id int64 0 5.66M | category stringclasses 1
value | task stringclasses 15
values | dataset stringclasses 59
values | label_name stringclasses 638
values | split stringclasses 1
value | prompt stringlengths 43 34.5k | Y float64 -326.46 10M | __index_level_0__ int64 0 5.66M |
|---|---|---|---|---|---|---|---|---|
100 | single_pred | DTI | BindingDB | null | train | Given the SMILES COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1 and the target amino acid sequence HHSTVADGLITTLHYPAPKRNKPTVYGVSPNYDKWEMERTDITMKHKLGGGQYGKVYEGVWKKYSLTVAVKTLKEDTMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLLDYLRECNRQEVNAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSRLMTGDTYTAHAGAKFPIKW... | 10,000 | 100 |
101 | single_pred | DTI | BindingDB | null | train | Given the SMILES COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1 and the target amino acid sequence HHSTVADGLITTLHYPAPKRNKPTVYGVSPNYDKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKEDTMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLLDYLRECNRQEVNAVVLLYMATQISSATEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSRLMTGDTYTAHAGAKFPIKW... | 10,000 | 101 |
102 | single_pred | DTI | BindingDB | null | train | Given the SMILES COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1 and the target amino acid sequence HHSTVADGLITTLHYPAPKRNKPTVYGVSPNYDKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKEDTMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLLDYLRECNRQEVNAVVLLYMATQISSAMEYLEKKNVIHRDLAARNCLVGENHLVKVADFGLSRLMTGDTYTAHAGAKFPIKW... | 7,000 | 102 |
103 | single_pred | DTI | BindingDB | null | train | Given the SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C and the target amino acid sequence HHSTVADGLITTLHYPAPKRNKPTVYGVSPNYDKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKEDTMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLLDYLRECNRQEVNAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSRLMTGDTYTAPAGAKFPIKWTAPESLA... | 900 | 103 |
104 | single_pred | DTI | BindingDB | null | train | Given the SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C and the target amino acid sequence HHSTVADGLITTLHYPAPKRNKPTVYGVSPNYDKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKEDTMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIIIEFMTYGNLLDYLRECNRQEVNAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSRLMTGDTYTAHAGAKFPIKWTAPESLA... | 200 | 104 |
105 | single_pred | DTI | BindingDB | null | train | Given the SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C and the target amino acid sequence MRGARGAWDFLCVLLLLLRVQTGSSQPSVSPGEPSPPSIHPGKSDLIVRVGDEIRLLCTDPGFVKWTFEILDETNENKQNEWITEKAEATNTGKYTCTNKHGLSNSIYVFVRDPAKLFLVDRSLYGKEDNDTLVRCPLTDPEVTNYSLKGCQGKPLPKDLRFIPDPKAGIMIKSVKRAYHRLCLHCSVDQEGKSVLSEKFILKVRPAFKAVP... | 3 | 105 |
106 | single_pred | DTI | BindingDB | null | train | Given the SMILES COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1 and the target amino acid sequence HHSTVADGLITTLHYPAPKRNKPTVYGVSPNYDKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKEDTMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLLDYLRECNRQEVNAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSRLMTGDTYTAPAGAKFPIKW... | 10,000 | 106 |
107 | single_pred | DTI | BindingDB | null | train | Given the SMILES COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1 and the target amino acid sequence HHSTVADGLITTLHYPAPKRNKPTVYGVSPNYDKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKEDTMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIIIEFMTYGNLLDYLRECNRQEVNAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSRLMTGDTYTAHAGAKFPIKW... | 10,000 | 107 |
108 | single_pred | DTI | BindingDB | null | train | Given the SMILES COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1 and the target amino acid sequence MRGARGAWDFLCVLLLLLRVQTGSSQPSVSPGEPSPPSIHPGKSDLIVRVGDEIRLLCTDPGFVKWTFEILDETNENKQNEWITEKAEATNTGKYTCTNKHGLSNSIYVFVRDPAKLFLVDRSLYGKEDNDTLVRCPLTDPEVTNYSLKGCQGKPLPKDLRFIPDPKAGIMIKSVKRAYHRLCLHCSVDQEGKSVLSEKFILKVR... | 5 | 108 |
109 | single_pred | DTI | BindingDB | null | train | Given the SMILES COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1 and the target amino acid sequence MRGARGAWDFLCVLLLLLRVQTGSSQPSVSPGEPSPPSIHPGKSDLIVRVGDEIRLLCTDPGFVKWTFEILDETNENKQNEWITEKAEATNTGKYTCTNKHGLSNSIYVFVRDPAKLFLVDRSLYGKEDNDTLVRCPLTDPEVTNYSLKGCQGKPLPKDLRFIPDPKAGIMIKSVKRAYHRLCLHCSVDQEGKSVLSEKFILKVR... | 4 | 109 |
110 | single_pred | DTI | BindingDB | null | train | Given the SMILES CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O and the target amino acid sequence MEPAPSAGAELQPPLFANASDAYPSACPSAGANASGPPGARSASSLALAIAITALYSAVCAVGLLGNVLVMFGIVRYTKMKTATNIYIFNLALADALATSTLPFQSAKYLMETWPFGELLCKAVLSIDYYNMFTSIFTLTMMSVDRYIAVCHPVKALDFRTPAKAKLIN... | 0.45 | 110 |
111 | single_pred | DTI | BindingDB | null | train | Given the SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO and the target amino acid sequence MDSSTGPGNTSDCSDPLAQASCSPAPGSWLNLSHVDGNQSDPCGLNRTGLGGNDSLCPQTGSPSMVTAITIMALYSIVCVVGLFGNFLVMYVIVRYTKMKTATNIYIFNLALADALATSTLPFQSVNYLMGTWPFGTILCKIVISIDYYNMFTSIFTLCTMSVDRYIAVCHPVKALDFRTPRNAKIVNV... | 0.5 | 111 |
112 | single_pred | DTI | BindingDB | null | train | Given the SMILES CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O and the target amino acid sequence MEPAPSAGAELQPPLFANASDAYPSACPSAGANASGPPGARSASSLALAIAITALYSAVCAVGLLGNVLVMFGIVRYTKMKTATNIYIFNLALADALATSTLPFQSAKYLMETWPFGELLCKAVLSIDYYNMFTSIFTLTMMSVDRYIAVCHPVKALDFRTPAKAKLIN... | 0.5 | 112 |
113 | single_pred | DTI | BindingDB | null | train | Given the SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO and the target amino acid sequence MDSSTGPGNTSDCSDPLAQASCSPAPGSWLNLSHVDGNQSDPCGLNRTGLGGNDSLCPQTGSPSMVTAITIMALYSIVCVVGLFGNFLVMYVIVRYTKMKTATNIYIFNLALADALATSTLPFQSVNYLMGTWPFGTILCKIVISIDYYNMFTSIFTLCTMSVDRYIAVCHPVKALDFRTPRNAKIVNV... | 0.85 | 113 |
114 | single_pred | DTI | BindingDB | null | train | Given the SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O and the target amino acid sequence MDVVDSLLVNGSNITPPCELGLENETLFCLDQPRPSKEWQPAVQILLYSLIFLLSVLGNTLVITVLIRNKRMRTVTNIFLLSLAVSDLMLCLF... | 1.9 | 114 |
115 | single_pred | DTI | BindingDB | null | train | Given the SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O and the target amino acid sequence MELLKLNRSVQGTGPGPGASLCRPGAPLLNSSSVGNLSCEPPRIRGAGTRELELAIRITLYAVIFLMSVGGNMLIIVVLGLSRRLRTVTNAFL... | 1.3 | 115 |
116 | single_pred | DTI | BindingDB | null | train | Given the SMILES Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12 and the target amino acid sequence MPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFIACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGTRAKGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKNHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFLAARRQLKQMESQPLPGERARSTLQK... | 0.22 | 116 |
117 | single_pred | DTI | BindingDB | null | train | Given the SMILES O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1 and the target amino acid sequence MDPLNLSWYDDDLERQNWSRPFNGSDGKADRPHYNYYATLLTLLIAVIVFGNVLVCMAVSREKALQTTTNYLIVSLAVADLLVATLVMPWVVYLEVVGEWKFSRIHCDIFVTLDVMMCTASILNLCAISIDRYTAVAMPMLYNTRYSSKRRVTVMISIVWVLSFTISCPLLFGLNNADQNECIIANPAFVVYSSIVSFYVPFIVTLLVYIKIYIVLRRRR... | 0.093 | 117 |
118 | single_pred | DTI | BindingDB | null | train | Given the SMILES CNC(=S)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](CO)O[C@@H](OC)[C@H](NC(C)=O)[C@H]2O)O[C@H](CO)[C@@H]1O and the target amino acid sequence MACGLVASNLNLKPGECLRVRGEVAPDAKSFVLNLGKDSNNLCLHFNPRFNAHGDANTIVCNSKDGGAWGTEQREAVFPFQPGSVAEVCITFDQANLTVKLPDGYEFKFPNRLNLEAINYMAADGDFKIKCVAFD, predict their normalized bindin... | 49,000 | 118 |
119 | single_pred | DTI | BindingDB | null | train | Given the SMILES C=CCNC(=S)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](CO)O[C@@H](OC)[C@H](NC(C)=O)[C@H]2O)O[C@H](CO)[C@@H]1O and the target amino acid sequence MACGLVASNLNLKPGECLRVRGEVAPDAKSFVLNLGKDSNNLCLHFNPRFNAHGDANTIVCNSKDGGAWGTEQREAVFPFQPGSVAEVCITFDQANLTVKLPDGYEFKFPNRLNLEAINYMAADGDFKIKCVAFD, predict their normalized bin... | 34,000 | 119 |
120 | single_pred | DTI | BindingDB | null | train | Given the SMILES CCCCNC(=S)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](CO)O[C@@H](OC)[C@H](NC(C)=O)[C@H]2O)O[C@H](CO)[C@@H]1O and the target amino acid sequence MACGLVASNLNLKPGECLRVRGEVAPDAKSFVLNLGKDSNNLCLHFNPRFNAHGDANTIVCNSKDGGAWGTEQREAVFPFQPGSVAEVCITFDQANLTVKLPDGYEFKFPNRLNLEAINYMAADGDFKIKCVAFD, predict their normalized bin... | 23,000 | 120 |
121 | single_pred | DTI | BindingDB | null | train | Given the SMILES CCN(CC)C(=S)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](CO)O[C@@H](OC)[C@H](NC(C)=O)[C@H]2O)O[C@H](CO)[C@@H]1O and the target amino acid sequence MACGLVASNLNLKPGECLRVRGEVAPDAKSFVLNLGKDSNNLCLHFNPRFNAHGDANTIVCNSKDGGAWGTEQREAVFPFQPGSVAEVCITFDQANLTVKLPDGYEFKFPNRLNLEAINYMAADGDFKIKCVAFD, predict their normalized b... | 46,000 | 121 |
122 | single_pred | DTI | BindingDB | null | train | Given the SMILES CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](NC(=S)NCCO)[C@H]2O)[C@H](O)[C@H]1NC(C)=O and the target amino acid sequence MACGLVASNLNLKPGECLRVRGEVAPDAKSFVLNLGKDSNNLCLHFNPRFNAHGDANTIVCNSKDGGAWGTEQREAVFPFQPGSVAEVCITFDQANLTVKLPDGYEFKFPNRLNLEAINYMAADGDFKIKCVAFD, predict their normalized binding... | 49,000 | 122 |
123 | single_pred | DTI | BindingDB | null | train | Given the SMILES CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](NC(=S)NCCCO)[C@H]2O)[C@H](O)[C@H]1NC(C)=O and the target amino acid sequence MACGLVASNLNLKPGECLRVRGEVAPDAKSFVLNLGKDSNNLCLHFNPRFNAHGDANTIVCNSKDGGAWGTEQREAVFPFQPGSVAEVCITFDQANLTVKLPDGYEFKFPNRLNLEAINYMAADGDFKIKCVAFD, predict their normalized bindin... | 23,000 | 123 |
124 | single_pred | DTI | BindingDB | null | train | Given the SMILES CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](NC(=S)NCc3ccccc3)[C@H]2O)[C@H](O)[C@H]1NC(C)=O and the target amino acid sequence MACGLVASNLNLKPGECLRVRGEVAPDAKSFVLNLGKDSNNLCLHFNPRFNAHGDANTIVCNSKDGGAWGTEQREAVFPFQPGSVAEVCITFDQANLTVKLPDGYEFKFPNRLNLEAINYMAADGDFKIKCVAFD, predict their normalized b... | 35,000 | 124 |
125 | single_pred | DTI | BindingDB | null | train | Given the SMILES CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](NC(=S)NC3CCCCC3)[C@H]2O)[C@H](O)[C@H]1NC(C)=O and the target amino acid sequence MACGLVASNLNLKPGECLRVRGEVAPDAKSFVLNLGKDSNNLCLHFNPRFNAHGDANTIVCNSKDGGAWGTEQREAVFPFQPGSVAEVCITFDQANLTVKLPDGYEFKFPNRLNLEAINYMAADGDFKIKCVAFD, predict their normalized bi... | 40,000 | 125 |
126 | single_pred | DTI | BindingDB | null | train | Given the SMILES CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](NC(=S)N[C@@H]3[C@@H](O)[C@H](O[C@@H]4[C@@H](CO)O[C@@H](OC)[C@H](NC(C)=O)[C@H]4O)O[C@H](CO)[C@@H]3O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O and the target amino acid sequence MACGLVASNLNLKPGECLRVRGEVAPDAKSFVLNLGKDSNNLCLHFNPRFNAHGDANTIVCNSKDGGAWGTEQREAVFPFQ... | 58,000 | 126 |
127 | single_pred | DTI | BindingDB | null | train | Given the SMILES CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](NC(N)=S)[C@H]2O)[C@H](O)[C@H]1NC(C)=O and the target amino acid sequence MADNFSLHDALSGSGNPNPQGWPGAWGNQPAGAGGYPGASYPGAYPGQAPPGAYPGQAPPGAYPGAPGAYPGAPAPGVYPGPPSGPGAYPSSGQPSATGAYPATGPYGAPAGPLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIV... | 65,000 | 127 |
128 | single_pred | DTI | BindingDB | null | train | Given the SMILES CNC(=S)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](CO)O[C@@H](OC)[C@H](NC(C)=O)[C@H]2O)O[C@H](CO)[C@@H]1O and the target amino acid sequence MADNFSLHDALSGSGNPNPQGWPGAWGNQPAGAGGYPGASYPGAYPGQAPPGAYPGQAPPGAYPGAPGAYPGAPAPGVYPGPPSGPGAYPSSGQPSATGAYPATGPYGAPAGPLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNR... | 38,000 | 128 |
129 | single_pred | DTI | BindingDB | null | train | Given the SMILES CCCCNC(=S)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](CO)O[C@@H](OC)[C@H](NC(C)=O)[C@H]2O)O[C@H](CO)[C@@H]1O and the target amino acid sequence MADNFSLHDALSGSGNPNPQGWPGAWGNQPAGAGGYPGASYPGAYPGQAPPGAYPGQAPPGAYPGAPGAYPGAPAPGVYPGPPSGPGAYPSSGQPSATGAYPATGPYGAPAGPLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNE... | 23,000 | 129 |
130 | single_pred | DTI | BindingDB | null | train | Given the SMILES CCN(CC)C(=S)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](CO)O[C@@H](OC)[C@H](NC(C)=O)[C@H]2O)O[C@H](CO)[C@@H]1O and the target amino acid sequence MADNFSLHDALSGSGNPNPQGWPGAWGNQPAGAGGYPGASYPGAYPGQAPPGAYPGQAPPGAYPGAPGAYPGAPAPGVYPGPPSGPGAYPSSGQPSATGAYPATGPYGAPAGPLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRF... | 43,000 | 130 |
131 | single_pred | DTI | BindingDB | null | train | Given the SMILES CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](NC(=S)NCCO)[C@H]2O)[C@H](O)[C@H]1NC(C)=O and the target amino acid sequence MADNFSLHDALSGSGNPNPQGWPGAWGNQPAGAGGYPGASYPGAYPGQAPPGAYPGQAPPGAYPGAPGAYPGAPAPGVYPGPPSGPGAYPSSGQPSATGAYPATGPYGAPAGPLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRR... | 74,000 | 131 |
132 | single_pred | DTI | BindingDB | null | train | Given the SMILES CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](NC(=S)NCCCO)[C@H]2O)[C@H](O)[C@H]1NC(C)=O and the target amino acid sequence MADNFSLHDALSGSGNPNPQGWPGAWGNQPAGAGGYPGASYPGAYPGQAPPGAYPGQAPPGAYPGAPGAYPGAPAPGVYPGPPSGPGAYPSSGQPSATGAYPATGPYGAPAGPLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNR... | 65,000 | 132 |
133 | single_pred | DTI | BindingDB | null | train | Given the SMILES CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](NC(=S)Nc3ccccc3)[C@H]2O)[C@H](O)[C@H]1NC(C)=O and the target amino acid sequence MADNFSLHDALSGSGNPNPQGWPGAWGNQPAGAGGYPGASYPGAYPGQAPPGAYPGQAPPGAYPGAPGAYPGAPAPGVYPGPPSGPGAYPSSGQPSATGAYPATGPYGAPAGPLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFN... | 40,000 | 133 |
134 | single_pred | DTI | BindingDB | null | train | Given the SMILES CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](NC(=S)NCc3cccnc3)[C@H]2O)[C@H](O)[C@H]1NC(C)=O and the target amino acid sequence MADNFSLHDALSGSGNPNPQGWPGAWGNQPAGAGGYPGASYPGAYPGQAPPGAYPGQAPPGAYPGAPGAYPGAPAPGVYPGPPSGPGAYPSSGQPSATGAYPATGPYGAPAGPLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRF... | 35,000 | 134 |
135 | single_pred | DTI | BindingDB | null | train | Given the SMILES CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](NC(=S)NC3CCCCC3)[C@H]2O)[C@H](O)[C@H]1NC(C)=O and the target amino acid sequence MADNFSLHDALSGSGNPNPQGWPGAWGNQPAGAGGYPGASYPGAYPGQAPPGAYPGQAPPGAYPGAPGAYPGAPAPGVYPGPPSGPGAYPSSGQPSATGAYPATGPYGAPAGPLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFN... | 57,000 | 135 |
136 | single_pred | DTI | BindingDB | null | train | Given the SMILES CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](NC(=S)N3CCOCC3)[C@H]2O)[C@H](O)[C@H]1NC(C)=O and the target amino acid sequence MADNFSLHDALSGSGNPNPQGWPGAWGNQPAGAGGYPGASYPGAYPGQAPPGAYPGQAPPGAYPGAPGAYPGAPAPGVYPGPPSGPGAYPSSGQPSATGAYPATGPYGAPAGPLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNE... | 69,000 | 136 |
137 | single_pred | DTI | BindingDB | null | train | Given the SMILES CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](NC(=S)N[C@@H]3[C@@H](O)[C@H](O[C@@H]4[C@@H](CO)O[C@@H](OC)[C@H](NC(C)=O)[C@H]4O)O[C@H](CO)[C@@H]3O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O and the target amino acid sequence MADNFSLHDALSGSGNPNPQGWPGAWGNQPAGAGGYPGASYPGAYPGQAPPGAYPGQAPPGAYPGAPGAYPGAPAPGVYPG... | 160,000 | 137 |
138 | single_pred | DTI | BindingDB | null | train | Given the SMILES CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O and the target amino acid sequence MADNFSLHDALSGSGNPNPQGWPGAWGNQPAGAGGYPGASYPGAYPGQAPPGAYPGQAPPGAYPGAPGAYPGAPAPGVYPGPPSGPGAYPSSGQPSATGAYPATGPYGAPAGPLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLD... | 67,000 | 138 |
139 | single_pred | DTI | BindingDB | null | train | Given the SMILES CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](NC(N)=S)[C@H]2O)[C@H](O)[C@H]1NC(C)=O and the target amino acid sequence MSNVPHKSSLPEGIRPGTVLRIRGLVPPNASRFHVNLLCGEEQGSDAALHFNPRLDTSEVVFNSKEQGSWGREERGPGVPFQRGQPFEVLIIASDDGFKAVVGDAQYHHFRHRLPLARVRLVEVGGDVQLDSVRIF, predict their normalized binding a... | 170,000 | 139 |
140 | single_pred | DTI | BindingDB | null | train | Given the SMILES CNC(=S)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](CO)O[C@@H](OC)[C@H](NC(C)=O)[C@H]2O)O[C@H](CO)[C@@H]1O and the target amino acid sequence MSNVPHKSSLPEGIRPGTVLRIRGLVPPNASRFHVNLLCGEEQGSDAALHFNPRLDTSEVVFNSKEQGSWGREERGPGVPFQRGQPFEVLIIASDDGFKAVVGDAQYHHFRHRLPLARVRLVEVGGDVQLDSVRIF, predict their normalized bindi... | 65,000 | 140 |
141 | single_pred | DTI | BindingDB | null | train | Given the SMILES CCCCNC(=S)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](CO)O[C@@H](OC)[C@H](NC(C)=O)[C@H]2O)O[C@H](CO)[C@@H]1O and the target amino acid sequence MSNVPHKSSLPEGIRPGTVLRIRGLVPPNASRFHVNLLCGEEQGSDAALHFNPRLDTSEVVFNSKEQGSWGREERGPGVPFQRGQPFEVLIIASDDGFKAVVGDAQYHHFRHRLPLARVRLVEVGGDVQLDSVRIF, predict their normalized bi... | 130,000 | 141 |
142 | single_pred | DTI | BindingDB | null | train | Given the SMILES CCN(CC)C(=S)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](CO)O[C@@H](OC)[C@H](NC(C)=O)[C@H]2O)O[C@H](CO)[C@@H]1O and the target amino acid sequence MSNVPHKSSLPEGIRPGTVLRIRGLVPPNASRFHVNLLCGEEQGSDAALHFNPRLDTSEVVFNSKEQGSWGREERGPGVPFQRGQPFEVLIIASDDGFKAVVGDAQYHHFRHRLPLARVRLVEVGGDVQLDSVRIF, predict their normalized ... | 180,000 | 142 |
143 | single_pred | DTI | BindingDB | null | train | Given the SMILES CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](NC(=S)NCCO)[C@H]2O)[C@H](O)[C@H]1NC(C)=O and the target amino acid sequence MSNVPHKSSLPEGIRPGTVLRIRGLVPPNASRFHVNLLCGEEQGSDAALHFNPRLDTSEVVFNSKEQGSWGREERGPGVPFQRGQPFEVLIIASDDGFKAVVGDAQYHHFRHRLPLARVRLVEVGGDVQLDSVRIF, predict their normalized bindin... | 130,000 | 143 |
144 | single_pred | DTI | BindingDB | null | train | Given the SMILES CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](NC(=S)NCc3cccnc3)[C@H]2O)[C@H](O)[C@H]1NC(C)=O and the target amino acid sequence MSNVPHKSSLPEGIRPGTVLRIRGLVPPNASRFHVNLLCGEEQGSDAALHFNPRLDTSEVVFNSKEQGSWGREERGPGVPFQRGQPFEVLIIASDDGFKAVVGDAQYHHFRHRLPLARVRLVEVGGDVQLDSVRIF, predict their normalized ... | 23,000 | 144 |
145 | single_pred | DTI | BindingDB | null | train | Given the SMILES CNC(=S)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](CO)O[C@@H](OC)[C@H](NC(C)=O)[C@H]2O)O[C@H](CO)[C@@H]1O and the target amino acid sequence MMLSLNNLQNIIYNPVIPFVGTIPDQLDPGTLIVIRGHVPSDADRFQVDLQNGSSMKPRADVAFHFNPRFKRAGCIVCNTLINEKWGREEITYDTPFKREKSFEIVIMVLKDKFQVAVNGKHTLLYGHRIGPEKIDTLGIYGKVNIHSIGFSFSSDLQSTQASSLELT... | 3,000,000 | 145 |
146 | single_pred | DTI | BindingDB | null | train | Given the SMILES C=CCNC(=S)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](CO)O[C@@H](OC)[C@H](NC(C)=O)[C@H]2O)O[C@H](CO)[C@@H]1O and the target amino acid sequence MMLSLNNLQNIIYNPVIPFVGTIPDQLDPGTLIVIRGHVPSDADRFQVDLQNGSSMKPRADVAFHFNPRFKRAGCIVCNTLINEKWGREEITYDTPFKREKSFEIVIMVLKDKFQVAVNGKHTLLYGHRIGPEKIDTLGIYGKVNIHSIGFSFSSDLQSTQASSL... | 3,000,000 | 146 |
147 | single_pred | DTI | BindingDB | null | train | Given the SMILES CCCCNC(=S)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](CO)O[C@@H](OC)[C@H](NC(C)=O)[C@H]2O)O[C@H](CO)[C@@H]1O and the target amino acid sequence MMLSLNNLQNIIYNPVIPFVGTIPDQLDPGTLIVIRGHVPSDADRFQVDLQNGSSMKPRADVAFHFNPRFKRAGCIVCNTLINEKWGREEITYDTPFKREKSFEIVIMVLKDKFQVAVNGKHTLLYGHRIGPEKIDTLGIYGKVNIHSIGFSFSSDLQSTQASSL... | 3,000,000 | 147 |
148 | single_pred | DTI | BindingDB | null | train | Given the SMILES CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](NC(=S)NCCO)[C@H]2O)[C@H](O)[C@H]1NC(C)=O and the target amino acid sequence MMLSLNNLQNIIYNPVIPFVGTIPDQLDPGTLIVIRGHVPSDADRFQVDLQNGSSMKPRADVAFHFNPRFKRAGCIVCNTLINEKWGREEITYDTPFKREKSFEIVIMVLKDKFQVAVNGKHTLLYGHRIGPEKIDTLGIYGKVNIHSIGFSFSSDLQSTQASSLELTE... | 500,000 | 148 |
149 | single_pred | DTI | BindingDB | null | train | Given the SMILES CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](NC(=S)NCCCO)[C@H]2O)[C@H](O)[C@H]1NC(C)=O and the target amino acid sequence MMLSLNNLQNIIYNPVIPFVGTIPDQLDPGTLIVIRGHVPSDADRFQVDLQNGSSMKPRADVAFHFNPRFKRAGCIVCNTLINEKWGREEITYDTPFKREKSFEIVIMVLKDKFQVAVNGKHTLLYGHRIGPEKIDTLGIYGKVNIHSIGFSFSSDLQSTQASSLELT... | 3,000,000 | 149 |
150 | single_pred | DTI | BindingDB | null | train | Given the SMILES CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](NC(=S)NC3CCCCC3)[C@H]2O)[C@H](O)[C@H]1NC(C)=O and the target amino acid sequence MMLSLNNLQNIIYNPVIPFVGTIPDQLDPGTLIVIRGHVPSDADRFQVDLQNGSSMKPRADVAFHFNPRFKRAGCIVCNTLINEKWGREEITYDTPFKREKSFEIVIMVLKDKFQVAVNGKHTLLYGHRIGPEKIDTLGIYGKVNIHSIGFSFSSDLQSTQASS... | 650,000 | 150 |
151 | single_pred | DTI | BindingDB | null | train | Given the SMILES CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](NC(=S)N[C@@H]3[C@@H](O)[C@H](O[C@@H]4[C@@H](CO)O[C@@H](OC)[C@H](NC(C)=O)[C@H]4O)O[C@H](CO)[C@@H]3O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O and the target amino acid sequence MMLSLNNLQNIIYNPVIPFVGTIPDQLDPGTLIVIRGHVPSDADRFQVDLQNGSSMKPRADVAFHFNPRFKRAGCIVCNTL... | 3,000,000 | 151 |
152 | single_pred | DTI | BindingDB | null | train | Given the SMILES CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O and the target amino acid sequence MMLSLNNLQNIIYNPVIPFVGTIPDQLDPGTLIVIRGHVPSDADRFQVDLQNGSSMKPRADVAFHFNPRFKRAGCIVCNTLINEKWGREEITYDTPFKREKSFEIVIMVLKDKFQVAVNGKHTLLYGHRIGPEKIDTLGIYGKVNIHSIGFSFSSDLQSTQASSLELTEISRENVPKS... | 700,000 | 152 |
153 | single_pred | DTI | BindingDB | null | train | Given the SMILES CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](NC(N)=S)[C@H]2O)[C@H](O)[C@H]1NC(C)=O and the target amino acid sequence MAFSGSQAPYLSPAVPFSGTIQGGLQDGLQITVNGTVLSSSGTRFAVNFQTGFSGNDIAFHFNPRFEDGGYVVCNTRQNGSWGPEERKTHMPFQKGMPFDLCFLVQSSDFKVMVNGILFVQYFHRVPFHRVDTISVNGSVQLSYISFQNPRTVPVQPAFSTVPFSQPVCFPP... | 76,000 | 153 |
154 | single_pred | DTI | BindingDB | null | train | Given the SMILES CCN(CC)C(=S)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](CO)O[C@@H](OC)[C@H](NC(C)=O)[C@H]2O)O[C@H](CO)[C@@H]1O and the target amino acid sequence MAFSGSQAPYLSPAVPFSGTIQGGLQDGLQITVNGTVLSSSGTRFAVNFQTGFSGNDIAFHFNPRFEDGGYVVCNTRQNGSWGPEERKTHMPFQKGMPFDLCFLVQSSDFKVMVNGILFVQYFHRVPFHRVDTISVNGSVQLSYISFQNPRTVPVQPAFSTVP... | 280,000 | 154 |
155 | single_pred | DTI | BindingDB | null | train | Given the SMILES CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](NC(=S)Nc3ccccc3)[C@H]2O)[C@H](O)[C@H]1NC(C)=O and the target amino acid sequence MAFSGSQAPYLSPAVPFSGTIQGGLQDGLQITVNGTVLSSSGTRFAVNFQTGFSGNDIAFHFNPRFEDGGYVVCNTRQNGSWGPEERKTHMPFQKGMPFDLCFLVQSSDFKVMVNGILFVQYFHRVPFHRVDTISVNGSVQLSYISFQNPRTVPVQPAFSTVPF... | 100,000 | 155 |
156 | single_pred | DTI | BindingDB | null | train | Given the SMILES CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](NC(=S)NC3CCCCC3)[C@H]2O)[C@H](O)[C@H]1NC(C)=O and the target amino acid sequence MAFSGSQAPYLSPAVPFSGTIQGGLQDGLQITVNGTVLSSSGTRFAVNFQTGFSGNDIAFHFNPRFEDGGYVVCNTRQNGSWGPEERKTHMPFQKGMPFDLCFLVQSSDFKVMVNGILFVQYFHRVPFHRVDTISVNGSVQLSYISFQNPRTVPVQPAFSTVPF... | 80,000 | 156 |
157 | single_pred | DTI | BindingDB | null | train | Given the SMILES CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](NC(=S)N[C@@H]3[C@@H](O)[C@H](O[C@@H]4[C@@H](CO)O[C@@H](OC)[C@H](NC(C)=O)[C@H]4O)O[C@H](CO)[C@@H]3O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O and the target amino acid sequence MAFSGSQAPYLSPAVPFSGTIQGGLQDGLQITVNGTVLSSSGTRFAVNFQTGFSGNDIAFHFNPRFEDGGYVVCNTRQNGS... | 240,000 | 157 |
158 | single_pred | DTI | BindingDB | null | train | Given the SMILES CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O and the target amino acid sequence MAFSGSQAPYLSPAVPFSGTIQGGLQDGLQITVNGTVLSSSGTRFAVNFQTGFSGNDIAFHFNPRFEDGGYVVCNTRQNGSWGPEERKTHMPFQKGMPFDLCFLVQSSDFKVMVNGILFVQYFHRVPFHRVDTISVNGSVQLSYISFQNPRTVPVQPAFSTVPFSQPVCFPPRPRGRR... | 500,000 | 158 |
159 | single_pred | DTI | BindingDB | null | train | Given the SMILES CS[C@@H]1O[C@H](CO)[C@H](O)[C@H](NC(=O)c2ccc(C)cc2)[C@H]1OS(=O)(=O)O and the target amino acid sequence MADNFSLHDALSGSGNPNPQGWPGAWGNQPAGAGGYPGASYPGAYPGQAPPGAYPGQAPPGAYPGAPGAYPGAPAPGVYPGPPSGPGAYPSSGQPSATGAYPATGPYGAPAGPLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFK... | 87,000 | 159 |
160 | single_pred | DTI | BindingDB | null | train | Given the SMILES CS[C@@H]1O[C@H](CO)[C@H](O)[C@H](NC(=O)c2ccc(C)cc2)[C@H]1O[PH](=O)O and the target amino acid sequence MADNFSLHDALSGSGNPNPQGWPGAWGNQPAGAGGYPGASYPGAYPGQAPPGAYPGQAPPGAYPGAPGAYPGAPAPGVYPGPPSGPGAYPSSGQPSATGAYPATGPYGAPAGPLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKI... | 150,000 | 160 |
161 | single_pred | DTI | BindingDB | null | train | Given the SMILES CS[C@@H]1O[C@H](CO)[C@H](O)[C@H](NC(=O)c2ccc(C)cc2)[C@H]1OP(=O)(O)OCc1ccccc1 and the target amino acid sequence MADNFSLHDALSGSGNPNPQGWPGAWGNQPAGAGGYPGASYPGAYPGQAPPGAYPGQAPPGAYPGAPGAYPGAPAPGVYPGPPSGPGAYPSSGQPSATGAYPATGPYGAPAGPLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFP... | 120,000 | 161 |
162 | single_pred | DTI | BindingDB | null | train | Given the SMILES CS[C@@H]1O[C@H](CO)[C@H](O)[C@H](NC(=O)c2ccc(C)cc2)[C@H]1OC(C)=O and the target amino acid sequence MADNFSLHDALSGSGNPNPQGWPGAWGNQPAGAGGYPGASYPGAYPGQAPPGAYPGQAPPGAYPGAPGAYPGAPAPGVYPGPPSGPGAYPSSGQPSATGAYPATGPYGAPAGPLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVL... | 240,000 | 162 |
163 | single_pred | DTI | BindingDB | null | train | Given the SMILES CS[C@@H]1O[C@H](CO)[C@H](O)[C@H](NC(=O)c2ccc(C)cc2)[C@H]1OCc1ccccc1 and the target amino acid sequence MADNFSLHDALSGSGNPNPQGWPGAWGNQPAGAGGYPGASYPGAYPGQAPPGAYPGQAPPGAYPGAPGAYPGAPAPGVYPGPPSGPGAYPSSGQPSATGAYPATGPYGAPAGPLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKI... | 380,000 | 163 |
164 | single_pred | DTI | BindingDB | null | train | Given the SMILES CS[C@@H]1O[C@H](CO)[C@H](O)[C@H](NC(=O)c2ccc(C)cc2)[C@H]1O and the target amino acid sequence MADNFSLHDALSGSGNPNPQGWPGAWGNQPAGAGGYPGASYPGAYPGQAPPGAYPGQAPPGAYPGAPGAYPGAPAPGVYPGPPSGPGAYPSSGQPSATGAYPATGPYGAPAGPLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHF... | 220,000 | 164 |
165 | single_pred | DTI | BindingDB | null | train | Given the SMILES CS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O and the target amino acid sequence MADNFSLHDALSGSGNPNPQGWPGAWGNQPAGAGGYPGASYPGAYPGQAPPGAYPGQAPPGAYPGAPGAYPGAPAPGVYPGPPSGPGAYPSSGQPSATGAYPATGPYGAPAGPLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRV... | 5,900,000 | 165 |
166 | single_pred | DTI | BindingDB | null | train | Given the SMILES CCCCCCCC(=O)[O-] and the target amino acid sequence MGLEKTVKEKLSFEGVGIHTGEYSKLIIHPEKEGTGIRFFKNGVYIPARHEFVVHTNHSTDLGFKGQRIKTVEHILSVLHLLEITNVTIEVIGNEIPILDGSGWEFYEAIRKNILNQNREIDYFVVEEPIIVEDEGRLIKAEPSDTLEVTYEGEFKNFLGRQKFTFVEGNEEEIVLARTFCFDWEIEHIKKVGLGKGGSLKNTLVLGKDKVYNPEGLRYENEPVRHKVFDLIGDLYLLGSPVKGKFYSFRG... | 100,000 | 166 |
167 | single_pred | DTI | BindingDB | null | train | Given the SMILES CCCCCCCc1ccc(C(=O)[O-])cc1 and the target amino acid sequence MGLEKTVKEKLSFEGVGIHTGEYSKLIIHPEKEGTGIRFFKNGVYIPARHEFVVHTNHSTDLGFKGQRIKTVEHILSVLHLLEITNVTIEVIGNEIPILDGSGWEFYEAIRKNILNQNREIDYFVVEEPIIVEDEGRLIKAEPSDTLEVTYEGEFKNFLGRQKFTFVEGNEEEIVLARTFCFDWEIEHIKKVGLGKGGSLKNTLVLGKDKVYNPEGLRYENEPVRHKVFDLIGDLYLLGSP... | 35,000 | 167 |
168 | single_pred | DTI | BindingDB | null | train | Given the SMILES CCCCCC/C=C/c1ccc(C(=O)[O-])cc1 and the target amino acid sequence MGLEKTVKEKLSFEGVGIHTGEYSKLIIHPEKEGTGIRFFKNGVYIPARHEFVVHTNHSTDLGFKGQRIKTVEHILSVLHLLEITNVTIEVIGNEIPILDGSGWEFYEAIRKNILNQNREIDYFVVEEPIIVEDEGRLIKAEPSDTLEVTYEGEFKNFLGRQKFTFVEGNEEEIVLARTFCFDWEIEHIKKVGLGKGGSLKNTLVLGKDKVYNPEGLRYENEPVRHKVFDLIGDLYL... | 6,200 | 168 |
169 | single_pred | DTI | BindingDB | null | train | Given the SMILES CCCCCCCOc1ccc(CC(=O)[O-])cc1 and the target amino acid sequence MGLEKTVKEKLSFEGVGIHTGEYSKLIIHPEKEGTGIRFFKNGVYIPARHEFVVHTNHSTDLGFKGQRIKTVEHILSVLHLLEITNVTIEVIGNEIPILDGSGWEFYEAIRKNILNQNREIDYFVVEEPIIVEDEGRLIKAEPSDTLEVTYEGEFKNFLGRQKFTFVEGNEEEIVLARTFCFDWEIEHIKKVGLGKGGSLKNTLVLGKDKVYNPEGLRYENEPVRHKVFDLIGDLYLLG... | 2,600 | 169 |
170 | single_pred | DTI | BindingDB | null | train | Given the SMILES CCCCCCCOc1ccc(C(=O)[O-])cc1O and the target amino acid sequence MGLEKTVKEKLSFEGVGIHTGEYSKLIIHPEKEGTGIRFFKNGVYIPARHEFVVHTNHSTDLGFKGQRIKTVEHILSVLHLLEITNVTIEVIGNEIPILDGSGWEFYEAIRKNILNQNREIDYFVVEEPIIVEDEGRLIKAEPSDTLEVTYEGEFKNFLGRQKFTFVEGNEEEIVLARTFCFDWEIEHIKKVGLGKGGSLKNTLVLGKDKVYNPEGLRYENEPVRHKVFDLIGDLYLLG... | 9,000 | 170 |
171 | single_pred | DTI | BindingDB | null | train | Given the SMILES O=C(O)CS(=O)c1ccc2c3c(cccc13)C(=O)c1ccccc1-2 and the target amino acid sequence MSGETTRLTEPQLRELAARGAAELDGATATDMLRWTDETFGDIGGAGGGVSGHRGWTTCNYVVASNMADAVLVDLAAKVRPGVPVIFLDTGYHFVETIGTRDAIESVYDVRVLNVTPEHTVAEQDELLGKDLFARNPHECCRLRKVVPLGKTLRGYSAWVTGLRRVDAPTRANAPLVSFDETFKLVKVNPLAAWTDQDVQEYIADNDVLVNPLVREGYPSIGC... | 180,350 | 171 |
172 | single_pred | DTI | BindingDB | null | train | Given the SMILES O=C1c2ccccc2-c2cc([N+](=O)[O-])c([N+](=O)[O-])cc21 and the target amino acid sequence MSGETTRLTEPQLRELAARGAAELDGATATDMLRWTDETFGDIGGAGGGVSGHRGWTTCNYVVASNMADAVLVDLAAKVRPGVPVIFLDTGYHFVETIGTRDAIESVYDVRVLNVTPEHTVAEQDELLGKDLFARNPHECCRLRKVVPLGKTLRGYSAWVTGLRRVDAPTRANAPLVSFDETFKLVKVNPLAAWTDQDVQEYIADNDVLVNPLVREG... | 37,110 | 172 |
173 | single_pred | DTI | BindingDB | null | train | Given the SMILES O=C(O)CSc1nnc2c3ccccc3c3ccccc3c2n1 and the target amino acid sequence MSGETTRLTEPQLRELAARGAAELDGATATDMLRWTDETFGDIGGAGGGVSGHRGWTTCNYVVASNMADAVLVDLAAKVRPGVPVIFLDTGYHFVETIGTRDAIESVYDVRVLNVTPEHTVAEQDELLGKDLFARNPHECCRLRKVVPLGKTLRGYSAWVTGLRRVDAPTRANAPLVSFDETFKLVKVNPLAAWTDQDVQEYIADNDVLVNPLVREGYPSIGCAPCTAKPAEG... | 46,850 | 173 |
174 | single_pred | DTI | BindingDB | null | train | Given the SMILES Nc1nc(Sc2ccc([N+](=O)[O-])c3nonc23)c2[nH]cnc2n1 and the target amino acid sequence MSGETTRLTEPQLRELAARGAAELDGATATDMLRWTDETFGDIGGAGGGVSGHRGWTTCNYVVASNMADAVLVDLAAKVRPGVPVIFLDTGYHFVETIGTRDAIESVYDVRVLNVTPEHTVAEQDELLGKDLFARNPHECCRLRKVVPLGKTLRGYSAWVTGLRRVDAPTRANAPLVSFDETFKLVKVNPLAAWTDQDVQEYIADNDVLVNPLVREGYPS... | 15,190 | 174 |
175 | single_pred | DTI | BindingDB | null | train | Given the SMILES CC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC=C1[C@@]3(C)CC[C@H](O)C[C@]34C=C[C@@]12C(C(=O)O)C4C(=O)O and the target amino acid sequence MSGETTRLTEPQLRELAARGAAELDGATATDMLRWTDETFGDIGGAGGGVSGHRGWTTCNYVVASNMADAVLVDLAAKVRPGVPVIFLDTGYHFVETIGTRDAIESVYDVRVLNVTPEHTVAEQDELLGKDLFARNPHECCRLRKVVPLGKTLRGYSAWVTGLRRVDAPTRANAPLVSFD... | 127,190 | 175 |
176 | single_pred | DTI | BindingDB | null | train | Given the SMILES CC(=O)Nc1cc2c(cc1[N+](=O)[O-])-c1ccccc1C2=O and the target amino acid sequence MSGETTRLTEPQLRELAARGAAELDGATATDMLRWTDETFGDIGGAGGGVSGHRGWTTCNYVVASNMADAVLVDLAAKVRPGVPVIFLDTGYHFVETIGTRDAIESVYDVRVLNVTPEHTVAEQDELLGKDLFARNPHECCRLRKVVPLGKTLRGYSAWVTGLRRVDAPTRANAPLVSFDETFKLVKVNPLAAWTDQDVQEYIADNDVLVNPLVREGYPSIGCA... | 31,790 | 176 |
177 | single_pred | DTI | BindingDB | null | train | Given the SMILES O=C1c2cc(F)ccc2-c2cc(F)c([N+](=O)[O-])cc21 and the target amino acid sequence MSGETTRLTEPQLRELAARGAAELDGATATDMLRWTDETFGDIGGAGGGVSGHRGWTTCNYVVASNMADAVLVDLAAKVRPGVPVIFLDTGYHFVETIGTRDAIESVYDVRVLNVTPEHTVAEQDELLGKDLFARNPHECCRLRKVVPLGKTLRGYSAWVTGLRRVDAPTRANAPLVSFDETFKLVKVNPLAAWTDQDVQEYIADNDVLVNPLVREGYPSIGCAP... | 44,590 | 177 |
178 | single_pred | DTI | BindingDB | null | train | Given the SMILES O=[N+]([O-])c1ccc(Sc2cccc[n+]2[O-])c2nonc12 and the target amino acid sequence MSGETTRLTEPQLRELAARGAAELDGATATDMLRWTDETFGDIGGAGGGVSGHRGWTTCNYVVASNMADAVLVDLAAKVRPGVPVIFLDTGYHFVETIGTRDAIESVYDVRVLNVTPEHTVAEQDELLGKDLFARNPHECCRLRKVVPLGKTLRGYSAWVTGLRRVDAPTRANAPLVSFDETFKLVKVNPLAAWTDQDVQEYIADNDVLVNPLVREGYPSIGCA... | 19,510 | 178 |
179 | single_pred | DTI | BindingDB | null | train | Given the SMILES Cn1cc(C(F)(F)F)nc1-c1ccc(OCC(O)CNCCOc2ccc(O)c(C(N)=O)c2)cc1 and the target amino acid sequence MGAGVLVLGASEPGNLSSAAPLPDGAATAARLLVPASPPASLLPPASESPEPLSQQWTAGMGLLMALIVLLIVAGNVLVIVAIAKTPRLQTLTNLFIMSLASADLVMGLLVVPFGATIVVWGRWEYGSFFCELWTSVDVLCVTASIETLCVIALDRYLAITSPFRYQSLLTRARARGLVCTVWAISALVSFLPILMHWWRAESDEARR... | 1.6 | 179 |
180 | single_pred | DTI | BindingDB | null | train | Given the SMILES CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1 and the target amino acid sequence MGAGVLVLGASEPGNLSSAAPLPDGAATAARLLVPASPPASLLPPASESPEPLSQQWTAGMGLLMALIVLLIVAGNVLVIVAIAKTPRLQTLTNLFIMSLASADLVMGLLVVPFGATIVVWGRWEYGSFFCELWTSVDVLCVTASIETLCVIALDRYLAITSPFRYQSLLTRARARGLVCTVWAISALVSFLPILMHWWRAESDEARRCYNDPKCCDFVTNRAYAIASSVVSFYVPL... | 724 | 180 |
181 | single_pred | DTI | BindingDB | null | train | Given the SMILES CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1 and the target amino acid sequence MGAGVLVLGASEPGNLSSAAPLPDGAATAARLLVPASPPASLLPPASESPEPLSQQWTAGMGLLMALIVLLIVAGNVLVIVAIAKTPRLQTLTNLFIMSLASADLVMGLLVVPFGATIVVWGRWEYGSFFCELWTSVDVLCVTASIETLCVIALDRYLAITSPFRYQSLLTRARARGLVCTVWAISALVSFLPILMHWWRAESDEARRCYNDPKCCDFVTNRAYAIASSVVSFY... | 15 | 181 |
182 | single_pred | DTI | BindingDB | null | train | Given the SMILES CC(C)NC[C@H](O)COc1ccc(CCOCC2CC2)cc1 and the target amino acid sequence MGAGVLVLGASEPGNLSSAAPLPDGAATAARLLVPASPPASLLPPASESPEPLSQQWTAGMGLLMALIVLLIVAGNVLVIVAIAKTPRLQTLTNLFIMSLASADLVMGLLVVPFGATIVVWGRWEYGSFFCELWTSVDVLCVTASIETLCVIALDRYLAITSPFRYQSLLTRARARGLVCTVWAISALVSFLPILMHWWRAESDEARRCYNDPKCCDFVTNRAYAIASSVV... | 6.2 | 182 |
183 | single_pred | DTI | BindingDB | null | train | Given the SMILES CC(C)NCC(O)COc1ccc(CC(N)=O)cc1 and the target amino acid sequence MGAGVLVLGASEPGNLSSAAPLPDGAATAARLLVPASPPASLLPPASESPEPLSQQWTAGMGLLMALIVLLIVAGNVLVIVAIAKTPRLQTLTNLFIMSLASADLVMGLLVVPFGATIVVWGRWEYGSFFCELWTSVDVLCVTASIETLCVIALDRYLAITSPFRYQSLLTRARARGLVCTVWAISALVSFLPILMHWWRAESDEARRCYNDPKCCDFVTNRAYAIASSVVSFYVPL... | 219 | 183 |
184 | single_pred | DTI | BindingDB | null | train | Given the SMILES COCCc1ccc(OCC(O)CNC(C)C)cc1 and the target amino acid sequence MGAGVLVLGASEPGNLSSAAPLPDGAATAARLLVPASPPASLLPPASESPEPLSQQWTAGMGLLMALIVLLIVAGNVLVIVAIAKTPRLQTLTNLFIMSLASADLVMGLLVVPFGATIVVWGRWEYGSFFCELWTSVDVLCVTASIETLCVIALDRYLAITSPFRYQSLLTRARARGLVCTVWAISALVSFLPILMHWWRAESDEARRCYNDPKCCDFVTNRAYAIASSVVSFYVPLCIM... | 55 | 184 |
185 | single_pred | DTI | BindingDB | null | train | Given the SMILES CC(C)(C)NCC(O)COc1cccc2[nH]c(=O)[nH]c12 and the target amino acid sequence MGAGVLVLGASEPGNLSSAAPLPDGAATAARLLVPASPPASLLPPASESPEPLSQQWTAGMGLLMALIVLLIVAGNVLVIVAIAKTPRLQTLTNLFIMSLASADLVMGLLVVPFGATIVVWGRWEYGSFFCELWTSVDVLCVTASIETLCVIALDRYLAITSPFRYQSLLTRARARGLVCTVWAISALVSFLPILMHWWRAESDEARRCYNDPKCCDFVTNRAYAIAS... | 0.62 | 185 |
186 | single_pred | DTI | BindingDB | null | train | Given the SMILES CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1 and the target amino acid sequence MGAGVLVLGASEPGNLSSAAPLPDGAATAARLLVPASPPASLLPPASESPEPLSQQWTAGMGLLMALIVLLIVAGNVLVIVAIAKTPRLQTLTNLFIMSLASADLVMGLLVVPFGATIVVWGRWEYGSFFCELWTSVDVLCVTASIETLCVIALDRYLAITSPFRYQSLLTRARARGLVCTVWAISALVSFLPILMHWWRAESDEARRCYNDPKCCDFVTNRAYAIAS... | 23.5 | 186 |
187 | single_pred | DTI | BindingDB | null | train | Given the SMILES COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12 and the target amino acid sequence MGAGVLVLGASEPGNLSSAAPLPDGAATAARLLVPASPPASLLPPASESPEPLSQQWTAGMGLLMALIVLLIVAGNVLVIVAIAKTPRLQTLTNLFIMSLASADLVMGLLVVPFGATIVVWGRWEYGSFFCELWTSVDVLCVTASIETLCVIALDRYLAITSPFRYQSLLTRARARGLVCTVWAISALVSFLPILMHWWRAESDEARRCYNDPKCCDFVTNRAY... | 1.76 | 187 |
188 | single_pred | DTI | BindingDB | null | train | Given the SMILES CC(C)NCC(O)c1ccc2ccccc2c1 and the target amino acid sequence MGAGVLVLGASEPGNLSSAAPLPDGAATAARLLVPASPPASLLPPASESPEPLSQQWTAGMGLLMALIVLLIVAGNVLVIVAIAKTPRLQTLTNLFIMSLASADLVMGLLVVPFGATIVVWGRWEYGSFFCELWTSVDVLCVTASIETLCVIALDRYLAITSPFRYQSLLTRARARGLVCTVWAISALVSFLPILMHWWRAESDEARRCYNDPKCCDFVTNRAYAIASSVVSFYVPLCIMAF... | 363 | 188 |
189 | single_pred | DTI | BindingDB | null | train | Given the SMILES CC(C)NCC(O)COc1cccc2ccccc12 and the target amino acid sequence MGAGVLVLGASEPGNLSSAAPLPDGAATAARLLVPASPPASLLPPASESPEPLSQQWTAGMGLLMALIVLLIVAGNVLVIVAIAKTPRLQTLTNLFIMSLASADLVMGLLVVPFGATIVVWGRWEYGSFFCELWTSVDVLCVTASIETLCVIALDRYLAITSPFRYQSLLTRARARGLVCTVWAISALVSFLPILMHWWRAESDEARRCYNDPKCCDFVTNRAYAIASSVVSFYVPLCIM... | 6.9 | 189 |
190 | single_pred | DTI | BindingDB | null | train | Given the SMILES CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1 and the target amino acid sequence MGAGVLVLGASEPGNLSSAAPLPDGAATAARLLVPASPPASLLPPASESPEPLSQQWTAGMGLLMALIVLLIVAGNVLVIVAIAKTPRLQTLTNLFIMSLASADLVMGLLVVPFGATIVVWGRWEYGSFFCELWTSVDVLCVTASIETLCVIALDRYLAITSPFRYQSLLTRARARGLVCTVWAISALVSFLPILMHWWRAESDEARRCYNDPKCCDFVTNRAYAIASSVVSFYV... | 1,698 | 190 |
191 | single_pred | DTI | BindingDB | null | train | Given the SMILES C[C@H](Cc1ccc2c(c1)OC(C(=O)O)(C(=O)O)O2)NC[C@H](O)c1cccc(Cl)c1 and the target amino acid sequence MGAGVLVLGASEPGNLSSAAPLPDGAATAARLLVPASPPASLLPPASESPEPLSQQWTAGMGLLMALIVLLIVAGNVLVIVAIAKTPRLQTLTNLFIMSLASADLVMGLLVVPFGATIVVWGRWEYGSFFCELWTSVDVLCVTASIETLCVIALDRYLAITSPFRYQSLLTRARARGLVCTVWAISALVSFLPILMHWWRAESDE... | 1,000,000 | 191 |
192 | single_pred | DTI | BindingDB | null | train | Given the SMILES Cc1ccc(Cl)c(OCC(O)CNC(C)(C)C)c1 and the target amino acid sequence MGAGVLVLGASEPGNLSSAAPLPDGAATAARLLVPASPPASLLPPASESPEPLSQQWTAGMGLLMALIVLLIVAGNVLVIVAIAKTPRLQTLTNLFIMSLASADLVMGLLVVPFGATIVVWGRWEYGSFFCELWTSVDVLCVTASIETLCVIALDRYLAITSPFRYQSLLTRARARGLVCTVWAISALVSFLPILMHWWRAESDEARRCYNDPKCCDFVTNRAYAIASSVVSFYVP... | 3.1 | 192 |
193 | single_pred | DTI | BindingDB | null | train | Given the SMILES CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1 and the target amino acid sequence MGAGVLVLGASEPGNLSSAAPLPDGAATAARLLVPASPPASLLPPASESPEPLSQQWTAGMGLLMALIVLLIVAGNVLVIVAIAKTPRLQTLTNLFIMSLASADLVMGLLVVPFGATIVVWGRWEYGSFFCELWTSVDVLCVTASIETLCVIALDRYLAITSPFRYQSLLTRARARGLVCTVWAISALVSFLPILMHWWRAESDEARRCYNDPKCCDFVTNRAYAIASSVVSFYVP... | 5.35 | 193 |
194 | single_pred | DTI | BindingDB | null | train | Given the SMILES Cc1ccc(OCC(O)C(C)NC(C)C)c2c1CCC2 and the target amino acid sequence MGAGVLVLGASEPGNLSSAAPLPDGAATAARLLVPASPPASLLPPASESPEPLSQQWTAGMGLLMALIVLLIVAGNVLVIVAIAKTPRLQTLTNLFIMSLASADLVMGLLVVPFGATIVVWGRWEYGSFFCELWTSVDVLCVTASIETLCVIALDRYLAITSPFRYQSLLTRARARGLVCTVWAISALVSFLPILMHWWRAESDEARRCYNDPKCCDFVTNRAYAIASSVVSFYV... | 302 | 194 |
195 | single_pred | DTI | BindingDB | null | train | Given the SMILES CC(C)(C)NCC(O)c1ccc(O)c(CO)c1 and the target amino acid sequence MGAGVLVLGASEPGNLSSAAPLPDGAATAARLLVPASPPASLLPPASESPEPLSQQWTAGMGLLMALIVLLIVAGNVLVIVAIAKTPRLQTLTNLFIMSLASADLVMGLLVVPFGATIVVWGRWEYGSFFCELWTSVDVLCVTASIETLCVIALDRYLAITSPFRYQSLLTRARARGLVCTVWAISALVSFLPILMHWWRAESDEARRCYNDPKCCDFVTNRAYAIASSVVSFYVPLC... | 21,878 | 195 |
196 | single_pred | DTI | BindingDB | null | train | Given the SMILES OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O and the target amino acid sequence MGAGVLVLGASEPGNLSSAAPLPDGAATAARLLVPASPPASLLPPASESPEPLSQQWTAGMGLLMALIVLLIVAGNVLVIVAIAKTPRLQTLTNLFIMSLASADLVMGLLVVPFGATIVVWGRWEYGSFFCELWTSVDVLCVTASIETLCVIALDRYLAITSPFRYQSLLTRARARGLVCTVWAISALVSFLPILMHWWRAESDEARRCYNDPKCCDFVTNRAYAIASS... | 4,169 | 196 |
197 | single_pred | DTI | BindingDB | null | train | Given the SMILES N#Cc1ccccc1OCC(O)CNCCNC(=O)Nc1ccccc1 and the target amino acid sequence MGQPGNGSAFLLAPNGSHAPDHDVTQERDEVWVVGMGIVMSLIVLAIVFGNVLVITAIAKFERLQTVTNYFITSLACADLVMGLAVVPFGAAHILMKMWTFGNFWCEFWTSIDVLCVTASIETLCVIAVDRYFAITSPFKYQSLLTKNKARVIILMVWIVSGLTSFLPIQMHWYRATHQEAINCYANETCCDFFTNQAYAIASSIVSFYVPLVIMVFVYSRVFQEAKRQLQ... | 85 | 197 |
198 | single_pred | DTI | BindingDB | null | train | Given the SMILES CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1 and the target amino acid sequence MGQPGNGSAFLLAPNGSHAPDHDVTQERDEVWVVGMGIVMSLIVLAIVFGNVLVITAIAKFERLQTVTNYFITSLACADLVMGLAVVPFGAAHILMKMWTFGNFWCEFWTSIDVLCVTASIETLCVIAVDRYFAITSPFKYQSLLTKNKARVIILMVWIVSGLTSFLPIQMHWYRATHQEAINCYANETCCDFFTNQAYAIASSIVSFYVPLVIMVFVYSRVFQEAKRQLQKIDKSE... | 10,233 | 198 |
199 | single_pred | DTI | BindingDB | null | train | Given the SMILES O=C(NCCNC[C@@H](O)COc1ccc(O)cc1)N1CCOCC1 and the target amino acid sequence MGQPGNGSAFLLAPNGSHAPDHDVTQERDEVWVVGMGIVMSLIVLAIVFGNVLVITAIAKFERLQTVTNYFITSLACADLVMGLAVVPFGAAHILMKMWTFGNFWCEFWTSIDVLCVTASIETLCVIAVDRYFAITSPFKYQSLLTKNKARVIILMVWIVSGLTSFLPIQMHWYRATHQEAINCYANETCCDFFTNQAYAIASSIVSFYVPLVIMVFVYSRVFQEAK... | 851 | 199 |
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