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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
6zir | 1.9 | 2,020 | EZZ | A | 205 | kd | = | 33 | uM | -4.481486 | MOAD | Kd=33.0uM | P01111 | GTPase NRas | C[NH+](C)Cc1[nH]c2ccccc2c1[C@H]1NC(=O)c2ccc(O)cc21 | 322.388 | 1.3508 | 69.56 | 3 | 24 | 4 | 2 | 0.587889 |
6zir | 1.9 | 2,020 | EZZ | A | 204 | kd | = | 33 | uM | -4.481486 | MOAD | Kd=33.0uM | P01111 | GTPase NRas | C[NH+](C)Cc1[nH]c2ccccc2c1[C@H]1NC(=O)c2ccc(O)cc21 | 322.388 | 1.3508 | 69.56 | 3 | 24 | 4 | 2 | 0.587889 |
6zjd | 1.75 | 2,020 | ATP | A | 301 | kd | = | 13 | uM | -4.886057 | MOAD | Kd=13.0uM | Q9UIJ7 | GTP:AMP phosphotransferase AK3, mitochondrial | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 503.15 | -4.157 | 290.45 | 8 | 31 | 3 | 18 | 0.28788 |
6zjz | 2.489 | 2,020 | QLH | A | 921 | ic50 | = | 120 | nM | -6.920819 | MOAD | ic50=120.0nM | Q9NR97,Q9NR97 | Toll-like receptor 8,Toll-like receptor 8 | N#Cc1ccc(N2C[C@H]([NH3+])C[C@H](C(F)(F)F)C2)c2cccnc12 | 321.326 | 2.10558 | 67.56 | 1 | 23 | 1 | 3 | 0.874515 |
6zjz | 2.489 | 2,020 | QLH | B | 918 | ic50 | = | 120 | nM | -6.920819 | MOAD | ic50=120.0nM | Q9NR97,Q9NR97 | Toll-like receptor 8,Toll-like receptor 8 | N#Cc1ccc(N2C[C@H]([NH3+])C[C@H](C(F)(F)F)C2)c2cccnc12 | 321.326 | 2.10558 | 67.56 | 1 | 23 | 1 | 3 | 0.874515 |
6zl5 | 1.645 | 2,020 | F0K | A | 203 | kd | = | 2 | uM | -5.69897 | MOAD | Kd=2.0uM | P01116 | GTPase KRas | Cn1cnc(Cn2ccc3ccc(C[NH2+]Cc4[nH]c5ccccc5c4[C@H]4NC(=O)c5ccc(O)cc54)cc32)c1 | 517.613 | 3.7064 | 104.48 | 7 | 39 | 4 | 5 | 0.259547 |
6zln | 1.7 | 2,020 | PKB | A | 503 | ki | = | 0.036 | uM | -7.443697 | MOAD | Ki=0.036uM | P49759 | Dual specificity protein kinase CLK1 | CCOc1ccc2c(-c3ccnc(Nc4cc(OC)cc(C(F)(F)F)c4)n3)cnn2n1 | 430.39 | 4.356 | 86.46 | 6 | 31 | 1 | 8 | 0.486509 |
6zly | 1.79 | 2,020 | QMH | A | 501 | kd | = | 94 | nM | -7.026872 | MOAD | Kd=94.0nM | P37231 | Peroxisome proliferator-activated receptor gamma | CCCCCCOc1ccc(C(=O)N[C@H](C(=O)[O-])C(C)C)cc1 | 320.409 | 2.15 | 78.46 | 10 | 23 | 1 | 4 | 0.67004 |
6znd | 2.35 | 2,020 | QMZ | A | 1003 | ic50 | = | 66 | nM | -7.180456 | MOAD | ic50=66.0nM | O00408,O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase,cGMP-dependent 3',5'-cyclic phosphodiesterase | COc1cc(C(=O)N2CCC[C@H](c3ccnc4ncnn34)C2)cc(OC)c1OC | 397.435 | 2.1699 | 91.08 | 5 | 29 | 0 | 8 | 0.651528 |
6znd | 2.35 | 2,020 | QMZ | B | 1003 | ic50 | = | 66 | nM | -7.180456 | MOAD | ic50=66.0nM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | COc1cc(C(=O)N2CCC[C@H](c3ccnc4ncnn34)C2)cc(OC)c1OC | 397.435 | 2.1699 | 91.08 | 5 | 29 | 0 | 8 | 0.651528 |
6zqs | 1.95 | 2,020 | 3FF | A | 400 | ic50 | = | 40 | nM | -7.39794 | BindingDB | IC50=40nM | Q16539 | Mitogen-activated protein kinase 14 | O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(OC[C@H](O)CO)cc21 | 425.431 | 3.77 | 78.79 | 6 | 31 | 3 | 5 | 0.560478 |
6zqz | 1.88 | 2,020 | QOQ | A | 1003 | ic50 | = | 24 | nM | -7.619789 | MOAD | ic50=24.0nM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | Cc1cc(C[N@@H+]2CCC[C@H](c3cc(C(F)F)nc4ncnn34)C2)cc(Cl)n1 | 393.849 | 2.38122 | 60.41 | 4 | 27 | 1 | 5 | 0.691304 |
6zqz | 1.88 | 2,020 | QOQ | B | 1003 | ic50 | = | 24 | nM | -7.619789 | MOAD | ic50=24.0nM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | Cc1cc(C[N@@H+]2CCC[C@H](c3cc(C(F)F)nc4ncnn34)C2)cc(Cl)n1 | 393.849 | 2.38122 | 60.41 | 4 | 27 | 1 | 5 | 0.691304 |
6zqz | 1.88 | 2,020 | QOQ | C | 1003 | ic50 | = | 24 | nM | -7.619789 | MOAD | ic50=24.0nM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | Cc1cc(C[N@@H+]2CCC[C@H](c3cc(C(F)F)nc4ncnn34)C2)cc(Cl)n1 | 393.849 | 2.38122 | 60.41 | 4 | 27 | 1 | 5 | 0.691304 |
6zqz | 1.88 | 2,020 | QOQ | D | 1003 | ic50 | = | 24 | nM | -7.619789 | MOAD | ic50=24.0nM | O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase | Cc1cc(C[N@@H+]2CCC[C@H](c3cc(C(F)F)nc4ncnn34)C2)cc(Cl)n1 | 393.849 | 2.38122 | 60.41 | 4 | 27 | 1 | 5 | 0.691304 |
6zr6 | 1.5 | 2,021 | F45 | A | 304 | ki | = | 7 | nM | -8.154902 | BindingDB | Ki=7.0nM | Q9BPX1 | 17-beta-hydroxysteroid dehydrogenase 14 | O=C(c1ccc(F)c(O)c1)c1cccc(-c2ccc(O)c(O)c2)n1 | 325.295 | 3.2355 | 90.65 | 3 | 24 | 3 | 5 | 0.507885 |
6zr8 | 1.79 | 2,021 | QOZ | A | 302 | ki | = | 43 | nM | -7.366532 | BindingDB | Ki=43nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(NC(=O)C[NH+]2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 | 465.599 | 1.2626 | 96.94 | 7 | 33 | 3 | 4 | 0.489531 |
6zr9 | 2.05 | 2,021 | QOZ | A | 302 | ki | = | 8.9 | nM | -8.05061 | BindingDB | Ki=8.9nM | P43166 | Carbonic anhydrase 7 | NS(=O)(=O)c1ccc(NC(=O)C[NH+]2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 | 465.599 | 1.2626 | 96.94 | 7 | 33 | 3 | 4 | 0.489531 |
6zsi | 1.914 | 2,020 | GNP | A | 201 | kd | = | 0.29 | uM | -6.537602 | MOAD | Kd=0.29uM | P61006,Q8NDI1 | Ras-related protein Rab-8A,EH domain-binding protein 1 | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])NP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 518.165 | -5.2907 | 313.22 | 8 | 32 | 5 | 17 | 0.203675 |
6zsi | 1.914 | 2,020 | GNP | B | 201 | kd | = | 0.29 | uM | -6.537602 | MOAD | Kd=0.29uM | P61006,Q8NDI1 | Ras-related protein Rab-8A,EH domain-binding protein 1 | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])NP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 518.165 | -5.2907 | 313.22 | 8 | 32 | 5 | 17 | 0.203675 |
6zsj | 2.0 | 2,020 | GNP | A | 201 | kd | = | 0.24 | uM | -6.619789 | MOAD | Kd=0.24uM | P61006,Q8NDI1 | Ras-related protein Rab-8A,EH domain-binding protein 1 | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])NP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 518.165 | -5.2907 | 313.22 | 8 | 32 | 5 | 17 | 0.203675 |
6zsj | 2.0 | 2,020 | GNP | B | 201 | kd | = | 0.24 | uM | -6.619789 | MOAD | Kd=0.24uM | P61006,Q8NDI1 | Ras-related protein Rab-8A,EH domain-binding protein 1 | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])NP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 518.165 | -5.2907 | 313.22 | 8 | 32 | 5 | 17 | 0.203675 |
6zug | 1.8 | 2,020 | QPW | H | 1001 | ic50 | = | 12 | nM | -7.920819 | MOAD | ic50=12.0nM | P00734,P00734 | Prothrombin,Prothrombin | CCCN(C[C@@H]1CCOC1)C(=O)c1cc(OC)c2oc(NCc3cccc(Cl)c3)nc2c1 | 457.958 | 4.9906 | 76.83 | 9 | 32 | 1 | 6 | 0.487404 |
6zuh | 1.7 | 2,020 | N6H | H | 1001 | ic50 | = | 27 | nM | -7.568636 | MOAD | ic50=27.0nM | P00734,P00734 | Prothrombin,Prothrombin | COc1cc(C(=O)N2CCOC(C)(C)C2)cc2nc(NCc3cccc(Cl)c3)oc12 | 429.904 | 4.3529 | 76.83 | 5 | 30 | 1 | 6 | 0.649213 |
6zun | 1.793 | 2,020 | QQ5 | H | 1001 | ic50 | = | 10 | nM | -8 | MOAD | ic50=10.0nM | P00734,P00734 | Prothrombin,Prothrombin | COc1cc(C(=O)N2CC[C@@H](O)[C@H](C)C2)cc2nc(NCc3cccc(Cl)c3)oc12 | 429.904 | 3.9448 | 87.83 | 5 | 30 | 2 | 6 | 0.638208 |
6zuu | 1.94 | 2,020 | QQN | H | 1001 | ic50 | = | 3,900 | nM | -5.408935 | MOAD | ic50=3900.0nM | P00734,P00734 | Prothrombin,Prothrombin | COc1cc(C(=O)N2CC[C@@H](O)[C@H](C)C2)cc2oc(NCc3cccc(Cl)c3)nc12 | 429.904 | 3.9448 | 87.83 | 5 | 30 | 2 | 6 | 0.638208 |
6zuv | 1.54 | 2,020 | B1J | A | 511 | ic50 | = | 11.5 | uM | -4.939302 | MOAD | ic50=11.5uM | Q6P988 | Palmitoleoyl-protein carboxylesterase NOTUM | OCc1cn(-c2ccc(Cl)cc2)nn1 | 209.636 | 1.413 | 50.94 | 2 | 14 | 1 | 4 | 0.813926 |
6zuw | 2.0 | 2,020 | QQK | H | 1001 | ic50 | = | 0.4 | nM | -9.39794 | MOAD | ic50=0.4nM | P00734,P00734 | Prothrombin,Prothrombin | CC[C@@H]1CO[C@@](C)(CCO)CN1C(=O)c1cc(OC)c2oc(N[C@H](C)c3cccc(Cl)c3)nc2c1 | 502.011 | 5.055 | 97.06 | 8 | 35 | 2 | 7 | 0.445167 |
6zux | 1.94 | 2,020 | QQE | H | 1001 | ic50 | = | 4 | nM | -8.39794 | MOAD | ic50=4.0nM | P00734,P00734 | Prothrombin,Prothrombin | COc1cc(C(=O)N2C[C@H](C)OC[C@@H]2CCO)cc2nc(N[C@H](C)c3cccc(Cl)c3)oc12 | 473.957 | 4.2748 | 97.06 | 7 | 33 | 2 | 7 | 0.528327 |
6zv7 | 1.94 | 2,020 | QQW | H | 302 | ic50 | = | 6 | nM | -8.221849 | MOAD | ic50=6.0nM | P00734,P00734 | Prothrombin,Prothrombin | COc1cc(C(=O)N2C[C@@H](C)OC[C@H]2CCO)cc2nc(N[C@H](C)c3cccc(Cl)c3)oc12 | 473.957 | 4.2748 | 97.06 | 7 | 33 | 2 | 7 | 0.528327 |
6zv8 | 1.7 | 2,020 | QQT | H | 1001 | ic50 | = | 0.7 | nM | -9.154902 | MOAD | ic50=0.7nM | P00734,P00734 | Prothrombin,Prothrombin | COc1cc(C(=O)N2C[C@H](C)OC[C@@H]2CCO)cc2nc(N[C@H](CF)c3cccc(Cl)c3)oc12 | 491.947 | 4.2244 | 97.06 | 8 | 34 | 2 | 7 | 0.486494 |
6zvl | 1.3 | 2,020 | QR2 | A | 509 | ic50 | = | 18 | nM | -7.744727 | MOAD | ic50=18.0nM | Q6P988 | Palmitoleoyl-protein carboxylesterase NOTUM | O=c1[nH]nc(-c2ccc(Cl)c(C(F)(F)F)c2)o1 | 264.59 | 2.7021 | 58.89 | 1 | 17 | 1 | 3 | 0.861383 |
6zwp | 1.9 | 2,020 | OE8 | A | 401 | ic50 | = | 22.1 | nM | -7.655608 | MOAD | ic50=22.1nM | Q16539 | Mitogen-activated protein kinase 14 | Nc1c(C(=O)NCc2ccc(C(=O)N[C@@H](CCC3CCCCC3)C(=O)Nc3ccc(F)cc3)cc2)cnn1-c1ccccc1 | 596.707 | 5.6212 | 131.14 | 11 | 44 | 4 | 6 | 0.178512 |
6zwr | 1.9 | 2,020 | OEB | A | 401 | ic50 | = | 21.7 | nM | -7.66354 | MOAD | ic50=21.7nM | P47811 | Mitogen-activated protein kinase 14 | Nc1c(C(=O)NCc2ccc(C(=O)N[C@@H](CCC3CCCCC3)C(=O)NCc3ccncc3)cc2)cnn1-c1ccccc1 | 593.732 | 4.5548 | 144.03 | 12 | 44 | 4 | 7 | 0.189693 |
6zxo | 2.6 | 2,021 | D16 | A | 401 | ic50 | = | 29,000 | nM | -4.537602 | BindingDB | IC50=29000nM | P04818,P04818 | Thymidylate synthase,Thymidylate synthase | Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])s3)ccc2[nH]1 | 456.48 | -0.69218 | 158.35 | 9 | 32 | 2 | 9 | 0.427987 |
6zxo | 2.6 | 2,021 | UFP | A | 402 | ki | = | 14 | nM | -7.853872 | BindingDB | Ki=14nM | P04818,P04818,P04818 | Thymidylate synthase,Thymidylate synthase,Thymidylate synthase | O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)cc1F | 324.157 | -2.8306 | 156.74 | 4 | 21 | 2 | 9 | 0.561025 |
6zxo | 2.6 | 2,021 | UFP | B | 402 | ki | = | 14 | nM | -7.853872 | BindingDB | Ki=14nM | P04818,P04818 | Thymidylate synthase,Thymidylate synthase | O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)cc1F | 324.157 | -2.8306 | 156.74 | 4 | 21 | 2 | 9 | 0.561025 |
6zxo | 2.6 | 2,021 | D16 | B | 401 | ic50 | = | 29,000 | nM | -4.537602 | BindingDB | IC50=29000nM | P04818,P04818 | Thymidylate synthase,Thymidylate synthase | Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])s3)ccc2[nH]1 | 456.48 | -0.69218 | 158.35 | 9 | 32 | 2 | 9 | 0.427987 |
6zxo | 2.6 | 2,021 | UFP | C | 402 | ki | = | 14 | nM | -7.853872 | BindingDB | Ki=14nM | P04818,P04818 | Thymidylate synthase,Thymidylate synthase | O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)cc1F | 324.157 | -2.8306 | 156.74 | 4 | 21 | 2 | 9 | 0.561025 |
6zxo | 2.6 | 2,021 | D16 | C | 401 | ic50 | = | 29,000 | nM | -4.537602 | BindingDB | IC50=29000nM | P04818,P04818,P04818,P04818 | Thymidylate synthase,Thymidylate synthase,Thymidylate synthase,Thymidylate synthase | Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])s3)ccc2[nH]1 | 456.48 | -0.69218 | 158.35 | 9 | 32 | 2 | 9 | 0.427987 |
6zxo | 2.6 | 2,021 | UFP | D | 402 | ki | = | 14 | nM | -7.853872 | BindingDB | Ki=14nM | P04818,P04818 | Thymidylate synthase,Thymidylate synthase | O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)cc1F | 324.157 | -2.8306 | 156.74 | 4 | 21 | 2 | 9 | 0.561025 |
6zxo | 2.6 | 2,021 | D16 | D | 401 | ic50 | = | 29,000 | nM | -4.537602 | BindingDB | IC50=29000nM | P04818,P04818 | Thymidylate synthase,Thymidylate synthase | Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])s3)ccc2[nH]1 | 456.48 | -0.69218 | 158.35 | 9 | 32 | 2 | 9 | 0.427987 |
6zxo | 2.6 | 2,021 | UFP | E | 402 | ki | = | 14 | nM | -7.853872 | BindingDB | Ki=14nM | P04818,P04818 | Thymidylate synthase,Thymidylate synthase | O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)cc1F | 324.157 | -2.8306 | 156.74 | 4 | 21 | 2 | 9 | 0.561025 |
6zxo | 2.6 | 2,021 | D16 | E | 401 | ic50 | = | 29,000 | nM | -4.537602 | BindingDB | IC50=29000nM | P04818,P04818,P04818,P04818 | Thymidylate synthase,Thymidylate synthase,Thymidylate synthase,Thymidylate synthase | Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])s3)ccc2[nH]1 | 456.48 | -0.69218 | 158.35 | 9 | 32 | 2 | 9 | 0.427987 |
6zxo | 2.6 | 2,021 | D16 | F | 401 | ic50 | = | 29,000 | nM | -4.537602 | BindingDB | IC50=29000nM | P04818,P04818 | Thymidylate synthase,Thymidylate synthase | Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])s3)ccc2[nH]1 | 456.48 | -0.69218 | 158.35 | 9 | 32 | 2 | 9 | 0.427987 |
6zxo | 2.6 | 2,021 | UFP | F | 402 | ki | = | 14 | nM | -7.853872 | BindingDB | Ki=14nM | P04818,P04818 | Thymidylate synthase,Thymidylate synthase | O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)cc1F | 324.157 | -2.8306 | 156.74 | 4 | 21 | 2 | 9 | 0.561025 |
6zy5 | NMR | 2,021 | EVP | D | 101 | ic50 | = | 56,000 | nM | -4.251812 | BindingDB | EC50=810nM,IC50=56000nM | P11388,P11388 | DNA topoisomerase 2-alpha,DNA topoisomerase 2-alpha | COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O | 588.562 | 1.3386 | 160.83 | 5 | 42 | 3 | 13 | 0.429829 |
6zy5 | NMR | 2,021 | EVP | F | 101 | ic50 | = | 56,000 | nM | -4.251812 | BindingDB | EC50=810nM,IC50=56000nM | P11388,P11388 | DNA topoisomerase 2-alpha,DNA topoisomerase 2-alpha | COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O | 588.562 | 1.3386 | 160.83 | 5 | 42 | 3 | 13 | 0.429829 |
6zy6 | NMR | 2,021 | EVP | D | 101 | ic50 | = | 56,000 | nM | -4.251812 | BindingDB | EC50=810nM,IC50=56000nM | P11388,P11388 | DNA topoisomerase 2-alpha,DNA topoisomerase 2-alpha | COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O | 588.562 | 1.3386 | 160.83 | 5 | 42 | 3 | 13 | 0.429829 |
6zy6 | NMR | 2,021 | EVP | F | 101 | ic50 | = | 56,000 | nM | -4.251812 | BindingDB | EC50=810nM,IC50=56000nM | P11388,P11388 | DNA topoisomerase 2-alpha,DNA topoisomerase 2-alpha | COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O | 588.562 | 1.3386 | 160.83 | 5 | 42 | 3 | 13 | 0.429829 |
6zy7 | NMR | 2,021 | EVP | D | 101 | ic50 | = | 56,000 | nM | -4.251812 | BindingDB | EC50=810nM,IC50=56000nM | P11388,P11388 | DNA topoisomerase 2-alpha,DNA topoisomerase 2-alpha | COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O | 588.562 | 1.3386 | 160.83 | 5 | 42 | 3 | 13 | 0.429829 |
6zy7 | NMR | 2,021 | EVP | F | 101 | ic50 | = | 56,000 | nM | -4.251812 | BindingDB | EC50=810nM,IC50=56000nM | P11388,P11388 | DNA topoisomerase 2-alpha,DNA topoisomerase 2-alpha | COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O | 588.562 | 1.3386 | 160.83 | 5 | 42 | 3 | 13 | 0.429829 |
6zy8 | NMR | 2,021 | EVP | D | 101 | ic50 | = | 56,000 | nM | -4.251812 | BindingDB | EC50=810nM,IC50=56000nM | P11388,P11388 | DNA topoisomerase 2-alpha,DNA topoisomerase 2-alpha | COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O | 588.562 | 1.3386 | 160.83 | 5 | 42 | 3 | 13 | 0.429829 |
6zy8 | NMR | 2,021 | EVP | F | 101 | ic50 | = | 56,000 | nM | -4.251812 | BindingDB | EC50=810nM,IC50=56000nM | P11388,P11388 | DNA topoisomerase 2-alpha,DNA topoisomerase 2-alpha | COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O | 588.562 | 1.3386 | 160.83 | 5 | 42 | 3 | 13 | 0.429829 |
7a0p | 2.18 | 2,020 | QTW | A | 1205 | ki | = | 31.28 | nM | -7.504733 | MOAD | Ki=31.28nM | Q5FAJ3 | Leucine--tRNA ligase | CC(C)C[C@H]([NH3+])C(=O)NS(=O)(=O)OC[C@H]1OC[C@@H](CCCn2cc(CNC(=O)c3ccccc3)nn2)[C@H](O)[C@@H]1O | 583.688 | -1.2407 | 209.61 | 14 | 40 | 5 | 11 | 0.178531 |
7a12 | 2.0 | 2,020 | QVK | A | 510 | ic50 | = | 0 | M | -8 | MOAD | ic50=1e-08M | P50579 | Methionine aminopeptidase 2 | NC(=O)c1[nH]c2ccc(Cl)cc2c1-c1ccccc1 | 270.719 | 3.5872 | 58.88 | 2 | 19 | 2 | 1 | 0.734485 |
7a14 | 2.14 | 2,020 | QVB | A | 508 | ic50 | = | 0 | M | -8 | MOAD | ic50=1e-08M | P50579 | Methionine aminopeptidase 2 | CC(C)Oc1ccccc1-c1c(C(N)=O)[nH]c2cc(F)c(Cl)cc12 | 346.789 | 4.5135 | 68.11 | 4 | 24 | 2 | 2 | 0.729203 |
7a15 | 2.15 | 2,020 | QV5 | A | 508 | ic50 | = | 0 | M | -8 | MOAD | ic50=1e-08M | P50579 | Methionine aminopeptidase 2 | CC(C)Oc1cc(N2CC[NH2+]CC2)ccc1-c1c(C(N)=O)[nH]c2cc(F)c(Cl)cc12 | 431.919 | 2.8969 | 87.96 | 5 | 30 | 3 | 3 | 0.580046 |
7a16 | 1.9 | 2,020 | HZE | A | 508 | ic50 | = | 0 | M | -8 | MOAD | ic50=1e-08M | P50579 | Methionine aminopeptidase 2 | CC(C)Oc1cc(N2CC[NH2+]CC2)ccc1-c1c(C(N)=O)[nH]c2cc(F)c(F)cc12 | 415.464 | 2.3826 | 87.96 | 5 | 30 | 3 | 3 | 0.59796 |
7a1b | 1.287 | 2,020 | QXW | A | 401 | ic50 | = | 2.36 | uM | -5.627088 | MOAD | ic50=2.36uM | P19784 | Casein kinase II subunit alpha' | Brc1cc2[nH]nnc2nc1Br | 277.907 | 1.8779 | 54.46 | 0 | 11 | 1 | 3 | 0.748348 |
7a1z | 1.024 | 2,020 | QWN | A | 401 | ic50 | = | 3.38 | uM | -5.471083 | MOAD | ic50=3.38uM | P19784 | Casein kinase II subunit alpha' | Clc1nc2nn[nH]c2cc1Br | 233.456 | 1.7688 | 54.46 | 0 | 11 | 1 | 3 | 0.705658 |
7a22 | 1.01 | 2,020 | QWW | A | 402 | ic50 | = | 1.98 | uM | -5.703335 | MOAD | ic50=1.98uM | P19784 | Casein kinase II subunit alpha' | Brc1nc2nn[nH]c2c(Br)c1Br | 356.803 | 2.6404 | 54.46 | 0 | 12 | 1 | 3 | 0.738256 |
7a28 | 1.89 | 2,021 | QWT | A | 1001 | ic50 | = | 49 | nM | -7.309804 | BindingDB | IC50=49nM | Q8WQX9 | Phosphodiesterase | 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 |
7a28 | 1.89 | 2,021 | QWT | B | 1001 | ic50 | = | 49 | nM | -7.309804 | BindingDB | IC50=49nM | Q8WQX9,Q8WQX9 | Phosphodiesterase,Phosphodiesterase | 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 |
7a2a | 1.9 | 2,020 | 57N | A | 1101 | ic50 | >= | 50,000 | nM | -4.30103 | BindingDB | IC50=>50000nM | P00533 | Epidermal growth factor receptor | O=C(Nc1nccs1)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O | 349.415 | 3.4789 | 62.3 | 4 | 25 | 1 | 4 | 0.784298 |
7a2a | 1.9 | 2,020 | 57N | B | 1101 | ic50 | >= | 50,000 | nM | -4.30103 | BindingDB | IC50=>50000nM | P00533 | Epidermal growth factor receptor | O=C(Nc1nccs1)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O | 349.415 | 3.4789 | 62.3 | 4 | 25 | 1 | 4 | 0.784298 |
7a2f | 2.0 | 2,021 | QWZ | B | 1007 | ic50 | = | 630 | nM | -6.200659 | BindingDB | IC50=630nM | Q8WQX9 | Phosphodiesterase | COc1ccc(CCOc2cc(C3=NN(C4CCCCCC4)C(=O)C3(C)C)ccc2OC)cc1 | 464.606 | 5.6206 | 60.36 | 8 | 34 | 0 | 5 | 0.475849 |
7a49 | 2.03 | 2,020 | QWN | A | 401 | ic50 | = | 3.26 | uM | -5.486782 | MOAD | ic50=3.26uM | P68400 | Casein kinase II subunit alpha | Clc1nc2nn[nH]c2cc1Br | 233.456 | 1.7688 | 54.46 | 0 | 11 | 1 | 3 | 0.705658 |
7a49 | 2.03 | 2,020 | QWN | B | 401 | ic50 | = | 3.26 | uM | -5.486782 | MOAD | ic50=3.26uM | P68400 | Casein kinase II subunit alpha | Clc1nc2nn[nH]c2cc1Br | 233.456 | 1.7688 | 54.46 | 0 | 11 | 1 | 3 | 0.705658 |
7a4b | 2.06 | 2,020 | QXW | A | 402 | ic50 | = | 2.56 | uM | -5.59176 | MOAD | ic50=2.56uM | P68400 | Casein kinase II subunit alpha | Brc1cc2[nH]nnc2nc1Br | 277.907 | 1.8779 | 54.46 | 0 | 11 | 1 | 3 | 0.748348 |
7a4b | 2.06 | 2,020 | QXW | B | 402 | ic50 | = | 2.56 | uM | -5.59176 | MOAD | ic50=2.56uM | P68400 | Casein kinase II subunit alpha | Brc1cc2[nH]nnc2nc1Br | 277.907 | 1.8779 | 54.46 | 0 | 11 | 1 | 3 | 0.748348 |
7a4c | 2.502 | 2,020 | QWW | A | 401 | ic50 | = | 3.82 | uM | -5.417937 | MOAD | ic50=3.82uM | P68400 | Casein kinase II subunit alpha | Brc1nc2nn[nH]c2c(Br)c1Br | 356.803 | 2.6404 | 54.46 | 0 | 12 | 1 | 3 | 0.738256 |
7a4c | 2.502 | 2,020 | QWW | B | 401 | ic50 | = | 3.82 | uM | -5.417937 | MOAD | ic50=3.82uM | P68400 | Casein kinase II subunit alpha | Brc1nc2nn[nH]c2c(Br)c1Br | 356.803 | 2.6404 | 54.46 | 0 | 12 | 1 | 3 | 0.738256 |
7a54 | 2.7 | 2,020 | DAN | A | 801 | ki | = | 1,600 | nM | -5.79588 | BindingDB | IC50=4800nM,Ki=1.6e+3nM | P62575 | Sialidase A | CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1O | 290.248 | -4.4013 | 159.38 | 5 | 20 | 5 | 8 | 0.3391 |
7a54 | 2.7 | 2,020 | DAN | B | 801 | ki | = | 1,600 | nM | -5.79588 | BindingDB | IC50=4800nM,Ki=1.6e+3nM | P62575 | Sialidase A | CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1O | 290.248 | -4.4013 | 159.38 | 5 | 20 | 5 | 8 | 0.3391 |
7a5q | 1.68 | 2,020 | SLB | A | 301 | kd | = | 300 | nM | -6.522879 | MOAD | Kd=300.0nM | Q9KR64 | DctP family TRAP transporter solute-binding subunit | CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)[O-])C[C@@H]1O | 308.263 | -5.2065 | 179.61 | 5 | 21 | 6 | 9 | 0.289142 |
7a5q | 1.68 | 2,020 | SLB | B | 401 | kd | = | 300 | nM | -6.522879 | MOAD | Kd=300.0nM | Q9KR64 | DctP family TRAP transporter solute-binding subunit | CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)[O-])C[C@@H]1O | 308.263 | -5.2065 | 179.61 | 5 | 21 | 6 | 9 | 0.289142 |
7a65 | NMR | 2,020 | CLR | A | 1300 | 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 |
7a69 | NMR | 2,020 | CLR | A | 1407 | 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 |
7a69 | NMR | 2,020 | CLR | A | 1406 | 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 |
7a69 | NMR | 2,020 | CLR | A | 1404 | 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 |
7a69 | NMR | 2,020 | CLR | A | 1405 | 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 |
7a69 | NMR | 2,020 | CLR | A | 1402 | 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 |
7a69 | NMR | 2,020 | CLR | A | 1408 | 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 |
7a6c | 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 |
7a6c | NMR | 2,020 | CLR | A | 1310 | 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 |
7a6c | NMR | 2,020 | CLR | A | 1311 | 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 |
7a6c | NMR | 2,020 | R0Z | A | 1301 | ki | = | 440 | nM | -6.356547 | BindingDB | IC50=193nM,EC50=2000nM,Ki=440nM | P08183 | Multidrug resistance protein 1 | COc1cc2c(cc1OC)C[N@@H+](CCc1ccc(NC(=O)c3cccc4c(=O)c5cccc(OC)c5[nH]c34)cc1)CC2 | 564.662 | 4.1431 | 94.09 | 8 | 42 | 3 | 5 | 0.246475 |
7a6c | NMR | 2,020 | R0Z | A | 1302 | ki | = | 440 | nM | -6.356547 | BindingDB | IC50=193nM,EC50=2000nM,Ki=440nM | P08183 | Multidrug resistance protein 1 | COc1cc2c(cc1OC)C[N@H+](CCc1ccc(NC(=O)c3cccc4c(=O)c5cccc(OC)c5[nH]c34)cc1)CC2 | 564.662 | 4.1431 | 94.09 | 8 | 42 | 3 | 5 | 0.246475 |
7a6c | NMR | 2,020 | CLR | A | 1303 | 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 |
7a6e | NMR | 2,020 | CLR | A | 1312 | 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 |
7a6e | NMR | 2,020 | R1H | A | 1301 | ic50 | = | 223 | nM | -6.651695 | BindingDB | IC50=223nM,EC50=68nM | P08183 | Multidrug resistance protein 1 | COc1cc2c(cc1OC)C[N@@H+](CCc1ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc1)CC2 | 647.752 | 4.9575 | 112.45 | 11 | 48 | 3 | 7 | 0.185951 |
7a6e | NMR | 2,020 | CLR | A | 1308 | 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 |
7a6e | NMR | 2,020 | CLR | A | 1307 | 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 |
7a6e | 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 |
7a6e | NMR | 2,020 | R1H | A | 1302 | ic50 | = | 223 | nM | -6.651695 | BindingDB | IC50=223nM,EC50=68nM | P08183 | Multidrug resistance protein 1 | COc1cc2c(cc1OC)C[N@H+](CCc1ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc1)CC2 | 647.752 | 4.9575 | 112.45 | 11 | 48 | 3 | 7 | 0.185951 |
7a6e | NMR | 2,020 | CLR | A | 1310 | 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 |
7a6e | NMR | 2,020 | CLR | A | 1309 | 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 |
7a6e | NMR | 2,020 | CLR | A | 1313 | 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 | 1309 | 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 |
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