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 |
|---|---|---|---|---|---|
RTIVVTTILESPYVMYKKNHEQLEGNERYEGYCVDLAYEIAKHVRIKYKLSIVGDGKYGARDPETKIWNGMVGELVYGRADIAVAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLAKQTEIAYGTLASGSTKEFFRRSKIAVYEKMWSYMKSAEPSVFTKTTADGVARVRKSKGKFAFLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGVATPKGSALGNAVNLAVLKLNEQGLLDKLKNKWWYDKGEC | CC(=C)[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O | 30.26 | 4.519131 | C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O | -1.273769 |
RTIVVTTILESPYVMYKKNHEQLEGNERYEGYCVDLAYEIAKHVRIKYKLSIVGDGKYGARDPETKIWNGMVGELVYGRADIAVAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLAKQTEIAYGTLASGSTKEFFRRSKIAVYEKMWSYMKSAEPSVFTKTTADGVARVRKSKGKFAFLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGVATPKGSALGNAVNLAVLKLNEQGLLDKLKNKWWYDKGEC | C(CC(=O)O)[C@@H](C(=O)O)N | 1.271 | 5.895854 | N[C@@H](CCC(=O)O)C(=O)O | -0.39118 |
GSPASGTSLSAAIHRTQLWFHGRISREESQRLIGQQGLVDGLFLVRESQRNPQGFVLSLCHLQKVKHYLILPSEEEGRLYFSMDDGQTRFTDLLQLVEFHQLNRGILPCLLRHCCTRVAL | O=C([O-])CCC1C(=O)NCC(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CC(=O)[O-])C(=O)NC(CC(=O)N)C(=O)NC2C(=O)NC(C(=O)N)CSCC(=O)NC(C(=O)NC(Cc3ccccc3)C(=O)N1)COCC=CCOC2 | 0.83 | 6.080922 | NC(=O)CC1NC(=O)C(CC(=O)[O-])NC(=O)C(Cc2ccc(O)cc2)NC(=O)CNC(=O)C(CCC(=O)[O-])NC(=O)C(Cc2ccccc2)NC(=O)C2COCC=CCOCC(NC1=O)C(=O)NC(C(N)=O)CSCC(=O)N2 | -0.272538 |
MHNHNHNHNHNHNGGENLYFQGASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFS | c1cc(cc(c1)S(=O)(=O)N2CCOc3ccc(cc3C2)NC(=O)c4c(cccc4Cl)F)C(F)(F)F | 0.04 | 7.39794 | O=C(Nc1ccc2c(c1)CN(S(=O)(=O)c1cccc(C(F)(F)F)c1)CCO2)c1c(F)cccc1Cl | 0.571775 |
GSNNLNGMHLRLGIIPEMPFISEPSLGCTNIRDPSCYTGVNVEIVSMMSQDLNFTYNFITPEDLKFGGKNSTTGEWNGLIRDLLDNKTDMIVVALSNNAVRKADIDFSLSMMDGGLGALVKSDGTDLSHPLELLNQDKYQWGVVDSRNPELLLASNQNADYNRIAEDAVKVGSYGEGLERMRAGGFVFIDEIPGINYATKGECDIVQIGETFQPFELAFGLRKNSPFKNLVDTFMLGIREQGVISELYAKYENQKASKPCN | C(C(=O)O)N | 0.031 | 7.508638 | NCC(=O)O | 0.642741 |
MQTGRTEDDLVPTAPSLGTKEGYLTKQGGLVKTWKTRWFTLHRNELKYFKDQMSPEPIRILDLTECSAVQFDYSQERVNCFCLVFPFRTFYLCAKTGVEADEWIKILRWKLSQIRKQLNQGEGTIR | [C@H]1([C@H](C([C@H]([C@H](C1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O | 0.043 | 7.366531 | O=P(O)(O)OC1[C@H](O)[C@H](OP(=O)(O)O)C(OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O | 0.55164 |
RSPWEENFSRSYPCDEKKQNDSVIAECSNRRLQEVPQTVGKYVTELDLSDNFITHITNESFQGLQNLTKINLNHNPNVQHQNGNPGIQSNGLNITDGAFLNLKNLRELLLEDNQLPQIPSGLPESLTELSLIQNNIYNITKEGISRLINLKNLYLAWNCYFNKVCEKTNIEDGVFETLTNLELLSLSFNSLSHVPPKLPSSLRKLFLSNTQIKYISEEDFKGLINLTLLDLSGNCPRCFNAPFPCVPCDGGASINIDRFAFQNLTQLRYLNLSSTSLRKINAAWFKNMPHLKVLDLEFNYLVGEIASGAFLTMLPRLEIL... | Cc1cc(ccc1O)c2ccnc3c2ccc(c3)O | 0.021 | 7.677781 | Cc1cc(-c2ccnc3cc(O)ccc23)ccc1O | 0.751175 |
RSPWEENFSRSYPCDEKKQNDSVIAECSNRRLQEVPQTVGKYVTELDLSDNFITHITNESFQGLQNLTKINLNHNPNVQHQNGNPGIQSNGLNITDGAFLNLKNLRELLLEDNQLPQIPSGLPESLTELSLIQNNIYNITKEGISRLINLKNLYLAWNCYFNKVCEKTNIEDGVFETLTNLELLSLSFNSLSHVPPKLPSSLRKLFLSNTQIKYISEEDFKGLINLTLLDLSGNCPRCFNAPFPCVPCDGGASINIDRFAFQNLTQLRYLNLSSTSLRKINAAWFKNMPHLKVLDLEFNYLVGEIASGAFLTMLPRLEIL... | C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O | 55 | 4.259637 | O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 | -1.440125 |
RSPWEENFSRSYPCDEKKQNDSVIAECSNRRLQEVPQTVGKYVTELDLSDNFITHITNESFQGLQNLTKINLNHNPNVQHQNGNPGIQSNGLNITDGAFLNLKNLRELLLEDNQLPQIPSGLPESLTELSLIQNNIYNITKEGISRLINLKNLYLAWNCYFNKVCEKTNIEDGVFETLTNLELLSLSFNSLSHVPPKLPSSLRKLFLSNTQIKYISEEDFKGLINLTLLDLSGNCPRCFNAPFPCVPCDGGASINIDRFAFQNLTQLRYLNLSSTSLRKINAAWFKNMPHLKVLDLEFNYLVGEIASGAFLTMLPRLEIL... | c1nc2c(n1[C@H]3[C@H]4[C@@H]([C@H](O3)COP(=O)(O)O[C@@H]5[C@H](O[C@H]([C@@H]5O)N6C=CC(=O)NC6=O)COP(=O)(O)O)OP(=O)(O4)O)N=C(NC2=O)N | 4.8 | 5.318759 | Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O[C@@H]3[C@@H](COP(=O)(O)O)O[C@@H](n4ccc(=O)[nH]c4=O)[C@@H]3O)[C@H]3OP(=O)(O)O[C@H]32)c(=O)[nH]1 | -0.761144 |
RSPWEENFSRSYPCDEKKQNDSVIAECSNRRLQEVPQTVGKYVTELDLSDNFITHITNESFQGLQNLTKINLNHNPNVQHQNGNPGIQSNGLNITDGAFLNLKNLRELLLEDNQLPQIPSGLPESLTELSLIQNNIYNITKEGISRLINLKNLYLAWNCYFNKVCEKTNIEDGVFETLTNLELLSLSFNSLSHVPPKLPSSLRKLFLSNTQIKYISEEDFKGLINLTLLDLSGNCPRCFNAPFPCVPCDGGASINIDRFAFQNLTQLRYLNLSSTSLRKINAAWFKNMPHLKVLDLEFNYLVGEIASGAFLTMLPRLEIL... | Cc1cccc(c1)c2ccnc3n2ncc3C(=O)N | 0.22 | 6.657578 | Cc1cccc(-c2ccnc3c(C(N)=O)cnn23)c1 | 0.097144 |
YKLICYYTSWSQYREGDGSCFPDAIDPFLCTHVIYSFANISNNEIDTWEWNDVTLYDTLNTLKNRNPKLKTLLSVGGWNFGPERFSKIASKTQSRRTFIKSVPPFLRTHGFDGLDLAWLYPGRRDKRHLTALVKEMKAEFAREAQAGTERLLLSAAVSAGKIAIDRGYDIAQISRHLDFISLLTYDFHGAWRQTVGHHSPLFRGNSDASSRFSNADYAVSYMLRLGAPANKLVMGIPTFGRSFTLASSKTDVGAPISGPGIPGRFTKEKGILAYYEICDFLHGATTHRFRDQQVPYATKGNQWVAYDDQESVKNKARYLK... | O=C(NC1C(O)C(OC2C(NC(=O)C)C(O)C(OC3C(NC(=O)C)C(O)C(O)C(CO)O3)C(CO)O2)C(CO)OC1OC1C(O)C(NC(=O)C)C(OC2C(O)C(NC(=O)C)C(OC3C(O)C(NC(=O)C)C(O)OC3CO)OC2CO)OC1CO)C | 18 | 4.744728 | CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(O)C(O)C6NC(C)=O)C(O)C5NC(C)=O)C(O)C4NC(C)=O)C(O)C3NC(C)=O)C(O)C2NC(C)=O)C1O | -1.129144 |
GPYASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLSKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFSTETESPVGLSK | CCS(=O)(=O)c1ccc(nc1)CNC(=O)c2cc3c(nc2)[C@@H](N(C3)CC4CCC(CC4)C(F)(F)F)C(C)C | 0.0006 | 9.221848 | CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(CC2CCC(C(F)(F)F)CC2)[C@H]3C(C)C)nc1 | 1.741044 |
GPYASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLSKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFSTETESPVGLSK | CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2nc(c(s2)C(=O)c3ccccc3Cl)c4cccc(c4)Cl | 0.001 | 9 | CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cccc(Cl)c3)c(C(=O)c3ccccc3Cl)s2)cc1 | 1.598822 |
GPYASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLSKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFSTETESPVGLSK | CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2cc(c(nc2)O[C@@H](C)c3ccccc3)Cl | 0.0355 | 7.449772 | CCS(=O)(=O)c1ccc(CC(=O)Nc2cnc(O[C@@H](C)c3ccccc3)c(Cl)c2)cc1 | 0.605003 |
GSIQQATTGVSQETSENPGDKTIVPATLPQLTPTLVSLLEVIEPEVLYAGYDSSVPDSTWRIMTTLNMLGGRQMIAAVKWAKAIPGFRNLHLDDQMTLLQYSWMSLMAFALGWRSYRQSSANLLCFAPDLIINEQRMTLPDMYDQCKHMLYVSSELHRLQVSYEEYLCMKTLLLLSSVPKDGLKSQELFDEIRMTYIKELGKAIVKREGNSSQNWQRFYQLTKLLDSMHEVVENLLNYCFQTFLDKTMSIEFPEMLAEIITNQIPKYSNGNIKKLLFHQK | C[C@@H]([C@@H](c1ccccc1)Oc2ccc3c(c2)cnn3c4ccc(cc4)F)NC(=O)C(F)(F)F | 0.0027 | 8.568636 | C[C@H](NC(=O)C(F)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccccc1 | 1.322284 |
GSIQQATTGVSQETSENPGDKTIVPATLPQLTPTLVSLLEVIEPEVLYAGYDSSVPDSTWRIMTTLNMLGGRQMIAAVKWAKAIPGFRNLHLDDQMTLLQYSWMSLMAFALGWRSYRQSSANLLCFAPDLIINEQRMTLPDMYDQCKHMLYVSSELHRLQVSYEEYLCMKTLLLLSSVPKDGLKSQELFDEIRMTYIKELGKAIVKREGNSSQNWQRFYQLTKLLDSMHEVVENLLNYCFQTFLDKTMSIEFPEMLAEIITNQIPKYSNGNIKKLLFHQK | Cc1cc(c(c(c1)C)S(=O)(=O)N[C@@H](C)CNc2cccc3c2cnn3c4ccc(cc4)F)C | 0.0049 | 8.309804 | Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cccc3c2cnn3-c2ccc(F)cc2)c(C)c1 | 1.156352 |
GSIQQATTGVSQETSENPGDKTIVPATLPQLTPTLVSLLEVIEPEVLYAGYDSSVPDSTWRIMTTLNMLGGRQMIAAVKWAKAIPGFRNLHLDDQMTLLQYSWMSLMAFALGWRSYRQSSANLLCFAPDLIINEQRMTLPDMYDQCKHMLYVSSELHRLQVSYEEYLCMKTLLLLSSVPKDGLKSQELFDEIRMTYIKELGKAIVKREGNSSQNWQRFYQLTKLLDSMHEVVENLLNYCFQTFLDKTMSIEFPEMLAEIITNQIPKYSNGNIKKLLFHQK | CC(C)[C@@H]([C@@H](c1ccccc1)Oc2ccc3c(c2)cnn3C4=CN(C(=O)C=C4)C)NC(=O)C(C)(F)F | 0.0038 | 8.420217 | CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(=O)n(C)c2)c1)c1ccccc1 | 1.227135 |
GSIQQATTGVSQETSENPGDKTIVPATLPQLTPTLVSLLEVIEPEVLYAGYDSSVPDSTWRIMTTLNMLGGRQMIAAVKWAKAIPGFRNLHLDDQMTLLQYSWMSLMAFALGWRSYRQSSANLLCFAPDLIINEQRMTLPDMYDQCKHMLYVSSELHRLQVSYEEYLCMKTLLLLSSVPKDGLKSQELFDEIRMTYIKELGKAIVKREGNSSQNWQRFYQLTKLLDSMHEVVENLLNYCFQTFLDKTMSIEFPEMLAEIITNQIPKYSNGNIKKLLFHQK | C[C@@H]([C@@H](c1ccc(nc1)OC)Oc2ccc3c(c2)cnn3c4ccc(cc4)F)NC(=O)C5CC5 | 0.0063 | 8.20066 | COc1ccc([C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)NC(=O)C2CC2)cn1 | 1.086381 |
GSIQQATTGVSQETSENPGDKTIVPATLPQLTPTLVSLLEVIEPEVLYAGYDSSVPDSTWRIMTTLNMLGGRQMIAAVKWAKAIPGFRNLHLDDQMTLLQYSWMSLMAFALGWRSYRQSSANLLCFAPDLIINEQRMTLPDMYDQCKHMLYVSSELHRLQVSYEEYLCMKTLLLLSSVPKDGLKSQELFDEIRMTYIKELGKAIVKREGNSSQNWQRFYQLTKLLDSMHEVVENLLNYCFQTFLDKTMSIEFPEMLAEIITNQIPKYSNGNIKKLLFHQK | CC[C@@H]1C[C@@]([C@H](c2c1c(c(c(c2)F)F)O)Nc3cccc4c3C=CC(=O)N4)(C(F)(F)F)O | 0.063 | 7.200659 | CC[C@@H]1C[C@](O)(C(F)(F)F)[C@@H](Nc2cccc3[nH]c(=O)ccc23)c2cc(F)c(F)c(O)c21 | 0.445302 |
TYVQHIKRRDIVLKRELGEGAFGKVFLAECYNLSPTKDKMLVAVKALKDPTLAARKDFQREAELLTNLQHEHIVKFYGVCGDGDPLIMVFEYMKHGDLNKFLRAHGPDAMILVDGQPRQAKGELGLSQMLHIASQIASGMVYLASQHFVHRDLATRNCLVGANLLVKIGDFGMSRDVYSTDYYRLFNPSGNDFCIWCEVGGHTMLPIRWMPPESIMYRKFTTESDVWSFGVILWEIFTYGKQPWFQLSNTEVIECITQGRVLERPRVCPKEVYDVMLGCWQREPQQRLNIKEIYKILHALGKATPIYLDILG | Cc1c(cccc1C(=O)Nc2cc(cc(c2)N3CCN(CC3)C)C(C)C)C#Cc4cnc5n4cc(nc5)c6ccc(cc6)N | 0.00295 | 8.530178 | Cc1c(C#Cc2cnc3cnc(-c4ccc(N)cc4)cn23)cccc1C(=O)Nc1cc(C(C)C)cc(N2CCN(C)CC2)c1 | 1.297629 |
TYVQHIKRRDIVLKRELGEGAFGKVFLAECYNLSPTKDKMLVAVKALKDPTLAARKDFQREAELLTNLQHEHIVKFYGVCGDGDPLIMVFEYMKHGDLNKFLRAHGPDAMILVDGQPRQAKGELGLSQMLHIASQIASGMVYLASQHFVHRDLATRNCLVGANLLVKIGDFGMSRDVYSTDYYRLFNPSGNDFCIWCEVGGHTMLPIRWMPPESIMYRKFTTESDVWSFGVILWEIFTYGKQPWFQLSNTEVIECITQGRVLERPRVCPKEVYDVMLGCWQREPQQRLNIKEIYKILHALGKATPIYLDILG | c1ccc(cc1)CNc2ccc3ncc(n3n2)c4ccc(cc4)C#N | 0.1 | 7 | N#Cc1ccc(-c2cnc3ccc(NCc4ccccc4)nn23)cc1 | 0.316664 |
TYVQHIKRRDIVLKRELGEGAFGKVFLAECYNLSPTKDKMLVAVKALKDPTLAARKDFQREAELLTNLQHEHIVKFYGVCGDGDPLIMVFEYMKHGDLNKFLRAHGPDAMILVDGQPRQAKGELGLSQMLHIASQIASGMVYLASQHFVHRDLATRNCLVGANLLVKIGDFGMSRDVYSTDYYRLFNPSGNDFCIWCEVGGHTMLPIRWMPPESIMYRKFTTESDVWSFGVILWEIFTYGKQPWFQLSNTEVIECITQGRVLERPRVCPKEVYDVMLGCWQREPQQRLNIKEIYKILHALGKATPIYLDILG | Cc1c(cccc1C(=O)Nc2cc(cc(c2)N3CCN(CC3)C)C(F)(F)F)C#Cc4cnc5n4ccnc5 | 0.01146 | 7.940815 | Cc1c(C#Cc2cnc3cnccn23)cccc1C(=O)Nc1cc(N2CCN(C)CC2)cc(C(F)(F)F)c1 | 0.919801 |
LQKSIGHKPEPTDEEWELIKTVTEAHVATNAQGSHWKQKRKFLPEDIGQAPIVNAPEGGKVDLEAFSHFTKIITPAITRVVDFAKKLPMFCELPCEDQIILLKGCCMEIMSLRAAVRYDPESETLTLNGEMAVTRGQLKNGGLGVVSDAIFDLGMSLSSFNLDDTEVALLQAVLLMSSDRPGLACVERIEKYQDSFLLAFEHYINYRKHHVTHFWPKLLMKVTDLRMIGACHASRFLHMKVECPTELFPPLFLEVFED | Cc1cc(cc(c1Oc2ccc(c(c2)C(C)C)O)C)N3C(=O)NC(=O)C=N3 | 0.00003 | 10.522879 | Cc1cc(-n2ncc(=O)[nH]c2=O)cc(C)c1Oc1ccc(O)c(C(C)C)c1 | 2.575107 |
LQKSIGHKPEPTDEEWELIKTVTEAHVATNAQGSHWKQKRKFLPEDIGQAPIVNAPEGGKVDLEAFSHFTKIITPAITRVVDFAKKLPMFCELPCEDQIILLKGCCMEIMSLRAAVRYDPESETLTLNGEMAVTRGQLKNGGLGVVSDAIFDLGMSLSSFNLDDTEVALLQAVLLMSSDRPGLACVERIEKYQDSFLLAFEHYINYRKHHVTHFWPKLLMKVTDLRMIGACHASRFLHMKVECPTELFPPLFLEVFED | c1cc(c(cc1Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I)I)O | 0.00006 | 10.221848 | N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O | 2.382123 |
LQKSIGHKPEPTDEEWELIKTVTEAHVATNAQGSHWKQKRKFLPEDIGQAPIVNAPEGGKVDLEAFSHFTKIITPAITRVVDFAKKLPMFCELPCEDQIILLKGCCMEIMSLRAAVRYDPESETLTLNGEMAVTRGQLKNGGLGVVSDAIFDLGMSLSSFNLDDTEVALLQAVLLMSSDRPGLACVERIEKYQDSFLLAFEHYINYRKHHVTHFWPKLLMKVTDLRMIGACHASRFLHMKVECPTELFPPLFLEVFED | c1cc(c(cc1Oc2c(cc(cc2I)CC(=O)O)I)I)O | 0.001 | 9 | O=C(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1 | 1.598822 |
DYKDDDDKLHSQANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKADSSTNEVDLVYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVLSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGATCAVKFGSWVYSGFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLVVKFRERRAGNGFFRNLFD | C[C@@H]1C[C@@H]2CC[C@@H](/C(=C/[C@H]3C(=C(CC[C@@]34CCCN=C4CCC=C([C@@H]1O2)/C)[C@@H]5C[C@@H](C(=O)O5)C)C)/C)O | 0.000005 | 11.327902 | CC1=CCCC2=NCCC[C@@]23CCC([C@@H]2C[C@H](C)C(=O)O2)=C(C)[C@@H]3/C=C(\C)[C@@H](O)CC[C@H]2C[C@@H](C)[C@H]1O2 | 3.091191 |
SQCSSTLVKHIKAPLHLVWSIVRRFDEPQKYKPFISRCVVQGKKLEVGSVREVDLKSGLPATKSTEVLEILDDNEHILGIRIVGGDHRLKNYSSTISLHSETIDGKTGTLAIESFVVDVPEGNTKEETCFFVEALIQCNLNSLADVTERLQAESM | c1cc(c(cc1CC(=O)NC2(CCCCC2)C(=O)O)C3CC3)C#N | 0.018 | 7.744728 | N#Cc1ccc(CC(=O)NC2(C(=O)O)CCCCC2)cc1C1CC1 | 0.794093 |
GPTPEAPYTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQ | CCN1c2ccc(cc2OCC(C1=O)(C)C)N(CC(F)(F)F)S(=O)(=O)c3ccc(c(c3)C)C | 0.0047 | 8.327902 | CCN1C(=O)C(C)(C)COc2cc(N(CC(F)(F)F)S(=O)(=O)c3ccc(C)c(C)c3)ccc21 | 1.167954 |
GPTPEAPYTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQ | c1ccc2c(c1)c(nn2C(=O)c3c(cccc3Cl)C(F)(F)F)c4ccc(cc4)C(=O)O | 0.007 | 8.154902 | O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3ccccc23)cc1 | 1.057047 |
GPTPEAPYTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQ | c1ccc2c(c1)c(nn2C(=O)c3c(cccc3Cl)C(F)(F)F)c4ccc(cc4)C(=O)O | 0.0061 | 8.21467 | O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3ccccc23)cc1 | 1.095363 |
GPTPEAPYTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQ | CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2ccc(c(c2)C(F)(F)F)c3ccc(c(c3)C#N)CC(C)C | 25 | 4.60206 | CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccc(CC(C)C)c(C#N)c3)c(C(F)(F)F)c2)cc1 | -1.220605 |
GPTPEAPYTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQ | C[C@@H](C(=O)OC(C)C)N(c1c(cccc1Cl)Cl)C(=O)c2ccco2 | 0.029 | 7.537602 | CC(C)OC(=O)[C@H](C)N(C(=O)c1ccco1)c1c(Cl)cccc1Cl | 0.661309 |
GPTPEAPYTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQ | c1ccc(cc1)S(=O)(=O)[N@@](CC(F)(F)F)c2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)O | 0.0338 | 7.471083 | O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 | 0.618665 |
FPTLISLLEVIEPEVLYSGYDSTLPDTSTRLMSTLNRLGGRQVVSAVKWAKALPGFRNLHLDDQMTLLQYSWMSLMAFSLGWRSYKQSNGNMLCFAPDLVINEERMQLPYMYDQCQQMLKISSEFVRLQVSYDEYLCMKVLLLLSTVPKDGLKSQAVFDEIRMTYIKELGKAIVKREGNSSQNWQRFYQLTKLLDSMHEMVGGLLQFCFYTFVNKSLSVEFPEMLAEIISNQLPKFKAGSVKPLLFHQK | C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C | 0.02 | 7.69897 | C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO | 0.764759 |
FPTLISLLEVIEPEVLYSGYDSTLPDTSTRLMSTLNRLGGRQVVSAVKWAKALPGFRNLHLDDQMTLLQYSWMSLMAFSLGWRSYKQSNGNMLCFAPDLVINEERMQLPYMYDQCQQMLKISSEFVRLQVSYDEYLCMKVLLLLSTVPKDGLKSQAVFDEIRMTYIKELGKAIVKREGNSSQNWQRFYQLTKLLDSMHEMVGGLLQFCFYTFVNKSLSVEFPEMLAEIISNQLPKFKAGSVKPLLFHQK | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O | 0.043 | 7.366531 | C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO | 0.55164 |
GSARLKGITLRIGVIESVPFTIVANVIDTSGRNTTKLTGYVLDLIEYLRDKMGFVADVQLAPPNTSYTGLVLALANGDYDIAIGDITVTSARREIVAFSNSISDNSMRILMRKGTLIDGMDDLKNGKIPYNRIGIRIGTAGEDYYLREISGGSRNFYPLKSRQEMYDSLLAGIIDVSFMDIGTAEYVTNNIYCNLTLVGEDFDKSTFGIVTPKEWLYAKDLDVNILSLRETGILDNLKKKWFQTKACP | C(CC(=O)O)[C@@H](C(=O)O)N | 0.203 | 6.692504 | N[C@@H](CCC(=O)O)C(=O)O | 0.119535 |
GSARLKGITLRIGVIESVPFTIVANVIDTSGRNTTKLTGYVLDLIEYLRDKMGFVADVQLAPPNTSYTGLVLALANGDYDIAIGDITVTSARREIVAFSNSISDNSMRILMRKGTLIDGMDDLKNGKIPYNRIGIRIGTAGEDYYLREISGGSRNFYPLKSRQEMYDSLLAGIIDVSFMDIGTAEYVTNNIYCNLTLVGEDFDKSTFGIVTPKEWLYAKDLDVNILSLRETGILDNLKKKWFQTKACP | C[C@@H](C(=O)O)N | 9 | 5.045757 | C[C@H](N)C(=O)O | -0.93616 |
GSARLKGITLRIGVIESVPFTIVANVIDTSGRNTTKLTGYVLDLIEYLRDKMGFVADVQLAPPNTSYTGLVLALANGDYDIAIGDITVTSARREIVAFSNSISDNSMRILMRKGTLIDGMDDLKNGKIPYNRIGIRIGTAGEDYYLREISGGSRNFYPLKSRQEMYDSLLAGIIDVSFMDIGTAEYVTNNIYCNLTLVGEDFDKSTFGIVTPKEWLYAKDLDVNILSLRETGILDNLKKKWFQTKACP | CSCC[C@@H](C(=O)O)N | 15 | 4.823909 | CSCC[C@H](N)C(=O)O | -1.078382 |
GSARLKGITLRIGVIESVPFTIVANVIDTSGRNTTKLTGYVLDLIEYLRDKMGFVADVQLAPPNTSYTGLVLALANGDYDIAIGDITVTSARREIVAFSNSISDNSMRILMRKGTLIDGMDDLKNGKIPYNRIGIRIGTAGEDYYLREISGGSRNFYPLKSRQEMYDSLLAGIIDVSFMDIGTAEYVTNNIYCNLTLVGEDFDKSTFGIVTPKEWLYAKDLDVNILSLRETGILDNLKKKWFQTKACP | C([C@@H](C(=O)O)N)C(=O)O | 0.875 | 6.057992 | N[C@@H](CC(=O)O)C(=O)O | -0.287238 |
GSARLKGITLRIGVIESVPFTIVANVIDTSGRNTTKLTGYVLDLIEYLRDKMGFVADVQLAPPNTSYTGLVLALANGDYDIAIGDITVTSARREIVAFSNSISDNSMRILMRKGTLIDGMDDLKNGKIPYNRIGIRIGTAGEDYYLREISGGSRNFYPLKSRQEMYDSLLAGIIDVSFMDIGTAEYVTNNIYCNLTLVGEDFDKSTFGIVTPKEWLYAKDLDVNILSLRETGILDNLKKKWFQTKACP | C([C@@H](C(=O)O)N)O | 24 | 4.619789 | N[C@@H](CO)C(=O)O | -1.209239 |
LQQPLLVATRVIPPFVLSNKGELSGFSIDLWRSIATQIGIESKLIEYSSVPELISAIKDNKVNLGIAAISITAEREQNFDFSLPIFASGLQIMVRNLESGTGDIRSIDDLPGKVVATTAGSTAATYLREHHISVLEVPKIEEAYKALQTKKADAVVFDAPVLLFYAANEGKGKVEIVGSILREESYGIILPNNSPYRKPINQALLNLKENGTYQSLYDKWFDPKNSLE | C(CC(=O)O)[C@@H](C(=O)O)N | 24.799999 | 4.605548 | N[C@@H](CCC(=O)O)C(=O)O | -1.218369 |
GPMMDGVEGGTAMYGGLETVQYVRTHHQHLCRENQCTSALVKHIKAPLHLVWSLVRRFDQPQKYKPFVSRCTVIGDPEIGSLREVNVKSGLPATTSTERLELLDDEEHILGIKIIGGDHRLKNYSSILTVHPEIIEGRAGTMVIESFVVDVPQGNTKDETCYFVEALIRCNLKSLADVSERLASQDITQ | CC1=CC(=O)CC([C@]1(/C=C/C(=CC(=O)O)C)O)(C)C | 0.66 | 6.180456 | CC(=CC(=O)O)/C=C/[C@@]1(O)C(C)=CC(=O)CC1(C)C | -0.208728 |
MPSELTPEERSELKNSIAEFHTYQLDPGSCSSLHAQRIHAPPELVWSIVRRFDKPQTYKHFIKSCSVEQNFEMRVGCTRDVIVISGLPANTSTERLDILDDERRVTGFSIIGGEHRLTNYKSVTTVHRFEKENRIWTVVLESYVVDMPEGNSEDDTRMFADTVVKLNLQKLATVAEAMARN | Cc1ccc(cc1)CS(=O)(=O)Nc2ccc(c(c2)C3CC3)C#N | 0.087 | 7.060481 | Cc1ccc(CS(=O)(=O)Nc2ccc(C#N)c(C3CC3)c2)cc1 | 0.355437 |
GPMDDSTDSSDNSLALTSPYKTFEVVFIVLVAGSLSLVTIIGNILVMVSIKVNRHLQTVNNYFLFSLACADLIIGVFSMNLYTLYTVIGYWPLGPVVCDLWLALDYVVSNARVMNLLIISFDRYFCVTKPLTYPVKRTTKMAGMMIAAAWVLSFILWAPAILFWQFIVGVRTVEDGECYIQFFSNAAVTFGTAIAAFYLPVIIMTVLYWHISRASKSRIADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDAQKATPPKLEDKSPDSPEMKDFRHGFDILVGQIDDALKLANEGKVKEAQAAAEQLKTTRNAY... | C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)c4ccccc4)C | 0.0064 | 8.19382 | C[N+]1(C)[C@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21 | 1.081997 |
QEPQPEQDPFELSGKWITSYIGSSDLEKIGENAPFQVFMRSIEFDDKESKVYLNFFSKENGICEEFSLIGTKQEGNTYDVNYAGNNKFVVSYASETALIISNINVDEEGDKTIMTGLLGKGTDIEDQDLEKFKEVTRENGIPEENIVNIIERDDCPA | CC(C)Cc1c(nccn1)OC | 0.8 | 6.09691 | COc1nccnc1CC(C)C | -0.262288 |
QEPQPEQDPFELSGKWITSYIGSSDLEKIGENAPFQVFMRSIEFDDKESKVYLNFFSKENGICEEFSLIGTKQEGNTYDVNYAGNNKFVVSYASETALIISNINVDEEGDKTIMTGLLGKGTDIEDQDLEKFKEVTRENGIPEENIVNIIERDDCPA | c1ccc(cc1)C(=O)c2ccccc2 | 3.6 | 5.443697 | O=C(c1ccccc1)c1ccccc1 | -0.681049 |
QEPQPEQDPFELSGKWITSYIGSSDLEKIGENAPFQVFMRSIEFDDKESKVYLNFFSKENGICEEFSLIGTKQEGNTYDVNYAGNNKFVVSYASETALIISNINVDEEGDKTIMTGLLGKGTDIEDQDLEKFKEVTRENGIPEENIVNIIERDDCPA | C[C@H](CCCC(C)(C)O)C=C | 0.8 | 6.09691 | C=C[C@H](C)CCCC(C)(C)O | -0.262288 |
QEPQPEQDPFELSGKWITSYIGSSDLEKIGENAPFQVFMRSIEFDDKESKVYLNFFSKENGICEEFSLIGTKQEGNTYDVNYAGNNKFVVSYASETALIISNINVDEEGDKTIMTGLLGKGTDIEDQDLEKFKEVTRENGIPEENIVNIIERDDCPA | CCCCc1c([se]c(n1)N)CCC | 1.3 | 5.886056 | CCCCc1nc(N)[se]c1CCC | -0.397462 |
QEPQPEQDPFELSGKWITSYIGSSDLEKIGENAPFQVFMRSIEFDDKESKVYLNFFSKENGICEEFSLIGTKQEGNTYDVNYAGNNKFVVSYASETALIISNINVDEEGDKTIMTGLLGKGTDIEDQDLEKFKEVTRENGIPEENIVNIIERDDCPA | c1ccc(cc1)COC(=O)c2ccccc2 | 3.9 | 5.408936 | O=C(OCc1ccccc1)c1ccccc1 | -0.703334 |
KGYSSFQVMYTVGYSLSLAALLLALAILGGLSKLHCTANAIHANLFLSFVLKASAVLFIDGLLRTRYSQKIEDDLSVSTWLSDGAVAACRVAAVFMQYGIVANYCWLLVEGLYLHNLLGLNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYPERSFFSLYLGIGWGAPALFVVPWAVVKCLFENVQCWTSN... | C[C@@H](c1ccc(cc1)C(=O)NCCC(=O)O)n2c(cc(n2)c3cc(cc(c3)Cl)Cl)c4ccc5cc(ccc5c4)OC | 0.00062 | 9.207608 | COc1ccc2cc(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3[C@@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1 | 1.731915 |
MALGSLLALLALLLLWGAVAEGPAKKVLTLEGDLVLGGLFPVHQKGGPAEDCGPVNEHRGIQRLEAMLFALDRINRDPHLLPGVRLGAHILDSCSKDTHALEQALDFVRASLSRGADGSRHICPDGSYATHGDAPTAITGVIGGSYSDVSIQVANLLRLFQIPQISYASTSAKLSDKSRYDYFARTVPPDFFQAKAMAEILRFFNWTYVSTVASEGDYGETGIEAFELEARARNISVATSEKVGRAMSRAAFEGVVRALLQKPSARVAVLFTRSEDARELLAASQRLNASFTWVASDGWGALEEVVAGSEGAAEGAITIE... | C1C[C@]([C@H]2[C@@H]1[C@@H]2C(=O)O)(C(=O)O)N | 0.0717 | 7.144481 | N[C@@]1(C(=O)O)CC[C@H]2[C@H](C(=O)O)[C@H]21 | 0.409288 |
MALGSLLALLALLLLWGAVAEGPAKKVLTLEGDLVLGGLFPVHQKGGPAEDCGPVNEHRGIQRLEAMLFALDRINRDPHLLPGVRLGAHILDSCSKDTHALEQALDFVRASLSRGADGSRHICPDGSYATHGDAPTAITGVIGGSYSDVSIQVANLLRLFQIPQISYASTSAKLSDKSRYDYFARTVPPDFFQAKAMAEILRFFNWTYVSTVASEGDYGETGIEAFELEARARNISVATSEKVGRAMSRAAFEGVVRALLQKPSARVAVLFTRSEDARELLAASQRLNASFTWVASDGWGALEEVVAGSEGAAEGAITIE... | C1CC12C[C@]([C@H]3[C@@H]2[C@@H]3C(=O)O)(C(=O)O)N | 0.26 | 6.585027 | N[C@@]1(C(=O)O)CC2(CC2)[C@H]2[C@H](C(=O)O)[C@H]21 | 0.050633 |
MACPSQCSCSGTEVNCAGKSLASVPAGIPTTTRVLYLNSNQITKLEPGVFDRLANLRELHLWGNQLVSLPPGVFDNLANLEKLWLNSNQLTSLPAGLFDRLVNLEHLGLCCMKLTELPSGAFDKLTRLKQLGLDQNQLKSIPDGAFARLPSLTHVWLHTNPWDCQCTDILYLSGWVAQHSSIVGEGWPWRHSPDSAKCSGTNTPVRAVTEASTSPSKCPG | O=C(NC1C(OC2OC(C(O)C(O)C2O)CO)C(O)C(OC1)CO)C | 45.248867 | 4.344392 | CC(=O)NC1COC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O | -1.38579 |
MACPSQCSCSGTEVNCAGKSLASVPAGIPTTTRVLYLNSNQITKLEPGVFDRLANLRELHLWGNQLVSLPPGVFDNLANLEKLWLNSNQLTSLPAGLFDRLVNLEHLGLCCMKLTELPSGAFDKLTRLKQLGLDQNQLKSIPDGAFARLPSLTHVWLHTNPWDCQCTDILYLSGWVAQHSSIVGEGWPWRHSPDSAKCSGTNTPVRAVTEASTSPSKCPG | C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O | 104.166664 | 3.982271 | OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O | -1.617938 |
MHNHNHNHNHNHNGGENLYFQGASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFSGG | CCS(=O)(=O)c1ccc(cc1)[C@H](C(=O)Nc2cc(cs2)c3cc(cc(c3OC)F)C#N)NC(=O)C | 0.009 | 8.045757 | CCS(=O)(=O)c1ccc([C@@H](NC(C)=O)C(=O)Nc2cc(-c3cc(C#N)cc(F)c3OC)cs2)cc1 | 0.987077 |
MHNHNHNHNHNHNGGENLYFQGASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFSGG | c1ccc(c(c1)Nc2cccc3c2CN(CCO3)S(=O)(=O)c4ccc(cc4)F)F | 0.06 | 7.221849 | O=S(=O)(c1ccc(F)cc1)N1CCOc2cccc(Nc3ccccc3F)c2C1 | 0.458886 |
GGGLAPAEVPKGDRTAGSPPRTISPPPCQGPIEIKETFKYINTVVSCLVFVLGIIGNSTLLYIIYKNKCMRNGPNILIASLALGDLLHIVIAIPINVYKLLAEDWPFGAEMCKLVPFIQKASVGITVLSLCALSIDRYRAVASWSRIKGIGVPKWTAVEIVLIWVVSVVLAVPEAIGFDIITMDYKGSYLRICLLHPVQKTAFMQFYATAKDWWLFSFYFCLPLAITAFFYTLMTCEMLRKNIFEMLRIDEGGGSGGDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQ... | Cc1cccc(c1NC(=O)CCOc2c(c(nc(n2)c3ncccn3)NS(=O)(=O)c4ccc(cc4)C(C)(C)C)Oc5ccccc5OC)C | 0.15 | 6.823909 | COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCC(=O)Nc1c(C)cccc1C | 0.203776 |
RSPWARWFPKTLPCDVTLDVSKNHVIVDCTDKHLTEIPGGIPTNTTNLTLTINHIPDISPASFHRLVHLVEIDFRCNCVPIRLGSKSNMCPRRLQIKPRSFSGLTYLKSLYLDGNQLLEIPQGLPPSLQLLSLEANNIFSIRKEQLTELANIEILYLGQNCYYRNPCYVSYSIEKDAFLNLTKLKVLSLKDNNVTTVPTVLPSTLTELYLYNNMIAEIQEDDFNNLNQLQILDLSGNCPRCYNAPFPCTPCKNNSPLQIPVNAFDALTELKVLRLHSNSLQHVPPRWFKNINNLQELDLSQNFLAKEIGDAKFLHFLPNL... | CCOCc1nc2c(n1CC(C)(C)O)c3ccccc3nc2N | 0.49 | 6.309804 | CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O | -0.125806 |
RSPWARWFPKTLPCDVTLDVSKNHVIVDCTDKHLTEIPGGIPTNTTNLTLTINHIPDISPASFHRLVHLVEIDFRCNCVPIRLGSKSNMCPRRLQIKPRSFSGLTYLKSLYLDGNQLLEIPQGLPPSLQLLSLEANNIFSIRKEQLTELANIEILYLGQNCYYRNPCYVSYSIEKDAFLNLTKLKVLSLKDNNVTTVPTVLPSTLTELYLYNNMIAEIQEDDFNNLNQLQILDLSGNCPRCYNAPFPCTPCKNNSPLQIPVNAFDALTELKVLRLHSNSLQHVPPRWFKNINNLQELDLSQNFLAKEIGDAKFLHFLPNL... | c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N | 1 | 6 | Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 | -0.324415 |
MESLPVIAAPSMWTRPQIRDFKEKIRQDSDSVITVGRGEVVTVRVPTHEEGSYLFWEFATDNYDIGFGVYFEWTDSPNTAVSVHVSESSEHDDEEEEENISSEEKAKKNANKPVLDEIVPVYRRDCHEEVYAGSHQYPGRGVYLLKFDNSYSLWRSKSVYYRVYYTR | C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O | 0.17 | 6.769551 | OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O | 0.168928 |
GSNRSLIVTTILEEPYVLFKKSDKPLYGNDRFEGYCIDLLRELSTILGFTYEIRLVEDGKYGAQDDVNGQWNGMVRELIDHKADLAVAPLTITYVREKVIDFSKPFMTLGISILYRKGTPIDSADDLAKQTKIEYGAVEDGSTMTFFKKSKISTYDKMWAFMSSRRQSVLVKSSEEGIQRVLTSDYALLMESTTIEFVTQRNCNLTQIGGLIDSKGYGVGTPMGSPYRDKITIAILQLQEEGKLHMMKEKWWRGNGCPE | C1C[C@H]2CN[C@@H](C[C@H]2C[C@H]1CN3CC(C[C@H]3C(=O)O)(F)F)C(=O)O | 0.03 | 7.522879 | O=C(O)[C@@H]1C[C@H]2C[C@@H](CN3CC(F)(F)C[C@H]3C(=O)O)CC[C@H]2CN1 | 0.65187 |
GSNRSLIVTTILEEPYVLFKKSDKPLYGNDRFEGYCIDLLRELSTILGFTYEIRLVEDGKYGAQDDVNGQWNGMVRELIDHKADLAVAPLTITYVREKVIDFSKPFMTLGISILYRKGTPIDSADDLAKQTKIEYGAVEDGSTMTFFKKSKISTYDKMWAFMSSRRQSVLVKSSEEGIQRVLTSDYALLMESTTIEFVTQRNCNLTQIGGLIDSKGYGVGTPMGSPYRDKITIAILQLQEEGKLHMMKEKWWRGNGCPE | C1[C@@H]2[C@@H]([C@@H]([C@@H](CO2)O)O)O[C@@]1(C[C@@H](C(=O)O)N)C(=O)O | 0.033 | 7.481486 | N[C@@H](C[C@]1(C(=O)O)C[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O1)C(=O)O | 0.625334 |
GSNRSLIVTTILEEPYVLFKKSDKPLYGNDRFEGYCIDLLRELSTILGFTYEIRLVEDGKYGAQDDVNGQWNGMVRELIDHKADLAVAPLTITYVREKVIDFSKPFMTLGISILYRKGTPIDSADDLAKQTKIEYGAVEDGSTMTFFKKSKISTYDKMWAFMSSRRQSVLVKSSEEGIQRVLTSDYALLMESTTIEFVTQRNCNLTQIGGLIDSKGYGVGTPMGSPYRDKITIAILQLQEEGKLHMMKEKWWRGNGCPE | C([C@@H](C(=O)O)N)N1C(=O)NC(=O)O1 | 0.253 | 6.596879 | N[C@@H](Cn1oc(=O)[nH]c1=O)C(=O)O | 0.058232 |
GSNRSLIVTTILEEPYVLFKKSDKPLYGNDRFEGYCIDLLRELSTILGFTYEIRLVEDGKYGAQDDVNGQWNGMVRELIDHKADLAVAPLTITYVREKVIDFSKPFMTLGISILYRKGTPIDSADDLAKQTKIEYGAVEDGSTMTFFKKSKISTYDKMWAFMSSRRQSVLVKSSEEGIQRVLTSDYALLMESTTIEFVTQRNCNLTQIGGLIDSKGYGVGTPMGSPYRDKITIAILQLQEEGKLHMMKEKWWRGNGCPE | C(CC(=O)O)[C@@H](C(=O)O)N | 1.4 | 5.853872 | N[C@@H](CCC(=O)O)C(=O)O | -0.418095 |
GSNRSLIVTTILEEPYVLFKKSDKPLYGNDRFEGYCIDLLRELSTILGFTYEIRLVEDGKYGAQDDVNGQWNGMVRELIDHKADLAVAPLTITYVREKVIDFSKPFMTLGISILYRKGTPIDSADDLAKQTKIEYGAVEDGSTMTFFKKSKISTYDKMWAFMSSRRQSVLVKSSEEGIQRVLTSDYALLMESTTIEFVTQRNCNLTQIGGLIDSKGYGVGTPMGSPYRDKITIAILQLQEEGKLHMMKEKWWRGNGCPE | CC(=C)[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O | 0.0646 | 7.189767 | C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O | 0.43832 |
AASPVQYLRWGDPAPIAAVVFACLGLLATLFVTVVFIIYRDTPVVKSSSRELCYIILAGICLGYLCTFCLIAKPKQIYCYLQRIGIGLSPAMSYSALVTKTYRAARILAMSKKNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYKICTKKPRFMSACAQLVIAFILICIQLGIIVALFIMEPPDIMHDYPS... | Cc1cccc(n1)C#Cc2cccc(c2)OC | 0.008 | 8.09691 | COc1cccc(C#Cc2cccc(C)n2)c1 | 1.01987 |
GSSHHHHHHLEVLFQGPVNALVSHLLVVEPEKLYAMPDPAGPDGHLPAVATLSDLFDREIVVTISWAKSIPGFSSLSLSDQMSVLQSVWMEVLVLGVAQRSLPLQDELAFAEDLVLDEEGARAAGLGELGAALLQLVRRLQALRLEREEYVLLKALALANSDSVHIEDAEAVEQLREALHEALLEYEAGRAGPGGGAERRRAGRLLLTLPLLRQTAGKVLAHFYGVKLEGKVPMHKLFLEMLEAMMD | Cc1ccc(cc1)n2cc(c3c2cccc3)CNCC4CCCCC4 | 0.19 | 6.721246 | Cc1ccc(-n2cc(CNCC3CCCCC3)c3ccccc32)cc1 | 0.137961 |
GSGQDIQLIPPLINLLMSIEPDVIYAGHDNTKPDTSSSLLTSLNQLGERQLLSVVKWSKSLPGFRNLHIDDQITLIQYSWMSLMVFGLGWRSYKHVSGQMLYFAPDLILNEQRMKESSFYSLCLTMWQIPQEFVKLQVSQEEFLCMKVLLLLNTIPLEGLRSQTQFEEMRSSYIRELIKAIGLRQKGVVSSSQRFYQLTKLLDNLHDLVKQLHLYCLNTFIQSRALSVEFPEMMSEVIAAQLPKILAGMVKPLLFHKK | CC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)c5ccc(cc5)N(C)C)C)OC(=O)C | 0.000038 | 10.420217 | CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C | 2.509292 |
GSGQDIQLIPPLINLLMSIEPDVIYAGHDNTKPDTSSSLLTSLNQLGERQLLSVVKWSKSLPGFRNLHIDDQITLIQYSWMSLMVFGLGWRSYKHVSGQMLYFAPDLILNEQRMKESSFYSLCLTMWQIPQEFVKLQVSQEEFLCMKVLLLLNTIPLEGLRSQTQFEEMRSSYIRELIKAIGLRQKGVVSSSQRFYQLTKLLDNLHDLVKQLHLYCLNTFIQSRALSVEFPEMMSEVIAAQLPKILAGMVKPLLFHKK | C[C@]12C[C@@H](C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(COC)OC)c5ccc(cc5)C=NO | 0.001 | 9 | COC[C@]1(OC)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(C=NO)cc3)C[C@@]21C | 1.598822 |
RPQGATVSLWETVQKWREYRRQCQRSLTEDPPPATDLFCNRTFDEYACWPDGEPGSFVNVSCPWYLPWASSVPQGHVYRFCTAEGLWLQKDNSSLPWRDLSECEESKRGERSSPEEQLLFLY | CCCCCCCCOCCOCCOCCOCCOCCOCCO | 0.357 | 6.447332 | CCCCCCCCOCCOCCOCCOCCOCCOCCO | -0.03764 |
METCENVDCGPGKKCRMNKKNKPRCVCAPDCSNITWKGPVCGLDGKTYRNECALLKARCKEQPELEVQYQGKCK | C1(C(C(C(C(C1OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O | 0.01 | 8 | O=S(=O)(O)OC1C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C1OS(=O)(=O)O | 0.957743 |
TPEVGELIEKVRKAHQETFPALCQLGKYTTNNSSEQRVSLDIDLWDKFSELSTKCIIKTVEFAKQLPGFTTLTIADQITLLKAACLDILILRICTRYTPEQDTMTFSDGLTLNRTQMHNAGFGPLTDLVFAFANQLLPLEMDDAETGLLSAICLICGDRQDLEQPDRVDMLQEPLLEALKVYVRKRRPSRPHMFPKMLMKITDLRSISAKGAERVITLKMEIPGSMPPLIQEMLENSEGLDTLSGQ | CC(C)(C)c1cccc(c1)c2cc(nn2c3ccc(cc3)S(=O)(=O)C)c4ccc(cc4)C(=O)O | 0.0018 | 8.744727 | CC(C)(C)c1cccc(-c2cc(-c3ccc(C(=O)O)cc3)nn2-c2ccc(S(C)(=O)=O)cc2)c1 | 1.435172 |
GSHMGEGEGVQLTAAQELMIQQLVAAQLQCNKRSFSDQPKVTPWPLGADPQSRDARQQRFAHFTELAIISVQEIVDFAKQVPGFLQLGREDQIALLKASTIEIMLLETARRYNHETECITFLKDFTYSKDDFHRAGLQVEFINPIFEFSRAMRRLGLDDAEYALLIAINIFSADRPNVQEPGRVEALQQPYVEALLSYTRIKRPQDQLRFPRMLMKLVSLRTLSSVHSEQVFALRLQDKKLPPLLSEIWDVHE | CS(=O)(=O)c1cccc(c1)Oc2cccc(c2)c3ccnc4c3cccc4C(F)(F)F | 0.0028 | 8.552842 | CS(=O)(=O)c1cccc(Oc2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1 | 1.312158 |
GSHMGEGEGVQLTAAQELMIQQLVAAQLQCNKRSFSDQPKVTPWPLGADPQSRDARQQRFAHFTELAIISVQEIVDFAKQVPGFLQLGREDQIALLKASTIEIMLLETARRYNHETECITFLKDFTYSKDDFHRAGLQVEFINPIFEFSRAMRRLGLDDAEYALLIAINIFSADRPNVQEPGRVEALQQPYVEALLSYTRIKRPQDQLRFPRMLMKLVSLRTLSSVHSEQVFALRLQDKKLPPLLSEIWDVHE | CC(C)(c1ccccc1Cl)c2nc(cn2c3ccc(cc3)c4cccc(c4)S(=O)(=O)C)C(C)(C)O | 0.014 | 7.853872 | CC(C)(O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(C(C)(C)c2ccccc2Cl)n1 | 0.864063 |
GSHMGEGEGVQLTAAQELMIQQLVAAQLQCNKRSFSDQPKVTPWPLGADPQSRDARQQRFAHFTELAIISVQEIVDFAKQVPGFLQLGREDQIALLKASTIEIMLLETARRYNHETECITFLKDFTYSKDDFHRAGLQVEFINPIFEFSRAMRRLGLDDAEYALLIAINIFSADRPNVQEPGRVEALQQPYVEALLSYTRIKRPQDQLRFPRMLMKLVSLRTLSSVHSEQVFALRLQDKKLPPLLSEIWDVHE | c1ccc(cc1)Cc2cnc3c(c2c4cccc(c4)OCc5ccc(cc5)CC(=O)O)cccc3C(F)(F)F | 0.79 | 6.102373 | O=C(O)Cc1ccc(COc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1 | -0.258786 |
GSHMGEGEGVQLTAAQELMIQQLVAAQLQCNKRSFSDQPKVTPWPLGADPQSRDARQQRFAHFTELAIISVQEIVDFAKQVPGFLQLGREDQIALLKASTIEIMLLETARRYNHETECITFLKDFTYSKDDFHRAGLQVEFINPIFEFSRAMRRLGLDDAEYALLIAINIFSADRPNVQEPGRVEALQQPYVEALLSYTRIKRPQDQLRFPRMLMKLVSLRTLSSVHSEQVFALRLQDKKLPPLLSEIWDVHE | CC(C)N1C(=O)C(=C(S1(=O)=O)c2ccccc2)NC3CCN(CC3)c4c(cc(cn4)CC(=O)O)Cl | 1.6 | 5.79588 | CC(C)N1C(=O)C(NC2CCN(c3ncc(CC(=O)O)cc3Cl)CC2)=C(c2ccccc2)S1(=O)=O | -0.455272 |
GSHMGEGEGVQLTAAQELMIQQLVAAQLQCNKRSFSDQPKVTPWPLGADPQSRDARQQRFAHFTELAIISVQEIVDFAKQVPGFLQLGREDQIALLKASTIEIMLLETARRYNHETECITFLKDFTYSKDDFHRAGLQVEFINPIFEFSRAMRRLGLDDAEYALLIAINIFSADRPNVQEPGRVEALQQPYVEALLSYTRIKRPQDQLRFPRMLMKLVSLRTLSSVHSEQVFALRLQDKKLPPLLSEIWDVHE | CC(C)(c1cn(c(n1)C(C)(C)c2c(cccc2Cl)Cl)c3ccc(cc3F)c4cc(c(c(c4)S(=O)(=O)C)CO)F)O | 0.012 | 7.920819 | CC(C)(O)c1cn(-c2ccc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)cc2F)c(C(C)(C)c2c(Cl)cccc2Cl)n1 | 0.906981 |
GSHMGEGEGVQLTAAQELMIQQLVAAQLQCNKRSFSDQPKVTPWPLGADPQSRDARQQRFAHFTELAIISVQEIVDFAKQVPGFLQLGREDQIALLKASTIEIMLLETARRYNHETECITFLKDFTYSKDDFHRAGLQVEFINPIFEFSRAMRRLGLDDAEYALLIAINIFSADRPNVQEPGRVEALQQPYVEALLSYTRIKRPQDQLRFPRMLMKLVSLRTLSSVHSEQVFALRLQDKKLPPLLSEIWDVHE | c1ccc(cc1)CCCCNC2=C(C(=O)N(C2=O)Cc3ccccc3)Cc4ccccc4 | 0.79 | 6.102373 | O=C1C(Cc2ccccc2)=C(NCCCCc2ccccc2)C(=O)N1Cc1ccccc1 | -0.258786 |
MGSSHHHHHHSSGLVPRGSHMTSSNDISLASKDPTTFPLGCSPDITTPKKGLSMELYSYDFRKKGSYPCWDAAYLDPNYPRTGYKSHRLLAKVDGVTGNINFYYHATKGCTPQLGHLPASYNYPKPLTMTNFTMLLYGYFRPKVTGFHTFTISADDLLFVNFGAGNAFDCCRRDSSADHFGNYQAYAIWGSKTAKDELTVHLDAGVYYPIRLFYNNREYDGALSFTFKTESNENTVSDFSEYFFSLDDTEEGCPGLISYDSS | O=C(NC1C(O)C(O)C(CO)OC1OC1C(O)C(CO)OCC1O)C | 0.85 | 6.070581 | CC(=O)NC1C(OC2C(O)COC(CO)C2O)OC(CO)C(O)C1O | -0.279167 |
MGSSHHHHHHSSGLVPRGSHMTSSNDISLASKDPTTFPLGCSPDITTPKKGLSMELYSYDFRKKGSYPCWDAAYLDPNYPRTGYKSHRLLAKVDGVTGNINFYYHATKGCTPQLGHLPASYNYPKPLTMTNFTMLLYGYFRPKVTGFHTFTISADDLLFVNFGAGNAFDCCRRDSSADHFGNYQAYAIWGSKTAKDELTVHLDAGVYYPIRLFYNNREYDGALSFTFKTESNENTVSDFSEYFFSLDDTEEGCPGLISYDSS | O=C(NC1C(O)C(O)C(CO)OC1OC1C(O)C(CO)OCC1O)C | 2.1 | 5.677781 | CC(=O)NC1C(OC2C(O)COC(CO)C2O)OC(CO)C(O)C1O | -0.530983 |
DYKDDDDGAPADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDAQKATPPKLEDKSPDSPEMKDFRHGFDILVGQIDDALKLANEGKVKEAQAAAEQLKTTRNAYIQKYLPCFRPTNITLEERRLIASPWFAASFCVVGLASNLLALSVLAGARQGGSHTRSSFLTFLCGLVLTDFLGLLVTGTIVVSQHAALFEWHAVDPGCRLCRFMGVVMIFFGLSPLLLGAAMASERYLGITRPFSRPAVASQRRAWATVGLVWAAALALGLLPLLGVGRYTVQYPGSWCFLTLGAESGDVAFGLLFSMLGGLSVGLSFL... | c1ccc2c(c1)c3c(n2CCC(=O)O)CC[C@H](C3)NS(=O)(=O)c4ccc(cc4)F | 0.011 | 7.958607 | O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2 | 0.931207 |
PQAIKCVVVGDGAVGKTCLLISYTTNAFPGEYIPTVFDNYSANVMVDGKPVNLGLWDTAGLEDYDRLRPLSYPQTDVFLICFSLVSPASFENVRAKWYPEVRHHCPNTPIILVGTKLDLRDDKDTIEKLKEKKLTPITYPQGLAMAKEIGAVKYLECSALTQRGLKTVFDEAIRAVLCPPPVKKRKRKCLLL | c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N | 2.7 | 5.568636 | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | -0.600953 |
RKEAVIIMNVAAHHGSELNGELLLNSIQQAGFIFGDMNIYHRHLSPDGSGPALFSLANMVKPGTFDPEMKDFTTPGVTIFMQVPSYGDELQNFKLMLQSAQHIADEVGGVVLDDQRRMMTPQKLREYQDIIREVKDANA | Cc1ccc(cc1Cl)Nc2nccc(n2)c3ccnc(c3)N4CCN(CC4)CCN | 12 | 4.920819 | Cc1ccc(Nc2nccc(-c3ccnc(N4CCN(CCN)CC4)c3)n2)cc1Cl | -1.016255 |
RKEAVIIMNVAAHHGSELNGELLLNSIQQAGFIFGDMNIYHRHLSPDGSGPALFSLANMVKPGTFDPEMKDFTTPGVTIFMQVPSYGDELQNFKLMLQSAQHIADEVGGVVLDDQRRMMTPQKLREYQDIIREVKDANA | CC(=O)N(C)c1cccc(c1)c2nnc3n2nc(cc3)c4ccccc4 | 83.099998 | 4.080399 | CC(=O)N(C)c1cccc(-c2nnc3ccc(-c4ccccc4)nn23)c1 | -1.555031 |
GIDPFTMIKEFNTQTTLNVGLEALWAAQSKDITLVVPKVLPNIVKDVQVIEGDGGVGTKLIFNFLPGIAPVNYQREVITEYDELSHTIGLQVVEGGYLNQGLSYYKTTFQFSAISENKTLVNVKISYDHESELIEEKVKPTKTSESTLFYLGQLEKFLLNGA | C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O | 13.4 | 4.872895 | C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O | -1.046978 |
MGHHHHHHGSDPNEAVREFAKEIDVSFVKIEEVIGAGEFGEVYKGRLKLPGKREIYVAIKTLKAGYSEKQRRDFLSEASIMGQFDHRNIIRLEGVVTKSRPVMIITEFMENGALDSFLRQNDGQFTVIQLVGMLRGIAAGMKYLSEMNYVHRDLAARNILVNSNLVCKVSDFGLSRYLQDDTSDPTYTSSLGGKIPVRWTAPEAIAYRKFTSASDVWSYGIVMWEVMSFGERPYWDMSNQDVINAIEQDYRLPPPMDCPAALHQLMLDCWQKDRNSRPRFAEIVNTLDKMIRNPASLKTVATITA | c1cc2c(cc1NC(=O)CCl)ncnc2Nc3cc(ccc3Cl)O | 0.22 | 6.657578 | O=C(CCl)Nc1ccc2c(Nc3cc(O)ccc3Cl)ncnc2c1 | 0.097144 |
MALKMLTRLQVLTLALFSKGFLLSLGDHNFLRREIKIEGDLVLGGLFPINEKGTGTEECGRINEDRGIQRLEAMLFAIDEINKDDYLLPGVKLGVHILDTCSRDTYALEQSLEFVRASLTKVDEAEYMCPDGSYAIQENIPLLIAGVIGGSYSSVSIQVANLLRLFQIPQISYASTSAKLSDKSRYDYFARTVPPDFYQAKAMAEILRFFNWTYVSTVASEGDYGETGIEAFEQEARLRNISIATAEKVGRSNIRKSYDSVIRELLQKPNARVVVLFMRSDDSRELIAAASRANASFTWVASDGWGAQESIIKGSEHVAY... | C1C[C@]([C@H]2[C@@H]1[C@@H]2C(=O)O)(C(=O)O)N | 0.107 | 6.970616 | N[C@@]1(C(=O)O)CC[C@H]2[C@H](C(=O)O)[C@H]21 | 0.297827 |
MSGSVSGCGSGGCSIVWFRRDLRVEDNPALAAAVRAGPVIALFVWAPEEEGHYHPGRVSRWWLKNSLAQLDSSLRSLGTCLITKRSTDSVASLLDVVKSTGASQIFFNHLYDPLSLVRDHRAKDVLTAQGIAVRSFNADLLYEPWEVTDELGRPFSMFAAFWERCLSMPYDPESPLLPPKKIISGDVSKCVADPLVFEDDSEKGSNALLARAWSPGWSNGDKALTTFINGPLLEYSKNRRKADSATTSFLSPHLHFGEVSVRKVFHLVRIKQVAWANEGNEAGEESVNLFLKSIGLREYSRYISFNHPYSHERPLLGHLK... | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N | 75 | 4.124939 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O | -1.526477 |
GSRTDLLNVCMDAKHHKTKPGPEDKLHDQCSPWKKNACCTASTSQELHKDTSRLYNFNWDHCGKMEPACKRHFIQDTCLYECSPNLGPWIQQVNQSWRKERFLDVPLCKEDCQRWWEDCHTSHTCKSNWHRGWDWTSGVNKCPAGALCRTFESYFPTPAALCEGLWSHSYKVSNYSRGSGRCIQMWFDSAQGNPNEEVARFYAAAMH | c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc2cnc3c(n2)C(=O)N=C(N3)N | 0.0027 | 8.568636 | Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1 | 1.322284 |
GSRTDLLNVCMDAKHHKTKPGPEDKLHDQCSPWKKNACCTASTSQELHKDTSRLYNFNWDHCGKMEPACKRHFIQDTCLYECSPNLGPWIQQVNQSWRKERFLDVPLCKEDCQRWWEDCHTSHTCKSNWHRGWDWTSGVNKCPAGALCRTFESYFPTPAALCEGLWSHSYKVSNYSRGSGRCIQMWFDSAQGNPNEEVARFYAAAMH | CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O | 0.04 | 7.39794 | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 | 0.571775 |
GSRTDLLNVCMDAKHHKTKPGPEDKLHDQCSPWKKNACCTASTSQELHKDTSRLYNFNWDHCGKMEPACKRHFIQDTCLYECSPNLGPWIQQVNQSWRKERFLDVPLCKEDCQRWWEDCHTSHTCKSNWHRGWDWTSGVNKCPAGALCRTFESYFPTPAALCEGLWSHSYKVSNYSRGSGRCIQMWFDSAQGNPNEEVARFYAAAMH | c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc2cnc3c(n2)c(nc(n3)N)N | 0.144 | 6.841638 | Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1 | 0.215141 |
MHNHNHNHNHNHNGGENLYFQGTPSPVMVLENIEPEIVYAGYDSSKPDTAENLLSTLNRLAGKQMIQVVKWAKVLPGFKNLPLEDQITLIQYSWMSLLSFALSWRSYKHTNSQFLYFAPDLVFNEEKMHQSAMYELCQGMHQISLQFVRLQLTFEEYTIMKVLLLLSTIPKDGLKSQAAFEEMRTNYIKELRKMVTKSPNNSGQSWQRFYQLTKLLDSMHDLVSDLLEFCFYTFRESHALKVEFPAMLVEIISDQLPKVESGNAKPLYFHRKGGSLVPRGSGGGSGGSGGPQAQQKSLLQQLLTE | Cc1c(c(on1)COc2cccc(c2F)F)c3ccc(cc3)CNS(=O)(=O)C4(CC4)C | 0.016 | 7.79588 | Cc1noc(COc2cccc(F)c2F)c1-c1ccc(CNS(=O)(=O)C2(C)CC2)cc1 | 0.826886 |
MHNHNHNHNHNHNGGENLYFQGTPSPVMVLENIEPEIVYAGYDSSKPDTAENLLSTLNRLAGKQMIQVVKWAKVLPGFKNLPLEDQITLIQYSWMSLLSFALSWRSYKHTNSQFLYFAPDLVFNEEKMHQSAMYELCQGMHQISLQFVRLQLTFEEYTIMKVLLLLSTIPKDGLKSQAAFEEMRTNYIKELRKMVTKSPNNSGQSWQRFYQLTKLLDSMHDLVSDLLEFCFYTFRESHALKVEFPAMLVEIISDQLPKVESGNAKPLYFHRKGGSLVPRGSGGGSGGSGGPQAQQKSLLQQLLTE | Cc1c-2c(on1)COc3cccc(c3)CCCS(=O)(=O)NCc4ccc2cc4 | 0.05 | 7.30103 | Cc1noc2c1-c1ccc(cc1)CNS(=O)(=O)CCCc1cccc(c1)OC2 | 0.509648 |
MHNHNHNHNHNHNGGENLYFQGTPSPVMVLENIEPEIVYAGYDSSKPDTAENLLSTLNRLAGKQMIQVVKWAKVLPGFKNLPLEDQITLIQYSWMSLLSFALSWRSYKHTNSQFLYFAPDLVFNEEKMHQSAMYELCQGMHQISLQFVRLQLTFEEYTIMKVLLLLSTIPKDGLKSQAAFEEMRTNYIKELRKMVTKSPNNSGQSWQRFYQLTKLLDSMHDLVSDLLEFCFYTFRESHALKVEFPAMLVEIISDQLPKVESGNAKPLYFHRKGGSLVPRGSGGGSGGSGGPQAQQKSLLQQLLTE | Cc1c(c(on1)C)c2ccc(cc2)CNS(=O)(=O)c3ccccc3 | 0.25 | 6.60206 | Cc1noc(C)c1-c1ccc(CNS(=O)(=O)c2ccccc2)cc1 | 0.061553 |
GFARLKRSLLKTKENLGSGFISLFRGKKIDDDLFEELEEQLLIADVGVETTRKIITNLTEGASRKQLRDAEALYGLLKEEMGEILAKVDEPLNVEGKAPFVILMVGVNGVGKTTTIGKLARQFEQQGKSVMLAAGDTFRAAAVEQLQVWGQRNNIPVIAQHTGADSASVIFDAIQAAKARNIDVLIADTAGRLQNKSHLMEELKKIVRVMKKLDVEAPHEVMLTIDASTGQNAVSQAKLFHEAVGLTGITLTKLDGTAKGGVIFSVADQFGIPIRYIGVGERIEDLRPFKADDFIEALFARED | c1cc(cc2c1cc[nH]2)C#N | 100 | 4 | N#Cc1ccc2cc[nH]c2c1 | -1.606573 |
GFARLKRSLLKTKENLGSGFISLFRGKKIDDDLFEELEEQLLIADVGVETTRKIITNLTEGASRKQLRDAEALYGLLKEEMGEILAKVDEPLNVEGKAPFVILMVGVNGVGKTTTIGKLARQFEQQGKSVMLAAGDTFRAAAVEQLQVWGQRNNIPVIAQHTGADSASVIFDAIQAAKARNIDVLIADTAGRLQNKSHLMEELKKIVRVMKKLDVEAPHEVMLTIDASTGQNAVSQAKLFHEAVGLTGITLTKLDGTAKGGVIFSVADQFGIPIRYIGVGERIEDLRPFKADDFIEALFARED | COc1cc(c(cc1Br)OC)N | 480 | 3.318759 | COc1cc(Br)c(OC)cc1N | -2.043302 |
GPNTTLVVTTILENPYLMLKGNHQDMEGNDRYEGFCVDMLKELAEILRFNYKIRLVGDGVYGVPEANGTWTGMVGELIARKADLAVAGLTITAEREKVIDFSKPFMTLGISILYRKGTPIESVDDLADQTAIEYGTIHGGSSMTFFQNSRYQTYQRMWNYMYSKQPSVFVKSTEEGIARVLNSNYAFLLESTMNEYYRQRNCNLTQIGGLLDTKGYGIGMPVGSVFRDEFDLAILQLQENNRLEILKRKWWEGGKCP | CC(=C)[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O | 0.0019 | 8.721247 | C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O | 1.420119 |
LKDSLRPKLSEEQQHIIAILLDAHHKTYDPTYADFRDFRPPVRMDGSTGSVTLDLSPLSMLPHLADLVSYSIQKVIGFAKMIPGFRDLTSDDQIVLLKSSAIEVIMLRSNQSFTMDDMSWDCGSQDYKYDVTDVSKAGHTLELIEPLIKFQVGLKKLNLHEEEHVLLMAICIVSPDRPGVQDAKLVEAIQDRLSNTLQTYIRCRHPPPGSHQLYAKMIQKLADLRSLNEEHSKQYRSLSFQPENSMKLTPLVLEVFGNEISLVPRGSMAISDPNSSSVDKLAAALEHHHHHH | C/C(=C/1CC[C@@H]2[C@@]1(CCC/C2=CC=C3C[C@H](C(=C)[C@@H](C3)O)O)C)/CCCC(C)(C)O | 0.00008 | 10.09691 | C=C1[C@H](O)CC(=CC=C2CCC[C@]3(C)/C(=C(/C)CCCC(C)(C)O)CC[C@@H]23)C[C@H]1O | 2.302027 |
LKDSLRPKLSEEQQHIIAILLDAHHKTYDPTYADFRDFRPPVRMDGSTGSVTLDLSPLSMLPHLADLVSYSIQKVIGFAKMIPGFRDLTSDDQIVLLKSSAIEVIMLRSNQSFTMDDMSWDCGSQDYKYDVTDVSKAGHTLELIEPLIKFQVGLKKLNLHEEEHVLLMAICIVSPDRPGVQDAKLVEAIQDRLSNTLQTYIRCRHPPPGSHQLYAKMIQKLADLRSLNEEHSKQYRSLSFQPENSMKLTPLVLEVFGNEISLVPRGSMAISDPNSSSVDKLAAALEHHHHHH | C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CCC/C2=CC=C/3C[C@H](C[C@@H](C3=C)O)O)C | 0.00037 | 9.431798 | C=C1C(=CC=C2CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)C[C@@H]1O | 1.875638 |
LKDSLRPKLSEEQQHIIAILLDAHHKTYDPTYADFRDFRPPVRMDGSTGSVTLDLSPLSMLPHLADLVSYSIQKVIGFAKMIPGFRDLTSDDQIVLLKSSAIEVIMLRSNQSFTMDDMSWDCGSQDYKYDVTDVSKAGHTLELIEPLIKFQVGLKKLNLHEEEHVLLMAICIVSPDRPGVQDAKLVEAIQDRLSNTLQTYIRCRHPPPGSHQLYAKMIQKLADLRSLNEEHSKQYRSLSFQPENSMKLTPLVLEVFGNEISLVPRGSMAISDPNSSSVDKLAAALEHHHHHH | C/C(=C1/CC[C@@H]2[C@@]1(CCC/C2=CC=C3C[C@H](C(=C)[C@@H](C3)O)O)C)/CCCC(C)(C)O | 0.0004 | 9.39794 | C=C1[C@H](O)CC(=CC=C2CCC[C@]3(C)/C(=C(\C)CCCC(C)(C)O)CC[C@@H]23)C[C@H]1O | 1.853933 |
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.