PDBID stringlengths 4 4 | Resolution stringlengths 1 13 | Year int64 1.98k 2.02k | Ligand Name stringlengths 1 7 | Ligand Chain stringclasses 53
values | Ligand Residue Number stringlengths 1 9 | Binding Affinity Measurement stringclasses 4
values | Binding Affinity Sign stringclasses 6
values | Binding Affinity Value float64 0 500M | Binding Affinity Unit stringclasses 6
values | Log Binding Affinity float64 -14 2.97 ⌀ | Binding Affinity Source stringclasses 3
values | Binding Affinity Annotation stringlengths 6 72 | Protein UniProtID stringlengths 6 55 ⌀ | Protein UniProtName stringlengths 2 575 ⌀ | Ligand SMILES stringlengths 4 352 | Ligand MW float64 44 1.82k | Ligand LogP float64 -23.01 13.7 | Ligand TPSA float64 0 786 | Ligand NumRotBond int64 0 59 | Ligand NumHeavyAtoms int64 3 120 | Ligand NumHDon int64 0 30 | Ligand NumHAcc int64 0 56 | Ligand QED float64 0.01 0.95 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
7a6f | NMR | 2,020 | CLR | A | 1305 | ic50 | = | 8,200 | nM | -5.086186 | BindingDB | IC50=8200nM | P08183 | Multidrug resistance protein 1 | CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C | 386.664 | 7.3887 | 20.23 | 5 | 28 | 1 | 1 | 0.488312 |
7a6f | NMR | 2,020 | CLR | A | 1306 | ic50 | = | 8,200 | nM | -5.086186 | BindingDB | IC50=8200nM | P08183 | Multidrug resistance protein 1 | CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C | 386.664 | 7.3887 | 20.23 | 5 | 28 | 1 | 1 | 0.488312 |
7a6f | NMR | 2,020 | CLR | A | 1304 | ic50 | = | 8,200 | nM | -5.086186 | BindingDB | IC50=8200nM | P08183 | Multidrug resistance protein 1 | CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C | 386.664 | 7.3887 | 20.23 | 5 | 28 | 1 | 1 | 0.488312 |
7a6q | 2.95 | 2,021 | R2Q | A | 602 | ic50 | = | 5,300 | nM | -5.275724 | BindingDB | IC50=5300nM | P47895,P47895 | Aldehyde dehydrogenase family 1 member A3,Aldehyde dehydrogenase family 1 member A3 | N#Cc1cccc(-c2ccc3nc(-c4ccccc4)cn3c2)c1 | 295.345 | 4.53998 | 41.09 | 2 | 23 | 0 | 3 | 0.544499 |
7a6q | 2.95 | 2,021 | R2Q | B | 602 | ic50 | = | 5,300 | nM | -5.275724 | BindingDB | IC50=5300nM | P47895,P47895 | Aldehyde dehydrogenase family 1 member A3,Aldehyde dehydrogenase family 1 member A3 | N#Cc1cccc(-c2ccc3nc(-c4ccccc4)cn3c2)c1 | 295.345 | 4.53998 | 41.09 | 2 | 23 | 0 | 3 | 0.544499 |
7a7g | 2.4 | 2,021 | TK9 | A | 601 | ic50 | = | 330 | nM | -6.481486 | BindingDB | IC50=330nM | P34913 | Bifunctional epoxide hydrolase 2 | CC[C@H](Cc1ccc(C(=O)NCc2ccc(OC)cc2C(F)(F)F)cc1)C(=O)[O-] | 408.396 | 2.9626 | 78.46 | 8 | 29 | 1 | 4 | 0.728579 |
7a7g | 2.4 | 2,021 | TK9 | B | 601 | ic50 | = | 330 | nM | -6.481486 | BindingDB | IC50=330nM | P34913 | Bifunctional epoxide hydrolase 2 | CC[C@H](Cc1ccc(C(=O)NCc2ccc(OC)cc2C(F)(F)F)cc1)C(=O)[O-] | 408.396 | 2.9626 | 78.46 | 8 | 29 | 1 | 4 | 0.728579 |
7a7h | 2.4 | 2,021 | TK9 | A | 501 | ec50 | = | 300 | nM | -6.522879 | BindingDB | EC50=300nM | P37231 | Peroxisome proliferator-activated receptor gamma | CC[C@H](Cc1ccc(C(=O)NCc2ccc(OC)cc2C(F)(F)F)cc1)C(=O)[O-] | 408.396 | 2.9626 | 78.46 | 8 | 29 | 1 | 4 | 0.728579 |
7a99 | 1.79 | 2,020 | ARG | A | 301 | kd | = | 3 | uM | -5.522879 | MOAD | Kd=3.0uM | Q9WZ62,Q9WZ62 | Amino acid ABC transporter, periplasmic amino acid-binding protein,Amino acid ABC transporter, periplasmic amino acid-binding protein,Amino acid ABC transporter, periplasmic amino acid-binding protein,Amino acid ABC transporter, periplasmic amino acid-binding protein | NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-] | 175.212 | -5.2096 | 131.41 | 5 | 12 | 4 | 2 | 0.188746 |
7a99 | 1.79 | 2,020 | ARG | B | 301 | kd | = | 3 | uM | -5.522879 | MOAD | Kd=3.0uM | Q9WZ62,Q9WZ62 | Amino acid ABC transporter, periplasmic amino acid-binding protein,Amino acid ABC transporter, periplasmic amino acid-binding protein,Amino acid ABC transporter, periplasmic amino acid-binding protein,Amino acid ABC transporter, periplasmic amino acid-binding protein | NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-] | 175.212 | -5.2096 | 131.41 | 5 | 12 | 4 | 2 | 0.188746 |
7aac | 1.593 | 2,021 | 78P | A | 1101 | kd | = | 1.7 | nM | -8.769551 | BindingDB | IC50=1.5nM,Ki=5nM,EC50=5.9nM,Kd=1.7nM | P09874 | Poly [ADP-ribose] polymerase 1 | C[C@]1(c2nc3cccc(C(N)=O)c3[nH]2)CCC[NH2+]1 | 245.306 | 0.2342 | 88.38 | 2 | 18 | 3 | 2 | 0.707032 |
7aac | 1.593 | 2,021 | 78P | B | 1101 | kd | = | 1.7 | nM | -8.769551 | BindingDB | IC50=1.5nM,Ki=5nM,EC50=5.9nM,Kd=1.7nM | P09874,P09874 | Poly [ADP-ribose] polymerase 1,Poly [ADP-ribose] polymerase 1 | C[C@]1(c2nc3cccc(C(N)=O)c3[nH]2)CCC[NH2+]1 | 245.306 | 0.2342 | 88.38 | 2 | 18 | 3 | 2 | 0.707032 |
7aad | 2.21 | 2,021 | 09L | A | 1101 | kd | = | 0.24 | nM | -9.619789 | BindingDB | IC50=5.0nM,EC50=3.6nM,Kd=0.240000nM | P09874 | Poly [ADP-ribose] polymerase 1 | O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1 | 434.471 | 2.3474 | 86.37 | 4 | 32 | 1 | 4 | 0.683092 |
7aad | 2.21 | 2,021 | 09L | B | 1101 | kd | = | 0.24 | nM | -9.619789 | BindingDB | IC50=5.0nM,EC50=3.6nM,Kd=0.240000nM | P09874 | Poly [ADP-ribose] polymerase 1 | O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1 | 434.471 | 2.3474 | 86.37 | 4 | 32 | 1 | 4 | 0.683092 |
7aag | 1.79 | 2,021 | QWT | A | 503 | ic50 | = | 1.2 | nM | -8.920819 | BindingDB | IC50=1.2nM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | COc1ccc(C2=NN(C3CCCCCC3)C(=O)C2(C)C)cc1OCCCCOc1ccc(-c2nnn[nH]2)cc1 | 546.672 | 5.4086 | 114.82 | 11 | 40 | 1 | 8 | 0.252612 |
7aag | 1.79 | 2,021 | QWT | B | 504 | ic50 | = | 1.2 | nM | -8.920819 | BindingDB | IC50=1.2nM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | COc1ccc(C2=NN(C3CCCCCC3)C(=O)C2(C)C)cc1OCCCCOc1ccc(-c2nnn[nH]2)cc1 | 546.672 | 5.4086 | 114.82 | 11 | 40 | 1 | 8 | 0.252612 |
7aag | 1.79 | 2,021 | QWT | C | 506 | ic50 | = | 1.2 | nM | -8.920819 | BindingDB | IC50=1.2nM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | COc1ccc(C2=NN(C3CCCCCC3)C(=O)C2(C)C)cc1OCCCCOc1ccc(-c2nnn[nH]2)cc1 | 546.672 | 5.4086 | 114.82 | 11 | 40 | 1 | 8 | 0.252612 |
7aag | 1.79 | 2,021 | QWT | D | 505 | ic50 | = | 1.2 | nM | -8.920819 | BindingDB | IC50=1.2nM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | COc1ccc(C2=NN(C3CCCCCC3)C(=O)C2(C)C)cc1OCCCCOc1ccc(-c2nnn[nH]2)cc1 | 546.672 | 5.4086 | 114.82 | 11 | 40 | 1 | 8 | 0.252612 |
7aaz | 1.855 | 2,020 | R6K | A | 901 | ic50 | <= | 10 | nM | -8 | BindingDB | IC50=<10nM | Q12866 | Tyrosine-protein kinase Mer | Cn1cc(-c2cnc(N)c(C(=O)N[C@H]3CCC[C@@H]3OCc3ccc(-c4ccc(CN5CC[NH+](C)CC5)cc4)cc3)c2)cn1 | 580.757 | 2.9293 | 102.74 | 9 | 43 | 3 | 7 | 0.281501 |
7ab2 | 1.78 | 2,020 | R6N | A | 901 | ic50 | = | 2.7 | nM | -8.568636 | BindingDB | IC50=2.7nM | Q12866 | Tyrosine-protein kinase Mer | CCCCNc1ncc2c(-c3ccc(C[NH+]4CCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1 | 477.677 | 3.1166 | 70.65 | 8 | 35 | 3 | 6 | 0.435105 |
7abp | 1.67 | 1,991 | FCB | A | 308 | kd | = | 0.35 | uM | -6.455932 | MOAD | Kd=0.35uM | P02924 | L-ARABINOSE-BINDING PROTEIN | C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O | 164.157 | -2.1938 | 90.15 | 0 | 11 | 4 | 5 | 0.326216 |
7abp | 1.67 | 1,991 | FCA | A | 307 | kd | = | 0.35 | uM | -6.455932 | MOAD | Kd=0.35uM | P02924 | L-ARABINOSE-BINDING PROTEIN | C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O | 164.157 | -2.1938 | 90.15 | 0 | 11 | 4 | 5 | 0.326216 |
7abu | 1.6 | 2,020 | R6Q | A | 401 | ec50 | = | 19,800 | nM | -4.703335 | BindingDB | EC50=19800nM | P0DTD1 | 3C-like proteinase | O=C1Nc2ccccc2[C@]2(CC[N@H+](CCc3ccc(C(F)(F)F)cc3)CC2)O1 | 391.413 | 3.3842 | 42.77 | 3 | 28 | 2 | 2 | 0.842526 |
7acu | 1.541 | 2,020 | R75 | A | 201 | ic50 | = | 4.3 | uM | -5.366532 | MOAD | ic50=4.3uM | P02766,P02766 | Transthyretin,Transthyretin | CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1 | 424.088 | 5.4568 | 50.44 | 3 | 22 | 1 | 3 | 0.568938 |
7acu | 1.541 | 2,020 | R75 | B | 201 | ic50 | = | 4.3 | uM | -5.366532 | MOAD | ic50=4.3uM | P02766,P02766 | Transthyretin,Transthyretin | CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1 | 424.088 | 5.4568 | 50.44 | 3 | 22 | 1 | 3 | 0.568938 |
7aem | 2.65 | 2,021 | 6GY | A | 1101 | ic50 | = | 1 | nM | -9 | BindingDB | IC50=1.000000nM | P00533 | Epidermal growth factor receptor | COc1cc(N2CCC([NH+]3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1 | 585.113 | 3.6729 | 87.06 | 8 | 40 | 3 | 8 | 0.34592 |
7afw | 1.814 | 2,020 | R9Q | A | 401 | kd | = | 915 | uM | -3.038579 | MOAD | Kd=915.0uM | P35222 | Catenin beta-1 | CN1C[C@@H](c2cccc(C#N)c2)Oc2ccccc2C1=O | 278.311 | 2.76398 | 53.33 | 1 | 21 | 0 | 3 | 0.805631 |
7aga | 1.68 | 2,020 | LZE | A | 401 | ec50 | = | 25,160 | nM | -4.599289 | BindingDB | EC50=25160nM | P0DTD1 | 3C-like proteinase | O=C(NC1CC[NH2+]CC1)c1n[nH]cc1NC(=O)c1c(Cl)cccc1Cl | 383.259 | 1.4244 | 103.49 | 4 | 25 | 4 | 3 | 0.642162 |
7ahj | 2.1 | 2,020 | 570 | A | 501 | ki | = | 1.1 | nM | -8.958607 | BindingDB | EC50=0.338844nM,Ki=1.1nM,IC50=25nM | P37231 | Peroxisome proliferator-activated receptor gamma | Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)[O-])cc1 | 545.615 | 5.27562 | 104.49 | 12 | 41 | 1 | 7 | 0.212892 |
7ajy | 2.2 | 2,021 | RKZ | A | 501 | ic50 | = | 8 | nM | -8.09691 | BindingDB | IC50=8.0nM | Q13627 | Dual specificity tyrosine-phosphorylation-regulated kinase 1A | Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1C[C@@H](C)Oc1ccccc1 | 374.448 | 3.43362 | 104.87 | 5 | 28 | 2 | 7 | 0.554373 |
7ajy | 2.2 | 2,021 | RKZ | B | 501 | ic50 | = | 8 | nM | -8.09691 | BindingDB | IC50=8.0nM | Q13627,Q13627 | Dual specificity tyrosine-phosphorylation-regulated kinase 1A,Dual specificity tyrosine-phosphorylation-regulated kinase 1A | Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1C[C@@H](C)Oc1ccccc1 | 374.448 | 3.43362 | 104.87 | 5 | 28 | 2 | 7 | 0.554373 |
7amd | 2.25 | 2,020 | RMW | A | 701 | kd | = | 0 | M | -7.19382 | MOAD | Kd=6.4e-08M | P28329 | Choline O-acetyltransferase | C[n+]1ccc(C[C@@H](SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)([O-])[O-])c2cccc3ccccc23)cc1 | 1,009.842 | -0.4282 | 361.76 | 23 | 67 | 5 | 22 | 0.031482 |
7aos | 2.55 | 2,021 | EQN | B | 501 | ec50 | = | 4 | nM | -8.39794 | BindingDB | EC50=4nM | P10276 | Retinoic acid receptor alpha | CC1(C)CCC(C)(C)c2cc(C(=O)Nc3ccc(C(=O)[O-])cc3)ccc21 | 350.438 | 3.6514 | 69.23 | 3 | 26 | 1 | 3 | 0.918456 |
7ap6 | 1.78 | 2,020 | RQN | A | 401 | ec50 | = | 38,240 | nM | -4.417482 | BindingDB | EC50=38240nM | P0DTD1 | 3C-like proteinase | CCc1cc(O)c(Oc2ccc(C(N)=O)cc2F)cc1F | 293.269 | 3.124 | 72.55 | 4 | 21 | 2 | 3 | 0.909284 |
7apo | 2.4 | 2,021 | EQN | A | 501 | ec50 | = | 4 | nM | -8.39794 | BindingDB | EC50=4nM | P10276 | Retinoic acid receptor alpha | CC1(C)CCC(C)(C)c2cc(C(=O)Nc3ccc(C(=O)[O-])cc3)ccc21 | 350.438 | 3.6514 | 69.23 | 3 | 26 | 1 | 3 | 0.918456 |
7apo | 2.4 | 2,021 | EQN | B | 501 | ec50 | = | 4 | nM | -8.39794 | BindingDB | EC50=4nM | P10276 | Retinoic acid receptor alpha | CC1(C)CCC(C)(C)c2cc(C(=O)Nc3ccc(C(=O)[O-])cc3)ccc21 | 350.438 | 3.6514 | 69.23 | 3 | 26 | 1 | 3 | 0.918456 |
7aq1 | 2.413 | 2,021 | RUE | A | 605 | ic50 | = | 49 | nM | -7.309804 | BindingDB | IC50=49nM | Q16820,Q16820 | Meprin B subunit beta,Meprin B subunit beta | O=C(C[NH+](Cc1cccc(C(=O)[O-])c1)Cc1cccc(C(=O)[O-])c1)NO | 357.342 | -2.4959 | 134.03 | 8 | 26 | 3 | 6 | 0.353304 |
7aq1 | 2.413 | 2,021 | RUE | B | 604 | ic50 | = | 49 | nM | -7.309804 | BindingDB | IC50=49nM | Q16820,Q16820 | Meprin B subunit beta,Meprin B subunit beta | O=C(C[NH+](Cc1cccc(C(=O)[O-])c1)Cc1cccc(C(=O)[O-])c1)NO | 357.342 | -2.4959 | 134.03 | 8 | 26 | 3 | 6 | 0.353304 |
7aqf | 1.77 | 2,021 | RV2 | A | 401 | ic50 | = | 3,560 | nM | -5.44855 | BindingDB | IC50=3560nM | P05121 | Plasminogen activator inhibitor 1 | O=C(Nc1cccc(-c2ccoc2)c1)C(=O)Nc1ccc(Cl)cc1C(=O)[O-] | 383.767 | 2.5407 | 111.47 | 4 | 27 | 2 | 5 | 0.672285 |
7aqg | 2.27 | 2,021 | RV2 | A | 401 | ic50 | = | 3,560 | nM | -5.44855 | BindingDB | IC50=3560nM | P05121 | Plasminogen activator inhibitor 1 | O=C(Nc1cccc(-c2ccoc2)c1)C(=O)Nc1ccc(Cl)cc1C(=O)[O-] | 383.767 | 2.5407 | 111.47 | 4 | 27 | 2 | 5 | 0.672285 |
7aqi | 1.7 | 2,020 | QEL | A | 401 | ec50 | = | 39,260 | nM | -4.40605 | BindingDB | EC50=39260nM | P0DTD1 | 3C-like proteinase | C[C@H]([C@@H](O)c1ccc(O)cc1)[N@H+]1CC[C@H](Cc2ccccc2)CC1 | 326.46 | 2.3517 | 44.9 | 5 | 24 | 3 | 2 | 0.789682 |
7aqj | 2.59 | 2,020 | RV8 | A | 402 | ec50 | = | 30,020 | nM | -4.522589 | BindingDB | EC50=30020nM | P0DTD1 | 3C-like proteinase | O=c1n(C[C@H]2CO2)c(=O)n(C[C@H]2CO2)c(=O)n1C[C@H]1CO1 | 297.267 | -2.6319 | 103.59 | 6 | 21 | 0 | 9 | 0.532034 |
7at5 | 1.77 | 2,021 | 42J | A | 403 | ic50 | = | 700,000 | nM | -3.154902 | BindingDB | IC50=700000nM | P68400 | Casein kinase II subunit alpha | [NH3+]CCc1ccc(Cl)c(Cl)c1 | 191.081 | 1.7778 | 27.64 | 2 | 11 | 1 | 0 | 0.737352 |
7at5 | 1.77 | 2,021 | 42J | B | 406 | ic50 | = | 700,000 | nM | -3.154902 | BindingDB | IC50=700000nM | P68400 | Casein kinase II subunit alpha | [NH3+]CCc1ccc(Cl)c(Cl)c1 | 191.081 | 1.7778 | 27.64 | 2 | 11 | 1 | 0 | 0.737352 |
7auv | 1.76 | 2,021 | RYW | A | 405 | ic50 | = | 2.5 | nM | -8.60206 | BindingDB | IC50=2.50nM | P28482 | Mitogen-activated protein kinase 1 | COc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1 | 584.048 | 3.7297 | 125.91 | 9 | 41 | 3 | 8 | 0.347898 |
7avq | 1.65 | 2,020 | S1Z | A | 801 | ic50 | = | 0.064 | uM | -7.19382 | MOAD | ic50=0.064uM | Q8TF76 | Serine/threonine-protein kinase haspin | CC[C@H](CO)Nc1ccc2ncc(-c3ccc4n[nH]cc4c3)n2n1 | 322.372 | 2.4554 | 91.13 | 5 | 24 | 3 | 6 | 0.524861 |
7awc | 1.74 | 2,020 | BRL | A | 501 | kd | = | 0.145 | nM | -9.838632 | BindingDB | EC50=40nM,IC50=1.000000nM,Ki=8nM,Kd=0.145000nM | P37231 | Peroxisome proliferator-activated receptor gamma | CN(CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c1ccccn1 | 357.435 | 2.4909 | 71.53 | 7 | 25 | 1 | 6 | 0.820855 |
7axh | 2.55 | 2,021 | 27J | A | 504 | ec50 | = | 25,100 | nM | -4.600326 | BindingDB | EC50=25100nM | O75469 | Nuclear receptor subfamily 1 group I member 2 | C[C@H]1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1 | 322.401 | 3.2908 | 86.99 | 0 | 23 | 3 | 5 | 0.63804 |
7axm | 1.4 | 2,020 | 93J | A | 502 | ec50 | = | 1,250 | nM | -5.90309 | BindingDB | EC50=1250nM | P0DTD1 | 3C-like proteinase | CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=CC[NH+](C)C | 468.94 | 3.68048 | 91.48 | 8 | 33 | 3 | 5 | 0.438571 |
7b1e | 1.62 | 2,021 | SKW | A | 501 | ic50 | = | 37 | nM | -7.431798 | BindingDB | IC50=37nM | P56817 | Beta-secretase 1 | C[C@@]1(c2cccc(NC(=O)c3ccc(Br)cn3)c2)CCSC(N)=[NH+]1 | 406.329 | 1.8438 | 81.98 | 3 | 24 | 3 | 4 | 0.726858 |
7b1p | 1.77 | 2,021 | SL8 | A | 501 | ic50 | = | 20 | nM | -7.69897 | BindingDB | IC50=20nM | P56817 | Beta-secretase 1 | C[C@@]1(c2cccc(NC(=O)c3ccc(Br)cn3)c2)CO[C@@](C)(C(F)(F)F)C(N)=[NH+]1 | 472.285 | 2.1006 | 91.21 | 3 | 29 | 3 | 4 | 0.638626 |
7b1q | 1.94 | 2,021 | SLK | A | 501 | ic50 | = | 10 | nM | -8 | BindingDB | IC50=10nM | P56817 | Beta-secretase 1 | Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)CO[C@@](C)(C(F)(F)F)C(N)=[NH+]2)c1 | 450.416 | 1.6573 | 115 | 3 | 32 | 3 | 5 | 0.615637 |
7b30 | 2.1 | 2,020 | 59T | A | 401 | ic50 | = | 43 | nM | -7.366532 | BindingDB | IC50=43nM | Q9Y6E0 | Serine/threonine-protein kinase 24 | CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(C[C@H]3OC[C@H]([NH3+])CO3)c2n1 | 493.975 | 2.50742 | 118.8 | 5 | 35 | 2 | 8 | 0.438109 |
7b36 | 2.10681078505 | 2,020 | 59T | A | 703 | ic50 | = | 20 | nM | -7.69897 | BindingDB | IC50=20nM | Q9P289 | Serine/threonine-protein kinase 26 | CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(C[C@H]3OC[C@H]([NH3+])CO3)c2n1 | 493.975 | 2.50742 | 118.8 | 5 | 35 | 2 | 8 | 0.438109 |
7b36 | 2.10681078505 | 2,020 | 59T | C | 502 | ic50 | = | 20 | nM | -7.69897 | BindingDB | IC50=20nM | Q9P289 | Serine/threonine-protein kinase 26 | CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(C[C@H]3OC[C@H]([NH3+])CO3)c2n1 | 493.975 | 2.50742 | 118.8 | 5 | 35 | 2 | 8 | 0.438109 |
7b5o | NMR | 2,021 | I74 | J | 401 | ic50 | = | 40 | nM | -7.39794 | BindingDB | IC50=40nM | P50613 | Cyclin-dependent kinase 7 | CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@H]3CC[NH2+]C[C@@H]3O)nc12 | 395.531 | 1.8209 | 91.09 | 7 | 29 | 4 | 6 | 0.489913 |
7b5q | NMR | 2,021 | I74 | J | 401 | ic50 | = | 40 | nM | -7.39794 | BindingDB | IC50=40nM | P50613 | Cyclin-dependent kinase 7 | CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@H]3CC[NH2+]C[C@@H]3O)nc12 | 395.531 | 1.8209 | 91.09 | 7 | 29 | 4 | 6 | 0.489913 |
7bhv | 1.16 | 2,021 | TQB | A | 401 | ic50 | <= | 200 | nM | -6.69897 | BindingDB | IC50=<200nM | P31153 | S-adenosylmethionine synthase isoform type-2 | CN(C)c1nc(=O)n(-c2ccccc2)c2cc(Cl)ccc12 | 299.761 | 3.1051 | 38.13 | 2 | 21 | 0 | 4 | 0.729598 |
7bj0 | 2.0 | 2,021 | TVH | A | 201 | ic50 | = | 1,260 | nM | -5.899629 | BindingDB | IC50=1260nM | Q00987,Q00987 | E3 ubiquitin-protein ligase Mdm2,E3 ubiquitin-protein ligase Mdm2 | O=C1c2cccc(Cl)c2[C@](OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1 | 513.377 | 5.5478 | 92.91 | 8 | 35 | 1 | 5 | 0.315167 |
7bj0 | 2.0 | 2,021 | TVH | B | 201 | ic50 | = | 1,260 | nM | -5.899629 | BindingDB | IC50=1260nM | Q00987,Q00987 | E3 ubiquitin-protein ligase Mdm2,E3 ubiquitin-protein ligase Mdm2 | O=C1c2cccc(Cl)c2[C@](OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1 | 513.377 | 5.5478 | 92.91 | 8 | 35 | 1 | 5 | 0.315167 |
7bk4 | 2.8 | 2,021 | LG2 | A | 501 | ki | = | 13 | nM | -7.886057 | BindingDB | IC50=8nM,Ki=13nM,EC50=40nM | P19793 | Retinoic acid receptor RXR-alpha | Cc1cc2c(cc1C1(c3ccc(C(=O)[O-])cn3)CC1)C(C)(C)CCC2(C)C | 362.493 | 4.18242 | 53.02 | 3 | 27 | 0 | 3 | 0.822833 |
7bk4 | 2.8 | 2,021 | LG2 | C | 501 | ki | = | 13 | nM | -7.886057 | BindingDB | IC50=8nM,Ki=13nM,EC50=40nM | P19793 | Retinoic acid receptor RXR-alpha | Cc1cc2c(cc1C1(c3ccc(C(=O)[O-])cn3)CC1)C(C)(C)CCC2(C)C | 362.493 | 4.18242 | 53.02 | 3 | 27 | 0 | 3 | 0.822833 |
7bkg | 2.326 | 2,021 | SAH | A | 4001 | ic50 | = | 35,300 | nM | -4.452225 | BindingDB | IC50=35300nM | P40261 | Nicotinamide N-methyltransferase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O | 384.418 | -3.4886 | 187.08 | 7 | 26 | 4 | 11 | 0.348875 |
7bkg | 2.326 | 2,021 | SAH | B | 4001 | ic50 | = | 35,300 | nM | -4.452225 | BindingDB | IC50=35300nM | P40261,P40261 | Nicotinamide N-methyltransferase,Nicotinamide N-methyltransferase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O | 384.418 | -3.4886 | 187.08 | 7 | 26 | 4 | 11 | 0.348875 |
7bkg | 2.326 | 2,021 | SAH | C | 4001 | ic50 | = | 35,300 | nM | -4.452225 | BindingDB | IC50=35300nM | P40261 | Nicotinamide N-methyltransferase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O | 384.418 | -3.4886 | 187.08 | 7 | 26 | 4 | 11 | 0.348875 |
7bkg | 2.326 | 2,021 | SAH | D | 4001 | ic50 | = | 35,300 | nM | -4.452225 | BindingDB | IC50=35300nM | P40261,P40261 | Nicotinamide N-methyltransferase,Nicotinamide N-methyltransferase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O | 384.418 | -3.4886 | 187.08 | 7 | 26 | 4 | 11 | 0.348875 |
7bmg | 1.83 | 2,021 | U3Z | A | 204 | ic50 | = | 11 | nM | -7.958607 | BindingDB | IC50=11.0nM | Q00987 | E3 ubiquitin-protein ligase Mdm2 | C#Cc1ccc(CN2C(=O)c3cc(C(C)(C)O)ccc3[C@]2(OCC2(CO)CC2)c2ccc(Cl)cc2)cc1 | 516.037 | 5.1949 | 70 | 8 | 37 | 2 | 4 | 0.404762 |
7bpy | 2.09 | 2,020 | E0O | A | 502 | ec50 | = | 55,000 | nM | -4.259637 | BindingDB | EC50=55000nM | Q07869 | Peroxisome proliferator-activated receptor alpha | CC(C)(Oc1ccc(Cl)cc1)C(=O)[O-] | 213.64 | 1.2473 | 49.36 | 3 | 14 | 0 | 3 | 0.759419 |
7bpy | 2.09 | 2,020 | E0O | A | 501 | ec50 | = | 55,000 | nM | -4.259637 | BindingDB | EC50=55000nM | Q07869 | Peroxisome proliferator-activated receptor alpha | CC(C)(Oc1ccc(Cl)cc1)C(=O)[O-] | 213.64 | 1.2473 | 49.36 | 3 | 14 | 0 | 3 | 0.759419 |
7bpy | 2.09 | 2,020 | E0O | C | 502 | ec50 | = | 55,000 | nM | -4.259637 | BindingDB | EC50=55000nM | Q07869 | Peroxisome proliferator-activated receptor alpha | CC(C)(Oc1ccc(Cl)cc1)C(=O)[O-] | 213.64 | 1.2473 | 49.36 | 3 | 14 | 0 | 3 | 0.759419 |
7bpy | 2.09 | 2,020 | E0O | C | 501 | ec50 | = | 55,000 | nM | -4.259637 | BindingDB | EC50=55000nM | Q07869 | Peroxisome proliferator-activated receptor alpha | CC(C)(Oc1ccc(Cl)cc1)C(=O)[O-] | 213.64 | 1.2473 | 49.36 | 3 | 14 | 0 | 3 | 0.759419 |
7bpz | 2.43 | 2,020 | PEM | A | 501 | ec50 | = | 50,000 | nM | -4.30103 | BindingDB | EC50=50000nM | Q07869 | Peroxisome proliferator-activated receptor alpha | CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)[O-] | 360.817 | 2.2198 | 78.46 | 7 | 25 | 1 | 4 | 0.820769 |
7bpz | 2.43 | 2,020 | PEM | C | 501 | ec50 | = | 50,000 | nM | -4.30103 | BindingDB | EC50=50000nM | Q07869 | Peroxisome proliferator-activated receptor alpha | CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)[O-] | 360.817 | 2.2198 | 78.46 | 7 | 25 | 1 | 4 | 0.820769 |
7bq0 | 1.771 | 2,020 | F5A | A | 501 | ki | = | 35,000 | nM | -4.455932 | BindingDB | EC50=30000nM,IC50=>10000nM,Ki=35000nM | Q07869 | Peroxisome proliferator-activated receptor alpha | CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)[O-] | 317.748 | 2.4783 | 66.43 | 5 | 22 | 0 | 4 | 0.794575 |
7bq0 | 1.771 | 2,020 | F5A | C | 501 | ki | = | 35,000 | nM | -4.455932 | BindingDB | EC50=30000nM,IC50=>10000nM,Ki=35000nM | Q07869 | Peroxisome proliferator-activated receptor alpha | CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)[O-] | 317.748 | 2.4783 | 66.43 | 5 | 22 | 0 | 4 | 0.794575 |
7bq2 | 1.52 | 2,020 | P7F | A | 501 | ec50 | = | 1 | nM | -9 | BindingDB | EC50=1nM | Q07869 | Peroxisome proliferator-activated receptor alpha | CC[C@@H](Oc1cccc(CN(CCCOc2ccc(OC)cc2)c2nc3ccccc3o2)c1)C(=O)[O-] | 489.548 | 4.2194 | 97.09 | 13 | 36 | 0 | 8 | 0.257646 |
7bq3 | 1.98 | 2,020 | 2VN | A | 501 | kd | = | 1 | nM | -9 | BindingDB | EC50=200nM,Kd=1.000000nM,IC50=0.46nM,Ki=0.054100nM | Q07869 | Peroxisome proliferator-activated receptor alpha | CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)NC2CCCCC2)cc1)C(=O)[O-] | 501.757 | 5.9446 | 72.47 | 12 | 35 | 1 | 4 | 0.283927 |
7bq4 | 1.62 | 2,020 | EPA | A | 501 | ic50 | = | 1,100 | nM | -5.958607 | BindingDB | IC50=1100nM | Q07869 | Peroxisome proliferator-activated receptor alpha | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-] | 301.45 | 4.658 | 40.13 | 13 | 22 | 0 | 2 | 0.366545 |
7bqu | 1.9 | 2,020 | EF2 | A | 501 | kd | = | 4 | uM | -5.39794 | MOAD | Kd=4.0uM | Q96SW2,Q9UJQ4 | Protein cereblon,Sal-like protein 4 | O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1 | 258.233 | 0.0878 | 83.55 | 1 | 19 | 1 | 4 | 0.723359 |
7bqv | 1.8 | 2,020 | F4U | A | 501 | kd | = | 2.28 | uM | -5.642065 | MOAD | Kd=2.28uM | Q96SW2,Q9UJQ4 | Protein cereblon,Sal-like protein 4 | O=C1CC[C@H](N2C(=O)c3ccc(O)cc3C2=O)C(=O)N1 | 274.232 | -0.2066 | 103.78 | 1 | 20 | 2 | 5 | 0.68971 |
7bt5 | 2.493 | 2,020 | F6O | A | 602 | kd | = | 239 | nM | -6.621602 | MOAD | Kd=239.0nM | Q8IDJ8,Q8IDJ8 | Lysine--tRNA ligase,Lysine--tRNA ligase | COc1cc(N2CCC([NH+]3CCN(C)CC3)CC2)ccc1Nc1ncnc(Nc2ccccc2S(=O)(=O)C(C)C)n1 | 581.767 | 2.3486 | 117.02 | 9 | 41 | 3 | 10 | 0.347733 |
7bt5 | 2.493 | 2,020 | F6O | B | 602 | kd | = | 239 | nM | -6.621602 | MOAD | Kd=239.0nM | Q8IDJ8,Q8IDJ8 | Lysine--tRNA ligase,Lysine--tRNA ligase | COc1cc(N2CCC([NH+]3CCN(C)CC3)CC2)ccc1Nc1ncnc(Nc2ccccc2S(=O)(=O)C(C)C)n1 | 581.767 | 2.3486 | 117.02 | 9 | 41 | 3 | 10 | 0.347733 |
7btv | 2.0 | 2,020 | N47 | A | 1506 | ic50 | = | 16.9 | nM | -7.772113 | MOAD | ic50=16.9nM | Q96KQ7 | Histone-lysine N-methyltransferase EHMT2 | CNc1cc(C)nc(Nc2ccc(OC)c(OCCC[NH+]3CCCC3)c2)n1 | 372.493 | 2.02652 | 72.74 | 9 | 27 | 3 | 6 | 0.585187 |
7btv | 2.0 | 2,020 | N47 | B | 1506 | ic50 | = | 16.9 | nM | -7.772113 | MOAD | ic50=16.9nM | Q96KQ7 | Histone-lysine N-methyltransferase EHMT2 | CNc1cc(C)nc(Nc2ccc(OC)c(OCCC[NH+]3CCCC3)c2)n1 | 372.493 | 2.02652 | 72.74 | 9 | 27 | 3 | 6 | 0.585187 |
7byw | 1.75 | 2,020 | FUC | A | 202 | kd | = | 8.9 | mM | -2.05061 | MOAD | Kd=8.9mM | F0Q4R9,F0Q4R9 | L-fucose mutarotase,L-fucose mutarotase | C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O | 164.157 | -2.1938 | 90.15 | 0 | 11 | 4 | 5 | 0.326216 |
7byw | 1.75 | 2,020 | FUC | B | 202 | kd | = | 8.9 | mM | -2.05061 | MOAD | Kd=8.9mM | F0Q4R9,F0Q4R9 | L-fucose mutarotase,L-fucose mutarotase | C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O | 164.157 | -2.1938 | 90.15 | 0 | 11 | 4 | 5 | 0.326216 |
7bz2 | NMR | 2,020 | H98 | R | 401 | ki | = | 26 | nM | -7.585027 | BindingDB | EC50=0.19nM,Ki=26nM | P07550 | Beta2 adrenergic receptor | COc1ccc(C[C@@H](C)[NH2+]C[C@H](O)c2ccc(O)c(NC=O)c2)cc1 | 345.419 | 1.1971 | 95.4 | 9 | 25 | 4 | 4 | 0.405586 |
7c04 | 1.7 | 2,020 | FEU | A | 301 | ic50 | = | 1.983 | uM | -5.702677 | MOAD | ic50=1.983uM | Q12931 | Heat shock protein 75 kDa, mitochondrial | COc1cc(C(F)(F)F)ccc1Cn1ncc2c(Cl)nc(N)nc21 | 357.723 | 3.1376 | 78.85 | 3 | 24 | 1 | 6 | 0.728442 |
7c2f | 2.03 | 2,020 | LAB | A | 401 | ic50 | = | 8,470 | nM | -5.072117 | BindingDB | IC50=8470nM | P68135 | Actin, alpha skeletal muscle | C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2 | 395.521 | 3.3034 | 84.86 | 1 | 27 | 2 | 6 | 0.523415 |
7c2f | 2.03 | 2,020 | LAB | C | 401 | ic50 | = | 8,470 | nM | -5.072117 | BindingDB | IC50=8470nM | P68135 | Actin, alpha skeletal muscle | C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2 | 395.521 | 3.3034 | 84.86 | 1 | 27 | 2 | 6 | 0.523415 |
7c2i | 2.5 | 2,020 | SAM | A | 301 | kd | = | 4.1 | uM | -5.387216 | MOAD | Kd=4.1uM | P0DTD1,P0DTD1 | 2'-O-methyltransferase,Non-structural protein 10 | C[S@@+](CC[C@H]([NH3+])C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 399.453 | -3.9737 | 187.08 | 7 | 27 | 4 | 10 | 0.336655 |
7c2v | 2.44 | 2,020 | FJ0 | A | 2001 | ic50 | = | 31.7 | nM | -7.498941 | MOAD | ic50=31.7nM | Q9NWZ3,Q9NWZ3,Q9NWZ3 | Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4 | Cc1cc(-c2nc(C(=O)Nc3cc4oc(N5CCOCC5)nc4nc3N3CC[C@@H](O)C3)co2)ccn1 | 491.508 | 2.24112 | 142.88 | 5 | 36 | 2 | 11 | 0.424146 |
7c2v | 2.44 | 2,020 | FJ0 | B | 2001 | ic50 | = | 31.7 | nM | -7.498941 | MOAD | ic50=31.7nM | Q9NWZ3,Q9NWZ3,Q9NWZ3 | Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4 | Cc1cc(-c2nc(C(=O)Nc3cc4oc(N5CCOCC5)nc4nc3N3CC[C@@H](O)C3)co2)ccn1 | 491.508 | 2.24112 | 142.88 | 5 | 36 | 2 | 11 | 0.424146 |
7c2v | 2.44 | 2,020 | FJ0 | C | 2001 | ic50 | = | 31.7 | nM | -7.498941 | MOAD | ic50=31.7nM | Q9NWZ3,Q9NWZ3,Q9NWZ3 | Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4 | Cc1cc(-c2nc(C(=O)Nc3cc4oc(N5CCOCC5)nc4nc3N3CC[C@@H](O)C3)co2)ccn1 | 491.508 | 2.24112 | 142.88 | 5 | 36 | 2 | 11 | 0.424146 |
7c2v | 2.44 | 2,020 | FJ0 | D | 2001 | ic50 | = | 31.7 | nM | -7.498941 | MOAD | ic50=31.7nM | Q9NWZ3,Q9NWZ3,Q9NWZ3 | Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4 | Cc1cc(-c2nc(C(=O)Nc3cc4oc(N5CCOCC5)nc4nc3N3CC[C@@H](O)C3)co2)ccn1 | 491.508 | 2.24112 | 142.88 | 5 | 36 | 2 | 11 | 0.424146 |
7c34 | 1.938 | 2,020 | BER | A | 501 | ki | = | 11.79 | uM | -4.928486 | MOAD | Ki=11.79uM | P11797,P11797 | Chitinase,Chitinase | COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2 | 336.367 | 3.0963 | 40.8 | 2 | 25 | 0 | 4 | 0.674491 |
7c34 | 1.938 | 2,020 | BER | B | 501 | ki | = | 11.79 | uM | -4.928486 | MOAD | Ki=11.79uM | P11797,P11797 | Chitinase,Chitinase | COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2 | 336.367 | 3.0963 | 40.8 | 2 | 25 | 0 | 4 | 0.674491 |
7c3n | 1.98 | 2,020 | FHX | A | 9000 | ic50 | = | 0.013 | uM | -7.886057 | MOAD | ic50=0.013uM | P52333 | Tyrosine-protein kinase JAK3 | C[C@H]1CN(C(=O)CC#N)[C@]12CCN(c1ncnc3[nH]ccc13)C2 | 310.361 | 1.29878 | 88.91 | 2 | 23 | 1 | 5 | 0.902828 |
7c3q | 1.801 | 2,020 | NUT | A | 202 | ic50 | >= | 10,000 | nM | -5 | BindingDB | IC50=>10000nM | O15151 | Protein Mdm4 | COc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1 | 581.5 | 5.8858 | 83.47 | 6 | 40 | 1 | 5 | 0.394015 |
7c3y | 1.632 | 2,020 | NUT | A | 202 | ic50 | >= | 10,000 | nM | -5 | BindingDB | IC50=>10000nM | O15151 | Protein Mdm4 | COc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1 | 581.5 | 5.8858 | 83.47 | 6 | 40 | 1 | 5 | 0.394015 |
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