADGMTRGPVVRLPRACDSAEVKAWLETSEGFAVIKEAFDSTSRFARLQKLHTSIAGRNLYIRFQSRSGDAMGMNMISKGTEKALSKLHEYFPEMQILAVSGNYCTDKKPAAINWIEGRGKSVVCEAVIPAKVVREVLKTTTEAMIEVNINKNLVGSAMAGSIGGYNAHAANIVTAIYIACGQDAAQNVGSSNCITLMEASGPTNEDLYISCTMPSIEIGTVGGGTNLLPQQACLQMLGVQGACKDNPGENARQLARIVCGTVMAGELSLMAALAAGHLVKS | CCc1n(CC[C@H](C[C@H](CC(=O)O)O)O)c2c(c1C(=O)Nc1ccc(cc1)c1ccccc1)CCCCC2 | 0.0127 | 7.896196 | CCc1c(C(=O)Nc2ccc(-c3ccccc3)cc2)c2c(n1CC[C@@H](O)C[C@@H](O)CC(=O)O)CCCCC2 | 0.891196 |
LTCLIGEKDLRLLEKLGDGSFGVVRRGEWDAPSGKTVSVAVKCLKPEAMDDFIREVNAMHSLDHRNLIRLYGVVLTPPMKMVTELAPLGSLLDRLRKHQGHFLLGTLSRYAVQVAEGMGYLESKRFIHRDLAARNLLLATRDLVKIGDFGLMRALPQNDDHYVMQEHRKVPFAWCAPESLKTRTFSHASDTWMFGVTLWEMFTYGQEPWIGLNGSQILHKIDKEGERLPRPEDCPQDIYNVMVQCWAHKPEDRPTFVALRDFLLEAQPTD | COC(CCn1nc(c2c1nc(nc2)Nc1ccc(cc1)N1CC[NH2+]CC1)Nc1c(C)cccc1C)(C)C | 0.002 | 8.69897 | COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccc(N4CC[NH2+]CC4)cc3)nc21 | 1.405838 |
TMMLYSGRSQDGSHLLKSGRYLQQELPVRIAHRIKGFRSLPFIIGCNPTILHVHELYIRAFQKLTDFPPIKDQADEAQYCQLVRQLLDDHKDVVTLLAEGLRESRKHIEDEKLVRYFLDKTLTSRLGIRMLATHHLALHEDKPDFVGIICTRLSPKKIIEKWVDFARRLCEHKYGNAPRVRINGHVAARFPFIPMPLDYILPELLKNAMRATMESHLDTPYNVPDVVITIANNDVDLIIRISDRGGGIAHKDLDRVMDYHFTTAGFGFGLPTSRAYAEYLGGSLQLQSLQGIGTDVYLRLRHI | Cl[C@@H](C(=O)O)Cc1ccccc1 | 7.5 | 5.124939 | O=C(O)[C@H](Cl)Cc1ccccc1 | -0.885398 |
MDKFRVQGPTRLQGEVTISGAKNAALPILFAALLAEEPVEIQNVPKLKDIDTTMKLLTQLGTKVERGSVWIDASNVNNFSAPYDLVKTMRASIWALGPLVARFGQGQVSLPGGDAIGARPVDLHIFGLEKLGAEIKLEEGYVKASVNGRLKGAHIVMDKVSVGATVTIMSAATLAEGTTIIENAAREPEIVDTANFLVALGAKISGQGTDRITIEGVERLGGGVYRVLPDRIETGTFLVAAAISGGKIVCRNAQPDTLDAVLAKLREAGADIETGEDWISLDMHGKRPKAVTVRTAPHPAFPTDMQAQFTLLNLVAEGTGVITETIFENRFMHVPELIRMGAHAEIESNTVICHGVEKLSGAQVMATDLRASASLVLAGCIAEGTTVVDRIYHIDRGYERIEDKLRALGANIERVKGE | OC[C@H]1O[C@H](O[P@](=O)(O[P@@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc(=O)[nH]c2=O)O)O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C | 77 | 4.113509 | CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O | -1.533804 |
IIGGRESRPHSRPYMAYLQIQSPAGQSRCGGFLVREDFVLTAAHCWGSNINVTLGAHNIQRRENTQQHITARRAIRHPQYNQRTIQNDIMLLQLSRRVRRNRNVNPVALPRAQEGLRPGTLCTVAGWGRVSMRRGTDTLREVQLRVQRDRQCLRIFGSYDPRRQICVGDRRERKAAFKGDSGGPLLCNNVAHGIVSYGKSSGVPPEVFTRVSSFLPWIRTTMRS | OP(=O)([C@H](c1cccc2c1cccc2)C(=O)c1cc2ccccc2cc1C(=O)N(C1CCN(CC1)C(=O)c1ccc2c(c1)cccc2)C)O | 0.038 | 7.420217 | CN(C(=O)c1cc2ccccc2cc1C(=O)[C@@H](c1cccc2ccccc12)P(=O)(O)O)C1CCN(C(=O)c2ccc3ccccc3c2)CC1 | 0.586056 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGVGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC[C@@H](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 | 0.000131 | 9.881735 | 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(N)cc1 | 2.164083 |
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMK | C[N@@H+]1CC[N@H+](CC1)Cc1csc(c1Cl)C(=O)Nc1ccc(cc1C(=O)Nc1ccc(cc1)Cl)Cl | 0.001 | 9 | C[NH+]1CC[NH+](Cc2csc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cc3)c2Cl)CC1 | 1.598822 |
PQITLWKRPLVTIKVGGQLKEALLDTGADDTVLEDIALPGKWKPKMIGGIGGFIKVKQYENVSLEIGHKAIGTVLVGPTPVNIIGRNMLTQIGCTLNF | O[C@@H]([C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C)O)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C | 0.024 | 7.619789 | CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C)C | 0.713997 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | COc1ccc(cc1)S(=O)(=O)N(C[C@H]([C@@H](n1nnc(c1)COC(=O)N[C@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)O)CC(C)C | 0.0017 | 8.769551 | COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)n2cc(COC(=O)N[C@@H]3c4ccccc4C[C@H]3O)nn2)cc1 | 1.451086 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKEGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQ | NC(=N)NCCC[C@@H](C(=O)N1CCCC[C@@H]1CCC(=O)c1nccs1)NS(=O)(=O)c1cccc2c1cccc2N(C)C | 1.2 | 5.920819 | CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N3CCCC[C@@H]3CCC(=O)c3nccs3)cccc12 | -0.375176 |
TVFHKRYLKKIRDLGEGHFGKVSLYCYDPTNDGTGEMVAVKALWKQEIDILRTLYHEHIIKYKGCCELQLVMEYVPLGSLRDYLPRHSIGLAQLLLFAQQICEGMAYLHSQHYIHRNLAARNVLLDNDRLVKIGDFGLAKAVPEGHEYYRVREDGDSPVFWYAPECLKEYKFYYASDVWSFGVTLYELLTHCDSSQSPPTKFLELIGIAQGQMTVLRLTELLERGERLPRPDKCPCEVYHLMKNCWETEASFRPTFENLIPILKTVHEKYRH | O=C(c1c(Cl)cccc1Cl)NC1=CC=NC(=O)C1 | 0.24 | 6.619789 | O=C1CC(NC(=O)c2c(Cl)cccc2Cl)=CC=N1 | 0.072919 |
PITGLVYDQRMMLHHNMWDSHHPELPQRISRIFSRHEELRLLSRCHRIPARLATEEELALCHSSKHISIIKSSEHMKPRDLNRLGDEYNSIFISNESYTCALLAAGSCFNSAQAILTGQVRNAVAIVRPPGHHAEKDTACGFCFFNTAALTARYAQSITRESLRVLIVDWDVHHGNGTQHIFEEDDSVLYISLHRYEDGAFFPNSEDANYDKVGLGKGRGYNVNIPWNGGKMGDPEYMAAFHHLVMPIAREFAPELVLVSAGFDAARGDPLGGFQVTPEGYAHLTHQLMSLAAGRVLIILEGGYNLTSISESMSMCTSMLLGDSPPSLDHLTPLKTSATVSINNVLRAHAPFWSSLR | ONC(=O)C1=CCCC1 | 0.025 | 7.60206 | O=C(NO)C1=CCCC1 | 0.702632 |
MKAETKSYKMDDGKTVDIPKDPKRIAVVAPTYAGGLKKLGANIVAVNQQVDQSKVLKDKFKGVTKIGDGDVEKVAKEKPDLIIVYSTDKDIKKYQKVAPTVVVDYNKHKYLEQQEMLGKIVGKEDKVKAWKKDWEETTAKDGKEIKKAIGQDATVSLFDEFDKKLYTYGDNWGRGGEVLYQAFGLKMQPEQQKLTAKAGWAEVKQEEIEKYAGDYIVSTSEGKPTPGYESTNMWKNLKATKEGHIVKVDAGTYWYNDPYTLDFMRKDLKEKLIKAAK | O=C1NCC(=O)NCC(=O)N[C@@H](CCCN(C(=O)C)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC1)CCCN(C(=O)C)O)CCCN(C(=O)C)O | 0.009 | 8.045757 | CC(=O)N(O)CCC[C@@H]1NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)[C@H](CCCN(O)C(C)=O)NC1=O | 0.987077 |
GSNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTE | O=C1Nc2ccc(cc2O[C@@H]1C[C@@H]1C=C1)c1c(C)noc1C | 0.11 | 6.958607 | Cc1noc(C)c1-c1ccc2c(c1)O[C@H](CC1C=C1)C(=O)N2 | 0.290128 |
TPAFDKPKVELHVHLDGAIKPETILYYGKRRGIALPADTPEELQNIIGMDKPLTLPDFLAKFDYYMPAIAGCRDAIKRIAYEFVEMKAKDGVVYVEVRYSPHLLANSKVEPIPWNQAEGDLTPDEVVSLVNQGLQEGERDFGVKVRSILCCMRHQPSWSSEVVELCKKYREQTVVAIDLAGDETIEGSSLFPGHVQAYAEAVKSGVHRTVHAGEVGSANVVKEAVDTLKTERLGHGYHTLEDTTLYNRLRQENMHFEICPWSSYLTGAWKPDTEHAVIRFKNDQVNYSLNTDDPLIFKSTLDTDYQMTKKDMGFTEEEFKRLNINAAKSSFLPEDEKKELLDLLYKAYR | NC(=N)Nc1scc(n1)c1ccc(s1)CN[C@@H]1N=c2c(=N1)cccc2 | 1.2 | 5.920819 | N=C(N)Nc1nc(-c2ccc(CNC3N=c4ccccc4=N3)s2)cs1 | -0.375176 |
KVYNDGYDDDNYDYIVKNGEKWMDRYEIDSLIGKGSFGQVVKAYDRVEQEWVAIKIIKNKKAFLNQAQIEVRLLELMNKHDTEMKYYIVHLKRHFMFRNHLCLVFEMLSYNLYDLLRNTNFRGVSLNLTRKFAQQMCTALLFLATPELSIIHCDLKPENILLCNPKRSAIKIVDFGSSCQLGQRIYQYIQSRFYRSPEVLLGMPYDLAIDMWSLGCILVEMHTGEPLFSGANEVDQMNKIVEVLGIPPAHILDQAPKARKFFEKLPDGTWNLKKTEYKPPGTRKLHNILGVETGGPGGRRAGESGHTVADYLKFKDLILRMLDYDPKTRIQPYYALQHSFFK | CCC(=O)Nc1ccc(cc1)C(=O)c1sc(nc1N)Nc1ccc(cc1OC)N1CC[NH+](CC1)C | 0.575 | 6.240332 | CCC(=O)Nc1ccc(C(=O)c2sc(Nc3ccc(N4CC[NH+](C)CC4)cc3OC)nc2N)cc1 | -0.170343 |
Subsets and Splits
Filter Sequences by SMILES Count
Identifies sequences with a high diversity of molecular structures, which could reveal interesting patterns in molecular biology or chemistry research.