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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
2qd9 | 1.7 | 2,007 | LGF | A | 361 | ic50 | = | 13 | nM | -7.886057 | MOAD | ic50=13.0nM | Q16539 | Mitogen-activated protein kinase 14 | COc1nc2[nH]cc(C(=O)C(=O)N3CC[C@@H](O)C3)c2cc1C(=O)N1CCn2c(cnc2-c2ccc(F)cc2F)C1 | 550.522 | 2.1451 | 133.65 | 5 | 40 | 2 | 8 | 0.287366 |
2qds | 1.66 | 2,007 | MCO | A | 501 | ki | = | 72 | uM | -4.142668 | MOAD | Ki=72.0uM | P26918 | Beta-lactamase | C[C@H](CS)C(=O)N1CCC[C@@H]1C(=O)[O-] | 216.282 | -0.7068 | 60.44 | 3 | 14 | 1 | 4 | 0.634173 |
2qdt | 2.0 | 2,007 | I38 | A | 501 | ki | = | 6.5 | uM | -5.187087 | MOAD | Ki=6.5uM | P52700 | Metallo-beta-lactamase L1 | C[C@@H](NC(=O)CCS)C(=O)[O-] | 176.217 | -1.4391 | 69.23 | 4 | 11 | 2 | 4 | 0.515421 |
2qe4 | 2.4 | 2,007 | JJ3 | A | 601 | ki | = | 11 | nM | -7.958607 | MOAD | Ki=11.0nM | P03372 | Estrogen receptor | COCc1cc(O)cc2c1O[C@@H](c1ccc(O)cc1)[C@H]1CCC[C@@H]21 | 326.392 | 4.2616 | 58.92 | 3 | 24 | 2 | 4 | 0.884537 |
2qe4 | 2.4 | 2,007 | JJ3 | B | 601 | ki | = | 11 | nM | -7.958607 | MOAD | Ki=11.0nM | P03372 | Estrogen receptor | COCc1cc(O)cc2c1O[C@@H](c1ccc(O)cc1)[C@H]1CCC[C@@H]21 | 326.392 | 4.2616 | 58.92 | 3 | 24 | 2 | 4 | 0.884537 |
2qeh | 2.102 | 2,007 | SRO | A | 145 | kd | = | 2.4 | nM | -8.619789 | MOAD | Kd=2.4nM | Q7PNF2 | D7R4 Protein | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
2qei | 1.85 | 2,007 | CXX | A | 802 | ic50 | ~ | 5 | uM | -5.30103 | MOAD | ic50~5.0uM | O67854 | Transporter | C[NH+](C)CCCN1c2ccccc2CCc2ccc(Cl)cc21 | 315.868 | 3.1113 | 7.68 | 4 | 22 | 1 | 1 | 0.910699 |
2qei | 1.85 | 2,007 | CXX | A | 801 | ic50 | ~ | 5 | uM | -5.30103 | MOAD | ic50~5.0uM | O67854 | Transporter | C[NH+](C)CCCN1c2ccccc2CCc2ccc(Cl)cc21 | 315.868 | 3.1113 | 7.68 | 4 | 22 | 1 | 1 | 0.910699 |
2qf6 | 3.1 | 2,008 | A56 | D | 256 | kd | <= | 10,000 | nM | -5 | BindingDB | Ki=3.2e+2nM,Kd=<1.0e+4nM | P07900 | Heat shock protein HSP 90-alpha | Nc1nc(N)nc(-c2cc3ccccc3cc2Br)n1 | 316.162 | 2.6187 | 90.71 | 1 | 19 | 2 | 5 | 0.719963 |
2qf6 | 3.1 | 2,008 | A56 | C | 256 | kd | <= | 10,000 | nM | -5 | BindingDB | Ki=3.2e+2nM,Kd=<1.0e+4nM | P07900 | Heat shock protein HSP 90-alpha | Nc1nc(N)nc(-c2cc3ccccc3cc2Br)n1 | 316.162 | 2.6187 | 90.71 | 1 | 19 | 2 | 5 | 0.719963 |
2qf6 | 3.1 | 2,008 | A56 | A | 256 | kd | <= | 10,000 | nM | -5 | BindingDB | Ki=3.2e+2nM,Kd=<1.0e+4nM | P07900 | Heat shock protein HSP 90-alpha | Nc1nc(N)nc(-c2cc3ccccc3cc2Br)n1 | 316.162 | 2.6187 | 90.71 | 1 | 19 | 2 | 5 | 0.719963 |
2qf6 | 3.1 | 2,008 | A56 | B | 256 | kd | <= | 10,000 | nM | -5 | BindingDB | Ki=3.2e+2nM,Kd=<1.0e+4nM | P07900 | Heat shock protein HSP 90-alpha | Nc1nc(N)nc(-c2cc3ccccc3cc2Br)n1 | 316.162 | 2.6187 | 90.71 | 1 | 19 | 2 | 5 | 0.719963 |
2qfo | 1.68 | 2,008 | A13 | A | 900 | kd | = | 20 | uM | -4.69897 | MOAD | Kd=20.0uM | P07900 | Heat shock protein HSP 90-alpha | Cc1cc(C(F)(F)F)nc(N)n1 | 177.129 | 1.38602 | 51.8 | 0 | 12 | 1 | 3 | 0.650909 |
2qfo | 1.68 | 2,008 | A51 | A | 999 | kd | = | 150 | uM | -3.823909 | MOAD | Kd=150.0uM | P07900 | Heat shock protein HSP 90-alpha | O=C1OCC/C1=C\Nc1ccccc1 | 189.214 | 1.9293 | 38.33 | 2 | 14 | 1 | 3 | 0.570307 |
2qfq | 1.5 | 2,007 | S3P | A | 701 | ic50 | = | 66 | uM | -4.180456 | MOAD | ic50=66.0uM | P0A6D3 | 3-phosphoshikimate 1-carboxyvinyltransferase | O=C([O-])C1=C[C@@H](OP(=O)([O-])[O-])[C@@H](O)[C@H](O)C1 | 251.107 | -3.9979 | 153.01 | 3 | 16 | 2 | 8 | 0.480873 |
2qfs | 1.55 | 2,007 | S3P | A | 701 | ki | = | 5.5 | uM | -5.259637 | MOAD | Ki=5.5uM | P0A6D3 | 3-phosphoshikimate 1-carboxyvinyltransferase | O=C([O-])C1=C[C@@H](OP(=O)([O-])[O-])[C@@H](O)[C@H](O)C1 | 251.107 | -3.9979 | 153.01 | 3 | 16 | 2 | 8 | 0.480873 |
2qft | 1.55 | 2,007 | S3P | A | 701 | ki | = | 5.5 | uM | -5.259637 | MOAD | Ki=5.5uM | P0A6D3 | 3-phosphoshikimate 1-carboxyvinyltransferase | O=C([O-])C1=C[C@@H](OP(=O)([O-])[O-])[C@@H](O)[C@H](O)C1 | 251.107 | -3.9979 | 153.01 | 3 | 16 | 2 | 8 | 0.480873 |
2qfu | 1.6 | 2,007 | S3P | A | 701 | ki | = | 66 | uM | -4.180456 | MOAD | Ki=66.0uM | P0A6D3 | 3-phosphoshikimate 1-carboxyvinyltransferase | O=C([O-])C1=C[C@@H](OP(=O)([O-])[O-])[C@@H](O)[C@H](O)C1 | 251.107 | -3.9979 | 153.01 | 3 | 16 | 2 | 8 | 0.480873 |
2qg0 | 1.85 | 2,008 | A94 | A | 2001 | ki | = | 1.9 | uM | -5.721246 | MOAD | Ki=1.9uM | P07900,P07900 | Heat shock protein HSP 90-alpha,Heat shock protein HSP 90-alpha | Cc1cc(CNS(=O)(=O)c2cccc(N/C=C3\CCOC3=O)c2)nc(N)n1 | 389.437 | 1.08842 | 136.3 | 6 | 27 | 3 | 8 | 0.493229 |
2qg0 | 1.85 | 2,008 | A94 | B | 2002 | ki | = | 1.9 | uM | -5.721246 | MOAD | Ki=1.9uM | P07900,P07900 | Heat shock protein HSP 90-alpha,Heat shock protein HSP 90-alpha | Cc1cc(CNS(=O)(=O)c2cccc(N/C=C3\CCOC3=O)c2)nc(N)n1 | 389.437 | 1.08842 | 136.3 | 6 | 27 | 3 | 8 | 0.493229 |
2qg2 | 1.8 | 2,008 | A91 | A | 300 | ki | = | 4 | uM | -5.39794 | MOAD | Ki=4.0uM | P07900 | Heat shock protein HSP 90-alpha | Cc1cc(C#Cc2ccccc2CNn2ccoc2=O)nc(N)n1 | 321.34 | 1.26542 | 98.97 | 3 | 24 | 2 | 7 | 0.704811 |
2qhm | 2.0 | 2,008 | 7CS | A | 500 | ic50 | = | 660 | nM | -6.180456 | MOAD | ic50=660.0nM | O14757 | Serine/threonine-protein kinase Chk1 | C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1c[nH]c3ncccc13)C2 | 286.355 | 0.9278 | 59.42 | 2 | 21 | 2 | 3 | 0.807459 |
2qhn | 1.7 | 2,008 | 582 | A | 500 | ic50 | = | 980 | nM | -6.008774 | MOAD | ic50=980.0nM | O14757 | Serine/threonine-protein kinase Chk1 | CCn1c(=O)c2c(C)n[nH]c2c2ccccc21 | 227.267 | 2.20612 | 50.68 | 1 | 17 | 1 | 3 | 0.692528 |
2qhx | 2.61 | 2,007 | FE1 | A | 1301 | ki | = | 37 | nM | -7.431798 | BindingDB | Ki=37nM | Q01782,Q01782,Q01782 | Pteridine reductase 1,Pteridine reductase 1,Pteridine reductase 1 | COC(=O)C1CCN(C(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)CC1 | 450.503 | 1.2458 | 153.45 | 5 | 33 | 2 | 10 | 0.542743 |
2qhx | 2.61 | 2,007 | FE1 | B | 1303 | ki | = | 37 | nM | -7.431798 | BindingDB | Ki=37nM | Q01782,Q01782,Q01782 | Pteridine reductase 1,Pteridine reductase 1,Pteridine reductase 1 | COC(=O)C1CCN(C(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)CC1 | 450.503 | 1.2458 | 153.45 | 5 | 33 | 2 | 10 | 0.542743 |
2qhx | 2.61 | 2,007 | FE1 | C | 1305 | ki | = | 37 | nM | -7.431798 | BindingDB | Ki=37nM | Q01782,Q01782 | Pteridine reductase 1,Pteridine reductase 1 | COC(=O)C1CCN(C(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)CC1 | 450.503 | 1.2458 | 153.45 | 5 | 33 | 2 | 10 | 0.542743 |
2qhx | 2.61 | 2,007 | FE1 | D | 1307 | ki | = | 37 | nM | -7.431798 | BindingDB | Ki=37nM | Q01782,Q01782 | Pteridine reductase 1,Pteridine reductase 1 | COC(=O)C1CCN(C(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)CC1 | 450.503 | 1.2458 | 153.45 | 5 | 33 | 2 | 10 | 0.542743 |
2qhy | 1.85 | 2,008 | MZ1 | A | 200 | ki | = | 33 | nM | -7.481486 | MOAD | Ki=33.0nM | P03369,P03369 | Protease,Protease | CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1cccs1)S(=O)(=O)c1cc(F)c(F)cc1F | 583.654 | 2.9693 | 115.81 | 12 | 39 | 3 | 6 | 0.28381 |
2qhz | 1.85 | 2,008 | MZ2 | A | 200 | ki | = | 53 | nM | -7.275724 | MOAD | Ki=53.0nM | P03369,P03369 | Protease,Protease | C/C(=C\C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1cccs1)S(=O)(=O)c1cc(F)c(F)cc1F)C(F)(F)F | 606.61 | 4.9533 | 86.71 | 11 | 40 | 2 | 5 | 0.183806 |
2qi0 | 2.1 | 2,008 | MZ3 | B | 200 | ki | = | 42 | nM | -7.376751 | MOAD | Ki=42.0nM | P03369,P03369 | Protease,Protease | COc1cccc(S(=O)(=O)N(Cc2cccs2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(F)c2C)c1 | 582.719 | 4.79732 | 95.94 | 12 | 40 | 2 | 6 | 0.250363 |
2qi1 | 2.0 | 2,008 | MZ4 | A | 200 | ki | = | 50 | nM | -7.30103 | MOAD | Ki=50.0nM | P03369,P03369 | Protease,Protease | COc1cccc(S(=O)(=O)N(Cc2cccs2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccc(O)c(O)c2)c1 | 582.7 | 3.761 | 136.4 | 12 | 40 | 4 | 8 | 0.186814 |
2qi3 | 1.95 | 2,008 | MZ5 | B | 200 | ki | = | 0.063 | nM | -10.200659 | MOAD | Ki=0.063nM | P03369,P03369 | Protease,Protease | CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](O)C(C)C)S(=O)(=O)c1ccc2ncsc2c1 | 547.743 | 3.4384 | 119.83 | 13 | 37 | 3 | 7 | 0.301617 |
2qi4 | 1.8 | 2,008 | MZ6 | A | 200 | ki | = | 0.036 | nM | -10.443697 | MOAD | Ki=0.036nM | P03369,P03369 | Protease,Protease | CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1)S(=O)(=O)c1ccc2ncsc2c1 | 567.733 | 4.4409 | 119.83 | 12 | 39 | 3 | 7 | 0.232871 |
2qi5 | 1.85 | 2,008 | MZ7 | B | 200 | ki | = | 0.014 | nM | -10.853872 | MOAD | Ki=0.014nM | P03369,P03369 | Protease,Protease | CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(C)=O)C(C)C)S(=O)(=O)c1ccc2ncsc2c1 | 588.796 | 3.7263 | 128.7 | 15 | 40 | 3 | 7 | 0.232237 |
2qi6 | 1.85 | 2,008 | MZ8 | A | 200 | ki | = | 0.027 | nM | -10.568636 | MOAD | Ki=0.027nM | P03369,P03369 | Protease,Protease | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1)S(=O)(=O)c1ccc2ncsc2c1 | 553.706 | 4.0508 | 119.83 | 11 | 38 | 3 | 7 | 0.257821 |
2qi7 | 1.85 | 2,008 | MZ9 | B | 200 | ki | = | 0.062 | nM | -10.207608 | MOAD | Ki=0.062nM | P03369,P03369 | Protease,Protease | CCC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(C[C@@H](C)CC)S(=O)(=O)c1ccc(OC)cc1 | 532.703 | 3.5797 | 113.01 | 16 | 37 | 2 | 6 | 0.341739 |
2qio | 2.44 | 2,008 | TCL | D | 604 | ic50 | = | 3.6 | uM | -5.443697 | MOAD | ic50=3.6uM | A0A6L8PBX8,A0A6L8PBX8 | Enoyl-(Acyl-carrier-protein) reductase,Enoyl-(Acyl-carrier-protein) reductase | Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl | 289.545 | 5.1447 | 29.46 | 2 | 17 | 1 | 2 | 0.828685 |
2qio | 2.44 | 2,008 | TCL | C | 603 | ic50 | = | 3.6 | uM | -5.443697 | MOAD | ic50=3.6uM | A0A6L8PBX8,A0A6L8PBX8 | Enoyl-(Acyl-carrier-protein) reductase,Enoyl-(Acyl-carrier-protein) reductase | Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl | 289.545 | 5.1447 | 29.46 | 2 | 17 | 1 | 2 | 0.828685 |
2qio | 2.44 | 2,008 | TCL | A | 601 | ic50 | = | 3.6 | uM | -5.443697 | MOAD | ic50=3.6uM | A0A6L8PBX8,A0A6L8PBX8 | Enoyl-(Acyl-carrier-protein) reductase,Enoyl-(Acyl-carrier-protein) reductase | Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl | 289.545 | 5.1447 | 29.46 | 2 | 17 | 1 | 2 | 0.828685 |
2qio | 2.44 | 2,008 | TCL | B | 602 | ic50 | = | 3.6 | uM | -5.443697 | MOAD | ic50=3.6uM | A0A6L8PBX8,A0A6L8PBX8 | Enoyl-(Acyl-carrier-protein) reductase,Enoyl-(Acyl-carrier-protein) reductase | Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl | 289.545 | 5.1447 | 29.46 | 2 | 17 | 1 | 2 | 0.828685 |
2qiq | 1.9 | 2,008 | CYV | A | 302 | ic50 | = | 80 | uM | -4.09691 | MOAD | ic50=80.0uM | P0C6X7 | Replicase polyprotein 1ab | CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC=C(C)C)CC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)C(C)C | 638.803 | 2.2988 | 189.23 | 18 | 45 | 5 | 9 | 0.11081 |
2qis | 1.8 | 2,007 | RIS | A | 901 | ki | = | 82.2 | nM | -7.085128 | BindingDB | IC50=11nM,Ki=82.2nM | P14324 | Farnesyl pyrophosphate synthetase | O=P([O-])([O-])C(O)(Cc1cccnc1)P(=O)([O-])[O-] | 279.081 | -2.9024 | 159.5 | 4 | 17 | 1 | 8 | 0.57389 |
2qjr | 2.2 | 2,008 | PZF | A | 802 | ic50 | = | 6.4 | nM | -8.19382 | MOAD | ic50=6.4nM | P27487 | Dipeptidyl peptidase 4 membrane form | COc1ccc(-c2cc(N3C[C@H](c4cc(F)c(F)cc4F)[C@@H]([NH3+])C3)ncn2)cn1 | 402.4 | 2.1788 | 78.78 | 4 | 29 | 1 | 5 | 0.677113 |
2qjr | 2.2 | 2,008 | PZF | B | 802 | ic50 | = | 6.4 | nM | -8.19382 | MOAD | ic50=6.4nM | P27487 | Dipeptidyl peptidase 4 membrane form | COc1ccc(-c2cc(N3C[C@H](c4cc(F)c(F)cc4F)[C@@H]([NH3+])C3)ncn2)cn1 | 402.4 | 2.1788 | 78.78 | 4 | 29 | 1 | 5 | 0.677113 |
2qjy | 2.4 | 2,007 | SMA | M | 1005 | kd | ~ | 0.7 | nM | -9.154902 | MOAD | Kd~0.7nM | Q02761,Q02761,Q02762 | Cytochrome b,Cytochrome b,Ubiquinol-cytochrome c reductase iron-sulfur subunit | C/C=C(C)/C=C/C=C/[C@H](OC)[C@@H](C)[C@@H](OC)[C@@H](C)CCc1oc2c(O)c(OC)cc(OC)c2c(=O)c1C | 514.659 | 6.13762 | 87.36 | 13 | 37 | 1 | 7 | 0.321413 |
2qjy | 2.4 | 2,007 | SMA | A | 1001 | kd | ~ | 0.7 | nM | -9.154902 | MOAD | Kd~0.7nM | Q02761,Q02762,Q02761 | Cytochrome b,Ubiquinol-cytochrome c reductase iron-sulfur subunit,Cytochrome b | C/C=C(C)/C=C/C=C/[C@H](OC)[C@@H](C)[C@@H](OC)[C@@H](C)CCc1oc2c(O)c(OC)cc(OC)c2c(=O)c1C | 514.659 | 6.13762 | 87.36 | 13 | 37 | 1 | 7 | 0.321413 |
2qjy | 2.4 | 2,007 | SMA | D | 1002 | kd | ~ | 0.7 | nM | -9.154902 | MOAD | Kd~0.7nM | Q02761,Q02762,Q02761 | Cytochrome b,Ubiquinol-cytochrome c reductase iron-sulfur subunit,Cytochrome b | C/C=C(C)/C=C/C=C/[C@H](OC)[C@@H](C)[C@@H](OC)[C@@H](C)CCc1oc2c(O)c(OC)cc(OC)c2c(=O)c1C | 514.659 | 6.13762 | 87.36 | 13 | 37 | 1 | 7 | 0.321413 |
2qjy | 2.4 | 2,007 | SMA | G | 1003 | kd | ~ | 0.7 | nM | -9.154902 | MOAD | Kd~0.7nM | Q02762,Q02761,Q02761 | Ubiquinol-cytochrome c reductase iron-sulfur subunit,Cytochrome b,Cytochrome b | C/C=C(C)/C=C/C=C/[C@H](OC)[C@@H](C)[C@@H](OC)[C@@H](C)CCc1oc2c(O)c(OC)cc(OC)c2c(=O)c1C | 514.659 | 6.13762 | 87.36 | 13 | 37 | 1 | 7 | 0.321413 |
2qjy | 2.4 | 2,007 | SMA | J | 1004 | kd | ~ | 0.7 | nM | -9.154902 | MOAD | Kd~0.7nM | Q02761,Q02762,Q02761 | Cytochrome b,Ubiquinol-cytochrome c reductase iron-sulfur subunit,Cytochrome b | C/C=C(C)/C=C/C=C/[C@H](OC)[C@@H](C)[C@@H](OC)[C@@H](C)CCc1oc2c(O)c(OC)cc(OC)c2c(=O)c1C | 514.659 | 6.13762 | 87.36 | 13 | 37 | 1 | 7 | 0.321413 |
2qjy | 2.4 | 2,007 | SMA | P | 1006 | kd | ~ | 0.7 | nM | -9.154902 | MOAD | Kd~0.7nM | Q02761,Q02761,Q02762 | Cytochrome b,Cytochrome b,Ubiquinol-cytochrome c reductase iron-sulfur subunit | C/C=C(C)/C=C/C=C/[C@H](OC)[C@@H](C)[C@@H](OC)[C@@H](C)CCc1oc2c(O)c(OC)cc(OC)c2c(=O)c1C | 514.659 | 6.13762 | 87.36 | 13 | 37 | 1 | 7 | 0.321413 |
2qk5 | 2.2 | 2,008 | CS5 | A | 1 | ic50 | = | 8 | nM | -8.09691 | MOAD | ic50=8.0nM | P56817 | Beta-secretase 1 | CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c1 | 582.712 | 4.00962 | 95.48 | 15 | 42 | 3 | 4 | 0.252486 |
2qk5 | 2.2 | 2,008 | CS5 | B | 1 | ic50 | = | 8 | nM | -8.09691 | MOAD | ic50=8.0nM | P56817 | Beta-secretase 1 | CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c1 | 582.712 | 4.00962 | 95.48 | 15 | 42 | 3 | 4 | 0.252486 |
2qk8 | 2.4 | 2,007 | MTX | A | 200 | ic50 | ~ | 20 | nM | -7.69897 | MOAD | ic50~20.0nM | Q81R22 | Dihydrofolate reductase | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 | 452.431 | -2.401 | 216.2 | 9 | 33 | 3 | 12 | 0.30942 |
2qkn | 2.15 | 2,008 | 245 | A | 1536 | ic50 | = | 18 | uM | -4.744727 | MOAD | ic50=18.0uM | Q9T0N8 | Cytokinin dehydrogenase 1 | O=C(Nc1ccccc1)Nc1ccnc(Cl)c1 | 247.685 | 3.379 | 54.02 | 2 | 17 | 2 | 2 | 0.799653 |
2qkn | 2.15 | 2,008 | 245 | A | 1537 | ic50 | = | 18 | uM | -4.744727 | MOAD | ic50=18.0uM | Q9T0N8 | Cytokinin dehydrogenase 1 | O=C(Nc1ccccc1)Nc1ccnc(Cl)c1 | 247.685 | 3.379 | 54.02 | 2 | 17 | 2 | 2 | 0.799653 |
2qlm | 2.1 | 2,008 | F68 | A | 998 | ki | = | 2,300 | nM | -5.638272 | BindingDB | Ki=2300nM | P00489 | Glycogen phosphorylase, muscle form | Cc1ccc(C(=O)NC(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 | 340.332 | -1.76568 | 148.35 | 3 | 24 | 6 | 7 | 0.381468 |
2qln | 2.15 | 2,008 | F59 | A | 998 | ki | = | 3,700 | nM | -5.431798 | BindingDB | Ki=3700nM | P00489 | Glycogen phosphorylase, muscle form | O=C(NC(=O)c1ccc(-c2ccccc2)cc1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 402.403 | -0.4071 | 148.35 | 4 | 29 | 6 | 7 | 0.407309 |
2qm9 | 2.31 | 2,007 | TDZ | A | 201 | kd | = | 17 | nM | -7.769551 | MOAD | Kd=17.0nM | P04117,P04117 | Fatty acid-binding protein, adipocyte,Fatty acid-binding protein, adipocyte | Cc1c(C)c2c(c(C)c1O)CC[C@](C)(COc1ccc(C[C@H]3SC(=O)NC3=O)cc1)O2 | 441.549 | 4.37426 | 84.86 | 5 | 31 | 2 | 6 | 0.716604 |
2qm9 | 2.31 | 2,007 | TDZ | B | 202 | kd | = | 17 | nM | -7.769551 | MOAD | Kd=17.0nM | P04117,P04117 | Fatty acid-binding protein, adipocyte,Fatty acid-binding protein, adipocyte | Cc1c(C)c2c(c(C)c1O)CC[C@](C)(COc1ccc(C[C@H]3SC(=O)NC3=O)cc1)O2 | 441.549 | 4.37426 | 84.86 | 5 | 31 | 2 | 6 | 0.716604 |
2qmd | 1.65 | 2,008 | CS7 | A | 1 | ic50 | = | 5 | nM | -8.30103 | MOAD | ic50=5.0nM | P56817 | Beta-secretase 1 | CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCc3ccccc3)C[NH2+]2)c1 | 608.75 | 4.15852 | 95.48 | 14 | 44 | 3 | 4 | 0.256321 |
2qmd | 1.65 | 2,008 | CS7 | B | 1 | ic50 | = | 5 | nM | -8.30103 | MOAD | ic50=5.0nM | P56817 | Beta-secretase 1 | CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCc3ccccc3)C[NH2+]2)c1 | 608.75 | 4.15852 | 95.48 | 14 | 44 | 3 | 4 | 0.256321 |
2qmf | 1.75 | 2,008 | CS9 | B | 1 | ic50 | = | 3 | nM | -8.522879 | MOAD | ic50=3.0nM | P56817 | Beta-secretase 1 | CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccc3)C[NH2+]2)c1 | 594.723 | 4.02072 | 95.48 | 13 | 43 | 3 | 4 | 0.278738 |
2qmf | 1.75 | 2,008 | CS9 | A | 1 | ic50 | = | 3 | nM | -8.522879 | MOAD | ic50=3.0nM | P56817 | Beta-secretase 1 | CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccc3)C[NH2+]2)c1 | 594.723 | 4.02072 | 95.48 | 13 | 43 | 3 | 4 | 0.278738 |
2qmg | 1.89 | 2,008 | SC6 | A | 1 | ki | = | 0.7 | nM | -9.154902 | MOAD | Ki=0.7nM | P56817 | Beta-secretase 1 | COC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccc3)C[NH2+]2)c1 | 608.706 | 3.00952 | 104.71 | 11 | 44 | 3 | 5 | 0.310698 |
2qmg | 1.89 | 2,008 | SC6 | B | 1 | ki | = | 0.7 | nM | -9.154902 | MOAD | Ki=0.7nM | P56817 | Beta-secretase 1 | COC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccc3)C[NH2+]2)c1 | 608.706 | 3.00952 | 104.71 | 11 | 44 | 3 | 5 | 0.310698 |
2qn1 | 2.401 | 2,008 | 0AS | A | 930 | ic50 | = | 17,000 | nM | -4.769551 | BindingDB | IC50=17000nM | P00489 | Glycogen phosphorylase, muscle form | C[C@H]1[C@H](C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12 | 487.701 | 3.698 | 100.82 | 2 | 35 | 3 | 5 | 0.515831 |
2qn3 | 1.96 | 2,008 | F55 | A | 998 | ki | = | 4,400 | nM | -5.356547 | BindingDB | Ki=4400nM | P00489 | Glycogen phosphorylase, muscle form | O=C(NC(=O)c1ccc(Cl)cc1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 360.75 | -1.4207 | 148.35 | 3 | 24 | 6 | 7 | 0.387203 |
2qn7 | 1.83 | 2,008 | HBZ | A | 998 | ki | = | 6,300 | nM | -5.200659 | BindingDB | Ki=6300nM | P00489 | Glycogen phosphorylase, muscle form | O=C(NC(=O)c1ccc(O)cc1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 342.304 | -2.3685 | 168.58 | 3 | 24 | 7 | 8 | 0.319664 |
2qn8 | 1.9 | 2,008 | NBY | A | 998 | ki | = | 3,300 | nM | -5.481486 | BindingDB | Ki=3300nM | P00489 | Glycogen phosphorylase, muscle form | O=C(NC(=O)c1ccc([N+](=O)[O-])cc1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 371.302 | -2.1659 | 191.49 | 4 | 26 | 6 | 9 | 0.252417 |
2qn8 | 1.9 | 2,008 | NBY | A | 920 | ki | = | 3,300 | nM | -5.481486 | BindingDB | Ki=3300nM | P00489 | Glycogen phosphorylase, muscle form | O=C(NC(=O)c1ccc([N+](=O)[O-])cc1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 371.302 | -2.1659 | 191.49 | 4 | 26 | 6 | 9 | 0.252417 |
2qn9 | 2.0 | 2,008 | NBX | A | 998 | ki | = | 6,000 | nM | -5.221849 | BindingDB | Ki=6000nM | P00489 | Glycogen phosphorylase, muscle form | Nc1ccc(C(=O)NC(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 | 341.32 | -2.4919 | 174.37 | 3 | 24 | 7 | 8 | 0.295446 |
2qnb | 1.8 | 2,008 | BZD | A | 998 | ki | = | 4,600 | nM | -5.337242 | BindingDB | Ki=4600nM | P00489 | Glycogen phosphorylase, muscle form | O=C(NC(=O)c1ccccc1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 326.305 | -2.0741 | 148.35 | 3 | 23 | 6 | 7 | 0.373467 |
2qnb | 1.8 | 2,008 | BZD | A | 920 | ki | = | 4,600 | nM | -5.337242 | BindingDB | Ki=4600nM | P00489 | Glycogen phosphorylase, muscle form | O=C(NC(=O)c1ccccc1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 326.305 | -2.0741 | 148.35 | 3 | 23 | 6 | 7 | 0.373467 |
2qnn | 1.48 | 2,008 | QN1 | B | 2501 | ki | = | 0.07 | uM | -7.154902 | MOAD | Ki=0.07uM | P03367,P03367 | Gag-Pol polyprotein (Pr160Gag-Pol),Gag-Pol polyprotein (Pr160Gag-Pol) | NC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(C(F)(F)F)cc2)[C@H]2C[NH2+]C[C@@H]2N(Cc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2ccc(C(N)=O)cc2)cc1 | 784.781 | 3.3182 | 177.55 | 12 | 53 | 3 | 6 | 0.185788 |
2qnp | 1.41 | 2,008 | QN2 | A | 2501 | ki | = | 0.39 | uM | -6.408935 | MOAD | Ki=0.39uM | P03367,P03367 | Gag-Pol polyprotein (Pr160Gag-Pol),Gag-Pol polyprotein (Pr160Gag-Pol) | O=S(=O)(c1ccccc1)N(Cc1ccc(I)cc1)[C@H]1C[NH2+]C[C@@H]1N(Cc1ccc(I)cc1)S(=O)(=O)c1ccccc1 | 814.529 | 4.292 | 91.37 | 10 | 41 | 1 | 4 | 0.242363 |
2qnq | 2.3 | 2,008 | QN3 | A | 2501 | ki | = | 0.77 | uM | -6.113509 | MOAD | Ki=0.77uM | P03367,P03367 | Gag-Pol polyprotein (Pr160Gag-Pol),Gag-Pol polyprotein (Pr160Gag-Pol) | O=S(=O)(c1ccccc1Cl)N(Cc1ccccc1)[C@H]1C[NH2+]C[C@@H]1N(Cc1ccccc1)S(=O)(=O)c1ccccc1Cl | 631.627 | 4.3896 | 91.37 | 10 | 41 | 1 | 4 | 0.281335 |
2qo8 | 1.4 | 2,008 | 3CC | A | 800 | ki | = | 3.4 | nM | -8.468521 | MOAD | Ki=3.4nM | P00918 | Carbonic anhydrase 2 | CCCC(CCC)C(=O)N[C@@H]1Cc2ccc(S(N)(=O)=O)cc2C1 | 338.473 | 2.1338 | 89.26 | 7 | 23 | 2 | 3 | 0.797938 |
2qoa | 1.6 | 2,008 | MAJ | A | 800 | ki | = | 52 | nM | -7.283997 | MOAD | Ki=52.0nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc2c(c1)CCC2 | 197.259 | 0.8227 | 60.16 | 1 | 13 | 1 | 2 | 0.724273 |
2qoa | 1.6 | 2,008 | MAJ | A | 801 | ki | = | 52 | nM | -7.283997 | MOAD | Ki=52.0nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc2c(c1)CCC2 | 197.259 | 0.8227 | 60.16 | 1 | 13 | 1 | 2 | 0.724273 |
2qoe | 2.3 | 2,007 | 448 | A | 1282 | ic50 | = | 25 | nM | -7.60206 | MOAD | ic50=25.0nM | P27487 | Dipeptidyl peptidase 4 | C[C@@H]1c2nc(C(F)(F)F)nn2CCN1C(=O)C[C@H]([NH3+])Cc1cc(F)c(F)cc1F | 422.353 | 1.8607 | 78.66 | 4 | 29 | 1 | 4 | 0.603687 |
2qoe | 2.3 | 2,007 | 448 | B | 2 | ic50 | = | 25 | nM | -7.60206 | MOAD | ic50=25.0nM | P27487 | Dipeptidyl peptidase 4 | C[C@@H]1c2nc(C(F)(F)F)nn2CCN1C(=O)C[C@H]([NH3+])Cc1cc(F)c(F)cc1F | 422.353 | 1.8607 | 78.66 | 4 | 29 | 1 | 4 | 0.603687 |
2qp6 | 1.45 | 2,008 | MB1 | A | 800 | ki | = | 208 | nM | -6.681937 | MOAD | Ki=208.0nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl | 236.636 | 0.8956 | 103.3 | 2 | 14 | 1 | 4 | 0.608334 |
2qp8 | 1.5 | 2,008 | SC7 | A | 1 | ic50 | = | 8 | nM | -8.09691 | MOAD | ic50=8.0nM | P56817 | Beta-secretase 1 | CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCC)CC[NH2+]2)c1 | 560.706 | 3.36832 | 95.48 | 13 | 40 | 3 | 4 | 0.350229 |
2qp8 | 1.5 | 2,008 | SC7 | B | 1 | ic50 | = | 8 | nM | -8.09691 | MOAD | ic50=8.0nM | P56817 | Beta-secretase 1 | CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCC)CC[NH2+]2)c1 | 560.706 | 3.36832 | 95.48 | 13 | 40 | 3 | 4 | 0.350229 |
2qpk | 2.34 | 2,007 | SHA | A | 616 | ic50 | = | 400 | nM | -6.39794 | BindingDB | IC50=4.0e+2nM | P80025 | Lactoperoxidase | O=C(NO)c1ccccc1O | 153.137 | 0.5112 | 69.56 | 1 | 11 | 3 | 3 | 0.406404 |
2qpl | 2.1 | 2,007 | BTY | A | 292 | ic50 | = | 18.9 | uM | -4.723538 | MOAD | ic50=18.9uM | P55859 | Purine nucleoside phosphorylase | Cc1cc2[nH]c(=O)nc(N)n2n1 | 165.156 | -0.69178 | 89.07 | 0 | 12 | 2 | 5 | 0.540241 |
2qpm | 1.85 | 2,008 | 246 | A | 1536 | ic50 | = | 42 | uM | -4.376751 | MOAD | ic50=42.0uM | Q9T0N8 | Cytokinin dehydrogenase 1 | O=C(NCc1ccccc1)Nc1ccnc(Cl)c1 | 261.712 | 3.0567 | 54.02 | 3 | 18 | 2 | 2 | 0.834628 |
2qpy | 2.5 | 2,007 | DHT | A | 931 | ic50 | = | 1 | nM | -9 | BindingDB | EC50=3.98nM,IC50=1.000000nM | P19091 | Androgen receptor | C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 | 290.447 | 3.9591 | 37.3 | 0 | 21 | 1 | 2 | 0.732973 |
2qqg | 2.05 | 2,007 | NCA | A | 3721 | ic50 | = | 91,000 | nM | -4.040959 | BindingDB | IC50=91000nM | P53686,P02309 | NAD-dependent deacetylase HST2,Histone H4 | NC(=O)c1cccnc1 | 122.127 | 0.1805 | 55.98 | 1 | 9 | 1 | 2 | 0.577263 |
2qrg | 1.85 | 2,008 | M07 | A | 998 | ki | = | 6.6 | uM | -5.180456 | MOAD | Ki=6.6uM | P00489 | Glycogen phosphorylase, muscle form | COc1ccc(C2=NO[C@@]3(C2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1 | 325.317 | -1.0103 | 120.97 | 3 | 23 | 4 | 8 | 0.561698 |
2qrh | 1.83 | 2,008 | M08 | A | 998 | ki | = | 19.6 | uM | -4.707744 | MOAD | Ki=19.6uM | P00489 | Glycogen phosphorylase, muscle form | OC[C@H]1O[C@@]2(CC(c3ccccc3)=NO2)[C@H](O)[C@@H](O)[C@@H]1O | 295.291 | -1.0189 | 111.74 | 2 | 21 | 4 | 7 | 0.55561 |
2qrk | 1.75 | 2,007 | AMP | A | 500 | ki | = | 55 | uM | -4.259637 | MOAD | Ki=55.0uM | P38998 | Saccharopine dehydrogenase [NAD+, L-lysine-forming | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 345.208 | -3.127 | 191.73 | 4 | 23 | 3 | 12 | 0.474435 |
2qrl | 1.6 | 2,007 | OGA | A | 500 | ki | = | 100 | uM | -4 | MOAD | Ki=100.0uM | P38998 | Saccharopine dehydrogenase, NAD+, L-lysine-forming | O=C([O-])CNC(=O)C(=O)[O-] | 145.07 | -4.3976 | 109.36 | 2 | 10 | 1 | 5 | 0.394313 |
2qrm | 1.9 | 2,008 | M09 | A | 998 | ki | = | 92.5 | uM | -4.033858 | MOAD | Ki=92.5uM | P00489 | Glycogen phosphorylase, muscle form | O=[N+]([O-])c1ccc(C2=NO[C@@]3(C2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1 | 340.288 | -1.1107 | 154.88 | 3 | 24 | 4 | 9 | 0.398635 |
2qrp | 1.86 | 2,008 | S06 | A | 998 | ki | = | 0.63 | uM | -6.200659 | MOAD | Ki=0.63uM | P00489 | Glycogen phosphorylase, muscle form | OC[C@H]1O[C@@]2(C[C@H](c3ccc4ccccc4c3)NO2)[C@H](O)[C@@H](O)[C@@H]1O | 347.367 | -0.0241 | 111.41 | 2 | 25 | 5 | 7 | 0.518913 |
2qrq | 1.8 | 2,008 | S13 | A | 998 | ki | = | 7.9 | uM | -5.102373 | MOAD | Ki=7.9uM | P00489 | Glycogen phosphorylase, muscle form | Cc1ccc([C@H]2C[C@]3(ON2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1 | 311.334 | -0.86888 | 111.41 | 2 | 22 | 5 | 7 | 0.482674 |
2qrv | 2.89 | 2,007 | SAH | D | 4 | ic50 | >= | 50,000 | nM | -4.30103 | BindingDB | IC50=>50000nM | Q9UJW3,Q9Y6K1 | DNA (cytosine-5)-methyltransferase 3-like,DNA (cytosine-5)-methyltransferase 3A | 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 |
2qrv | 2.89 | 2,007 | SAH | H | 8 | ic50 | >= | 50,000 | nM | -4.30103 | BindingDB | IC50=>50000nM | Q9Y6K1,Q9UJW3 | DNA (cytosine-5)-methyltransferase 3A,DNA (cytosine-5)-methyltransferase 3-like | 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 |
2qrv | 2.89 | 2,007 | SAH | E | 5 | ic50 | >= | 50,000 | nM | -4.30103 | BindingDB | IC50=>50000nM | Q9Y6K1,Q9UJW3 | DNA (cytosine-5)-methyltransferase 3A,DNA (cytosine-5)-methyltransferase 3-like | 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 |
2qrv | 2.89 | 2,007 | SAH | A | 1 | ic50 | >= | 50,000 | nM | -4.30103 | BindingDB | IC50=>50000nM | Q9Y6K1,Q9UJW3 | DNA (cytosine-5)-methyltransferase 3A,DNA (cytosine-5)-methyltransferase 3-like | 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 |
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