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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
6d1j | 1.15 | 2,019 | 7SX | A | 303 | ki | = | 56.2 | uM | -4.250264 | MOAD | Ki=56.2uM | C7C422 | Metallo-beta-lactamase type 2 | Cc1cc(C)c2c(CP(=O)([O-])[O-])cc(=O)[nH]c2c1 | 265.205 | 0.55864 | 96.05 | 2 | 18 | 1 | 4 | 0.802136 |
6d1k | 1.2 | 2,019 | M3Q | A | 303 | ki | = | 741.3 | uM | -3.130006 | MOAD | Ki=741.3uM | C7C422 | Metallo-beta-lactamase type 2 | O=P([O-])([O-])Cc1cccc2cccnc12 | 221.152 | 0.6485 | 76.08 | 2 | 15 | 0 | 4 | 0.697346 |
6d1y | 1.93 | 2,018 | FQJ | A | 801 | ic50 | = | 3,300 | nM | -5.481486 | BindingDB | IC50=3300nM | P04629 | High affinity nerve growth factor receptor | Cc1cc(NC(=O)c2ccc(Cl)cc2Cl)n(-c2ccccc2)n1 | 346.217 | 4.73982 | 46.92 | 3 | 23 | 1 | 3 | 0.744597 |
6d1z | 1.87 | 2,018 | FQM | A | 803 | kd | = | 80 | nM | -7.09691 | BindingDB | IC50=25nM,Kd=80nM | P04629 | High affinity nerve growth factor receptor | NC(=O)c1cc(NC(=O)c2cc(-c3cccc(N)n3)ccc2Cl)n(-c2ccccc2)n1 | 432.871 | 3.5211 | 128.92 | 5 | 31 | 3 | 6 | 0.443985 |
6d20 | 1.94 | 2,018 | FQG | A | 802 | kd | = | 4.2 | nM | -8.376751 | BindingDB | IC50=10.0nM,Kd=4.2nM | P04629 | High affinity nerve growth factor receptor | CC(C)(O)CNC(=O)c1cc(NC(=O)c2cc(-c3ccccn3)c(Cl)cc2Cl)n(-c2ccccc2)n1 | 524.408 | 4.9941 | 109.14 | 7 | 36 | 3 | 6 | 0.315622 |
6d28 | 1.75 | 2,018 | NEC | A | 401 | kd | = | 200 | nM | -6.69897 | MOAD | Kd=200.0nM | P41148 | Endoplasmin | CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 308.298 | -1.8362 | 148.41 | 3 | 22 | 4 | 9 | 0.516844 |
6d2i | 3.192 | 2,019 | 35R | A | 901 | kd | = | 11 | nM | -7.958607 | BindingDB | Kd=11nM | O60674 | Tyrosine-protein kinase | O=C(Nc1c[nH]nc1-c1nc2cc(C[NH+]3CCOCC3)ccc2[nH]1)NC1CC1 | 382.448 | 0.652 | 112.16 | 5 | 28 | 5 | 4 | 0.446029 |
6d2i | 3.192 | 2,019 | 35R | B | 901 | kd | = | 11 | nM | -7.958607 | BindingDB | Kd=11nM | O60674,O60674 | Tyrosine-protein kinase,Tyrosine-protein kinase | O=C(Nc1c[nH]nc1-c1nc2cc(C[NH+]3CCOCC3)ccc2[nH]1)NC1CC1 | 382.448 | 0.652 | 112.16 | 5 | 28 | 5 | 4 | 0.446029 |
6d2n | 1.9 | 2,018 | FUS | A | 302 | ki | = | 10 | uM | -5 | MOAD | Ki=10.0uM | Q9HVB9 | Carbonic anhydrase | NS(N)(=O)=O | 96.111 | -1.8514 | 86.18 | 0 | 5 | 2 | 2 | 0.370557 |
6d2o | 1.9 | 2,018 | 4MZ | A | 302 | ki | = | 5 | uM | -5.30103 | MOAD | Ki=5.0uM | Q9HVB9 | Carbonic anhydrase | Cc1c[nH]cn1 | 82.106 | 0.71812 | 28.68 | 0 | 6 | 1 | 1 | 0.490447 |
6d3e | 2.395 | 2,019 | FT7 | A | 501 | ic50 | <= | 1 | nM | -9 | BindingDB | IC50=<1nM | P37231 | Peroxisome proliferator-activated receptor gamma | CC[C@@H](NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(F)cc1F)c1ccccc1 | 432.514 | 6.46574 | 34.03 | 6 | 32 | 1 | 2 | 0.372438 |
6d3q | 2.24 | 2,019 | 4NG | A | 501 | ki | = | 3.4 | nM | -8.468521 | MOAD | Ki=3.4nM | P0A6P9 | Enolase | O=C1[C@@H](P(=O)([O-])[O-])C[C@H](O)N1O | 195.067 | -2.7914 | 123.96 | 1 | 12 | 2 | 6 | 0.343865 |
6d3q | 2.24 | 2,019 | 4NG | B | 501 | ki | = | 3.4 | nM | -8.468521 | MOAD | Ki=3.4nM | P0A6P9 | Enolase | O=C1[C@@H](P(=O)([O-])[O-])C[C@H](O)N1O | 195.067 | -2.7914 | 123.96 | 1 | 12 | 2 | 6 | 0.343865 |
6d3q | 2.24 | 2,019 | 4NG | C | 501 | ki | = | 3.4 | nM | -8.468521 | MOAD | Ki=3.4nM | P0A6P9 | Enolase | O=C1[C@@H](P(=O)([O-])[O-])C[C@H](O)N1O | 195.067 | -2.7914 | 123.96 | 1 | 12 | 2 | 6 | 0.343865 |
6d3q | 2.24 | 2,019 | 4NG | D | 501 | ki | = | 3.4 | nM | -8.468521 | MOAD | Ki=3.4nM | P0A6P9 | Enolase | O=C1[C@@H](P(=O)([O-])[O-])C[C@H](O)N1O | 195.067 | -2.7914 | 123.96 | 1 | 12 | 2 | 6 | 0.343865 |
6d3q | 2.24 | 2,019 | 4NG | E | 501 | ki | = | 3.4 | nM | -8.468521 | MOAD | Ki=3.4nM | P0A6P9 | Enolase | O=C1[C@@H](P(=O)([O-])[O-])C[C@H](O)N1O | 195.067 | -2.7914 | 123.96 | 1 | 12 | 2 | 6 | 0.343865 |
6d3q | 2.24 | 2,019 | 4NG | F | 501 | ki | = | 3.4 | nM | -8.468521 | MOAD | Ki=3.4nM | P0A6P9 | Enolase | O=C1[C@@H](P(=O)([O-])[O-])C[C@H](O)N1O | 195.067 | -2.7914 | 123.96 | 1 | 12 | 2 | 6 | 0.343865 |
6d49 | 1.801 | 2,019 | FVP | A | 205 | kd | = | 118 | uM | -3.928118 | MOAD | Kd=118.0uM | P20138,P20138 | Myeloid cell surface antigen CD33,Myeloid cell surface antigen CD33 | Cc1cc(C(=O)NC[C@@H](O)[C@@H](O)[C@@H]2O[C@@](OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OCC[NH3+])O[C@@H]4CO)[C@H](O)[C@@H](O)[C@H]3O)(C(=O)[O-])C[C@H](O)[C@H]2NC(=O)Cn2cc(C3CCCCC3)nn2)cc(C)c1O | 972.996 | -7.21226 | 414.36 | 19 | 68 | 13 | 23 | 0.062189 |
6d49 | 1.801 | 2,019 | FVP | B | 206 | kd | = | 118 | uM | -3.928118 | MOAD | Kd=118.0uM | P20138,P20138 | Myeloid cell surface antigen CD33,Myeloid cell surface antigen CD33 | Cc1cc(C(=O)NC[C@@H](O)[C@@H](O)[C@@H]2O[C@@](OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OCC[NH3+])O[C@@H]4CO)[C@H](O)[C@@H](O)[C@H]3O)(C(=O)[O-])C[C@H](O)[C@H]2NC(=O)Cn2cc(C3CCCCC3)nn2)cc(C)c1O | 972.996 | -7.21226 | 414.36 | 19 | 68 | 13 | 23 | 0.062189 |
6d4a | 1.751 | 2,019 | FVP | A | 203 | kd | = | 118 | uM | -3.928118 | MOAD | Kd=118.0uM | P20138,P20138 | Myeloid cell surface antigen CD33,Myeloid cell surface antigen CD33 | Cc1cc(C(=O)NC[C@@H](O)[C@@H](O)[C@@H]2O[C@@](OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OCC[NH3+])O[C@@H]4CO)[C@H](O)[C@@H](O)[C@H]3O)(C(=O)[O-])C[C@H](O)[C@H]2NC(=O)Cn2cc(C3CCCCC3)nn2)cc(C)c1O | 972.996 | -7.21226 | 414.36 | 19 | 68 | 13 | 23 | 0.062189 |
6d4a | 1.751 | 2,019 | FVP | B | 202 | kd | = | 118 | uM | -3.928118 | MOAD | Kd=118.0uM | P20138,P20138 | Myeloid cell surface antigen CD33,Myeloid cell surface antigen CD33 | Cc1cc(C(=O)NC[C@@H](O)[C@@H](O)[C@@H]2O[C@@](OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OCC[NH3+])O[C@@H]4CO)[C@H](O)[C@@H](O)[C@H]3O)(C(=O)[O-])C[C@H](O)[C@H]2NC(=O)Cn2cc(C3CCCCC3)nn2)cc(C)c1O | 972.996 | -7.21226 | 414.36 | 19 | 68 | 13 | 23 | 0.062189 |
6d4q | 1.71 | 2,019 | FWG | A | 402 | ic50 | = | 0.83 | uM | -6.080922 | MOAD | ic50=0.83uM | G7CNL4 | Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | O=C(C1CCCCCC1)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1 | 401.532 | 3.0381 | 70.58 | 3 | 28 | 0 | 4 | 0.741452 |
6d4r | 1.34 | 2,019 | FWY | A | 402 | ic50 | = | 1.1 | uM | -5.958607 | MOAD | ic50=1.1uM | G7CNL4 | Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | O=C(c1cccc([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1 | 426.454 | 2.2897 | 113.72 | 4 | 30 | 0 | 6 | 0.467129 |
6d4s | 1.63 | 2,019 | FWV | A | 402 | ic50 | = | 0.9 | uM | -6.045757 | MOAD | ic50=0.9uM | G7CNL4 | Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | O=C(Nc1cccc(Cl)c1Cl)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1 | 465.362 | 4.08 | 82.61 | 3 | 30 | 1 | 4 | 0.632206 |
6d4t | 1.54 | 2,019 | FWS | A | 402 | ic50 | = | 0.12 | uM | -6.920819 | MOAD | ic50=0.12uM | G7CNL4 | Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | C[C@H]1CN(S(=O)(=O)c2cccc3cnccc23)CCN1C(=O)Nc1ccc2c(c1)OCO2 | 454.508 | 2.8904 | 101.07 | 3 | 32 | 1 | 6 | 0.653162 |
6d4u | 1.7 | 2,019 | FWP | A | 402 | ic50 | = | 1.98 | uM | -5.703335 | MOAD | ic50=1.98uM | G7CNL4 | Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | COc1ccc(CC(=O)N2CCN(S(=O)(=O)c3cccc4cnccc34)CC2)c(OC)c1 | 455.536 | 2.3276 | 89.04 | 6 | 32 | 0 | 6 | 0.566882 |
6d4v | 2.02 | 2,019 | FWM | A | 402 | ic50 | = | 0.23 | uM | -6.638272 | MOAD | ic50=0.23uM | G7CNL4 | Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | O=C(CC1CCCCC1)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1 | 401.532 | 3.0381 | 70.58 | 4 | 28 | 0 | 4 | 0.789532 |
6d55 | 1.68 | 2,018 | FWA | B | 2001 | kd | = | 44 | nM | -7.356547 | BindingDB | EC50=5900nM,Kd=44nM | P01112,Q07889 | GTPase HRas,Son of sevenless homolog 1 | Cc1cc(Cn2c(N3CC4(C[NH2+]C4)C3)nc3c(N4CC[NH+](C)CC4)cc(Cl)cc32)cc(C)c1F | 485.051 | 1.21204 | 45.35 | 4 | 34 | 2 | 4 | 0.584968 |
6d56 | 1.68 | 2,018 | FVM | B | 2001 | kd | = | 9 | nM | -8.045757 | BindingDB | EC50=21100nM,Kd=9.0nM | P01112,Q07889 | GTPase HRas,Son of sevenless homolog 1 | Cc1cc(Cn2c(N3CC4(C[NH2+]C4)C3)nc3c(-c4c(C)n[nH]c4C)cc(Cl)cc32)cc(C)c1F | 480.011 | 3.88428 | 66.35 | 4 | 34 | 2 | 4 | 0.466497 |
6d59 | 1.7 | 2,018 | FVJ | B | 2001 | kd | <= | 100 | nM | -7 | BindingDB | Kd=<100nM,EC50=15600nM | P01112,Q07889 | GTPase HRas,Son of sevenless homolog 1 | Cc1cc(Cn2c(N3CC[NH2+]CC3)nc3c(-c4c(C)n[nH]c4C)cc(Cl)cc32)cc(C)c1F | 468 | 3.88428 | 66.35 | 4 | 33 | 2 | 4 | 0.478317 |
6d5e | 1.75 | 2,018 | FVG | B | 2001 | kd | = | 140 | nM | -6.853872 | BindingDB | Kd=140nM,EC50=3200nM | P01112,Q07889 | GTPase HRas,Son of sevenless homolog 1 | Cc1cc(Cn2c(N3CC[NH2+]CC3)nc3c(N4CCC[C@H]4C[NH3+])cc(Cl)cc32)cc(C)c1F | 473.04 | 2.08804 | 68.55 | 5 | 33 | 2 | 4 | 0.597131 |
6d5g | 1.92 | 2,018 | FVD | B | 2001 | kd | = | 250 | nM | -6.60206 | BindingDB | Kd=250nM | P01112,Q07889 | GTPase HRas,Son of sevenless homolog 1 | Cc1cc(Cn2c(N3CC[NH2+]CC3)nc3c(C4=CC[NH2+]CC4)cc(Cl)cc32)cc(C)c1F | 456.009 | 2.22784 | 54.28 | 4 | 32 | 2 | 3 | 0.633536 |
6d5h | 1.8 | 2,018 | FV7 | B | 2001 | kd | = | 120 | nM | -6.920819 | BindingDB | EC50=11000nM,Kd=120nM | P01112,Q07889 | GTPase HRas,Son of sevenless homolog 1 | Cc1cc(Cn2c(N3CC[NH2+]CC3)nc3c(-c4ccccc4Cl)cc(Cl)cc32)cc(C)c1F | 484.426 | 5.19774 | 37.67 | 4 | 33 | 1 | 3 | 0.432717 |
6d5j | 1.751 | 2,018 | FV4 | B | 2001 | kd | = | 460 | nM | -6.337242 | BindingDB | EC50=14500nM,Kd=460nM | P01112,Q07889 | GTPase HRas,Son of sevenless homolog 1 | Cc1cc(Cn2c(N3CC[NH2+]CC3)nc3ccc(Cl)cc32)cc(C)c1F | 373.883 | 2.87734 | 37.67 | 3 | 26 | 1 | 3 | 0.766195 |
6d5l | 1.7 | 2,018 | FW7 | B | 2001 | ec50 | = | 1,000 | nM | -6 | BindingDB | EC50=1000nM | P01112,Q07889 | GTPase HRas,Son of sevenless homolog 1 | Fc1ccc(Cn2c(N3CC[NH2+]CC3)nc3ccc(Cl)cc32)cc1Cl | 380.274 | 2.9139 | 37.67 | 3 | 25 | 1 | 3 | 0.758979 |
6d5m | 2.081 | 2,018 | FW4 | S | 1101 | ec50 | = | 2,200 | nM | -5.657577 | BindingDB | EC50=2200nM | P01112,Q07889 | GTPase HRas,Son of sevenless homolog 1 | Cc1cc2nc(N3CC[NH2+]CC3)n(Cc3ccc(F)c(Cl)c3)c2cc1C | 373.883 | 2.87734 | 37.67 | 3 | 26 | 1 | 3 | 0.766195 |
6d5v | 2.04 | 2,018 | FVY | S | 1101 | ec50 | = | 18,700 | nM | -4.728158 | BindingDB | EC50=18700nM | P01112,Q07889 | GTPase HRas,Son of sevenless homolog 1 | Cc1cc2nc(N)n(Cc3ccc(F)c(Cl)c3)c2cc1C | 303.768 | 4.07614 | 43.84 | 2 | 21 | 1 | 3 | 0.775092 |
6d5w | 2.478 | 2,019 | FVV | S | 1101 | ec50 | = | 63,000 | nM | -4.200659 | BindingDB | EC50=63000nM | P01112,Q07889 | GTPase HRas,Son of sevenless homolog 1 | Fc1ccc(CN2C3=NCCCN3c3ccccc32)cc1 | 281.334 | 3.412 | 18.84 | 2 | 21 | 0 | 3 | 0.839746 |
6d6u | NMR | 2,018 | ABU | A | 405 | ki | = | 21.37 | nM | -7.670195 | BindingDB | EC50=80000nM,Ki=21.37nM | P47870,P14867 | Gamma-aminobutyric acid receptor subunit beta-2,Gamma-aminobutyric acid receptor subunit beta-2,Gamma-aminobutyric acid receptor subunit alpha-1,Gamma-aminobutyric acid receptor subunit alpha-1 | [NH3+]CCCC(=O)[O-] | 103.121 | -2.2416 | 67.77 | 3 | 7 | 1 | 2 | 0.438481 |
6d6u | NMR | 2,018 | ABU | C | 405 | ki | = | 21.37 | nM | -7.670195 | BindingDB | EC50=80000nM,Ki=21.37nM | P47870,P14867 | Gamma-aminobutyric acid receptor subunit beta-2,Gamma-aminobutyric acid receptor subunit beta-2,Gamma-aminobutyric acid receptor subunit alpha-1,Gamma-aminobutyric acid receptor subunit alpha-1 | [NH3+]CCCC(=O)[O-] | 103.121 | -2.2416 | 67.77 | 3 | 7 | 1 | 2 | 0.438481 |
6d6u | NMR | 2,018 | FYP | D | 410 | ki | = | 0.8 | nM | -9.09691 | BindingDB | Ki=0.80nM | P18507,P14867 | Gamma-aminobutyric acid receptor subunit gamma-2,Gamma-aminobutyric acid receptor subunit gamma-2,Gamma-aminobutyric acid receptor subunit alpha-1,Gamma-aminobutyric acid receptor subunit alpha-1 | CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2 | 303.293 | 1.7737 | 64.43 | 2 | 22 | 0 | 5 | 0.793248 |
6d8x | 1.9 | 2,019 | EDK | A | 501 | ki | = | 1.4 | nM | -8.853872 | BindingDB | Ki=1.4nM,EC50=6.2nM | P37231 | Peroxisome proliferator-activated receptor gamma | CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)[O-])cc1)c1ccccn1 | 494.571 | 3.6009 | 94.59 | 12 | 37 | 1 | 7 | 0.300822 |
6d94 | 1.9 | 2,019 | EDK | A | 501 | ki | = | 1.4 | nM | -8.853872 | BindingDB | Ki=1.4nM,EC50=6.2nM | P37231 | Peroxisome proliferator-activated receptor gamma | CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)[O-])cc1)c1ccccn1 | 494.571 | 3.6009 | 94.59 | 12 | 37 | 1 | 7 | 0.300822 |
6d9x | 1.83 | 2,018 | FZM | A | 502 | ki | = | 323 | uM | -3.490797 | MOAD | Ki=323.0uM | P61964 | WD repeat-containing protein 5 | c1ccc(-c2cn3c(n2)CCC3)cc1 | 184.242 | 2.4963 | 17.82 | 1 | 14 | 0 | 2 | 0.665451 |
6dai | 1.63 | 2,018 | G2V | A | 503 | ki | = | 85,200 | nM | -4.06956 | BindingDB | Ki=85200nM | P61964 | WD repeat-containing protein 5 | CN1CCc2cc(-c3cn4c(n3)CCC4)ccc21 | 239.322 | 2.4886 | 21.06 | 1 | 18 | 0 | 3 | 0.762055 |
6dai | 1.63 | 2,018 | G2V | A | 504 | ki | = | 85,200 | nM | -4.06956 | BindingDB | Ki=85200nM | P61964 | WD repeat-containing protein 5 | CN1CCc2cc(-c3cn4c(n3)CCC4)ccc21 | 239.322 | 2.4886 | 21.06 | 1 | 18 | 0 | 3 | 0.762055 |
6dak | 1.6 | 2,018 | G1Y | A | 401 | ki | = | 7.21 | uM | -5.142065 | MOAD | Ki=7.21uM | P61964 | WD repeat-containing protein 5 | O=C(NCc1cccc(-c2cn3c(n2)CCC3)c1)c1ccccc1 | 317.392 | 3.4263 | 46.92 | 4 | 24 | 1 | 3 | 0.801199 |
6dar | 1.88 | 2,018 | G2J | A | 401 | ki | = | 0.219 | uM | -6.659556 | MOAD | Ki=0.219uM | P61964 | WD repeat-containing protein 5 | COc1cccc(C(=O)N(Cc2cccc(-c3cn4c(n3)CCC4)c2)CC2CC2)c1 | 401.51 | 4.5573 | 47.36 | 7 | 30 | 0 | 4 | 0.583189 |
6das | 1.8 | 2,018 | G2D | A | 401 | ki | = | 8.37 | nM | -8.077275 | MOAD | Ki=8.37nM | P61964 | WD repeat-containing protein 5 | COc1cc(C(=O)N[C@@H]2CCc3ccc(-c4cn5c(n4)CCC5)cc32)ccc1C | 387.483 | 4.23062 | 56.15 | 4 | 29 | 1 | 4 | 0.728828 |
6das | 1.8 | 2,018 | G2D | B | 401 | ki | = | 8.37 | nM | -8.077275 | MOAD | Ki=8.37nM | P61964 | WD repeat-containing protein 5 | COc1cc(C(=O)N[C@@H]2CCc3ccc(-c4cn5c(n4)CCC5)cc32)ccc1C | 387.483 | 4.23062 | 56.15 | 4 | 29 | 1 | 4 | 0.728828 |
6db3 | 1.97 | 2,018 | G54 | A | 4000 | ic50 | = | 56 | nM | -7.251812 | MOAD | ic50=56.0nM | P52333 | Tyrosine-protein kinase JAK3 | C[C@]1(NC#N)CCc2ccc(-c3ncnc4[nH]ccc34)cc21 | 289.342 | 2.85698 | 77.39 | 2 | 22 | 2 | 4 | 0.561502 |
6dbk | 2.0 | 2,018 | G5D | A | 4000 | ic50 | = | 23 | nM | -7.638272 | MOAD | ic50=23.0nM | P29597 | Non-receptor tyrosine-protein kinase TYK2 | CCNC(=O)c1ccc(Nc2nccc(N3C[C@@H]4C[C@H]3CN4C(=O)CC#N)n2)cc1 | 405.462 | 1.67308 | 114.25 | 6 | 30 | 2 | 7 | 0.751278 |
6dbm | 2.368 | 2,018 | G4J | A | 4000 | ic50 | = | 23 | nM | -7.638272 | MOAD | ic50=23.0nM | P29597 | Non-receptor tyrosine-protein kinase TYK2 | Cn1cc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1 | 389.41 | 1.7885 | 79.18 | 4 | 28 | 1 | 7 | 0.859027 |
6dbn | 2.48 | 2,018 | G4J | A | 4000 | ic50 | = | 17 | nM | -7.769551 | MOAD | ic50=17.0nM | P23458 | Tyrosine-protein kinase JAK1 | Cn1cc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1 | 389.41 | 1.7885 | 79.18 | 4 | 28 | 1 | 7 | 0.859027 |
6dcg | 1.45 | 2,018 | G67 | A | 403 | ic50 | = | 7 | nM | -8.154902 | MOAD | ic50=7.0nM | P63086 | Mitogen-activated protein kinase 1 | CS[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(OC(C)C)nc4)c3c2)CC[N@@H+](CC(=O)N2CC=C(c3ccc(-c4ncn(C)n4)cc3)CC2)C1 | 692.87 | 3.8524 | 135.36 | 10 | 50 | 3 | 9 | 0.201073 |
6dcu | 2.95 | 2,019 | NZA | A | 501 | kd | = | 29 | nM | -7.537602 | BindingDB | EC50=57nM,IC50=26nM,Kd=29nM | P37231 | Peroxisome proliferator-activated receptor gamma | O=C([O-])c1c(Sc2ccccc2)c2cc(Cl)ccc2n1Cc1ccc(Cl)cc1 | 427.332 | 5.5111 | 45.06 | 5 | 28 | 0 | 4 | 0.421948 |
6dcu | 2.95 | 2,019 | NZA | B | 501 | kd | = | 29 | nM | -7.537602 | BindingDB | EC50=57nM,IC50=26nM,Kd=29nM | P37231 | Peroxisome proliferator-activated receptor gamma | O=C([O-])c1c(Sc2ccccc2)c2cc(Cl)ccc2n1Cc1ccc(Cl)cc1 | 427.332 | 5.5111 | 45.06 | 5 | 28 | 0 | 4 | 0.421948 |
6dcy | 2.08 | 2,018 | G5V | A | 303 | ic50 | = | 3.5 | uM | -5.455932 | MOAD | ic50=3.5uM | C3W5S0 | Polymerase acidic protein | Cc1occ(O)c(=O)c1C(=O)[O-] | 169.112 | -0.98268 | 90.57 | 1 | 12 | 1 | 5 | 0.582824 |
6dd0 | 1.5 | 2,019 | P9T | A | 403 | ki | = | 3.3 | uM | -5.481486 | MOAD | Ki=3.3uM | Q9K2N0,Q9K2N0 | Beta-lactamase class B VIM-2,Beta-lactamase class B VIM-2 | O=c1cc(CP(=O)([O-])[O-])c2c(F)cc(F)cc2o1 | 274.115 | 0.4849 | 93.4 | 2 | 18 | 0 | 5 | 0.586291 |
6dd0 | 1.5 | 2,019 | P9T | B | 403 | ki | = | 3.3 | uM | -5.481486 | MOAD | Ki=3.3uM | Q9K2N0,Q9K2N0 | Beta-lactamase class B VIM-2,Beta-lactamase class B VIM-2 | O=c1cc(CP(=O)([O-])[O-])c2c(F)cc(F)cc2o1 | 274.115 | 0.4849 | 93.4 | 2 | 18 | 0 | 5 | 0.586291 |
6dd1 | 1.7 | 2,019 | M3Q | A | 404 | ki | = | 22.3 | uM | -4.651695 | MOAD | Ki=22.3uM | Q9K2N0,Q9K2N0 | Beta-lactamase class B VIM-2,Beta-lactamase class B VIM-2 | O=P([O-])([O-])Cc1cccc2cccnc12 | 221.152 | 0.6485 | 76.08 | 2 | 15 | 0 | 4 | 0.697346 |
6dd1 | 1.7 | 2,019 | M3Q | A | 403 | ki | = | 22.3 | uM | -4.651695 | MOAD | Ki=22.3uM | Q9K2N0,Q9K2N0 | Beta-lactamase class B VIM-2,Beta-lactamase class B VIM-2 | O=P([O-])([O-])Cc1cccc2cccnc12 | 221.152 | 0.6485 | 76.08 | 2 | 15 | 0 | 4 | 0.697346 |
6dd1 | 1.7 | 2,019 | M3Q | B | 404 | ki | = | 22.3 | uM | -4.651695 | MOAD | Ki=22.3uM | Q9K2N0,Q9K2N0 | Beta-lactamase class B VIM-2,Beta-lactamase class B VIM-2 | O=P([O-])([O-])Cc1cccc2cccnc12 | 221.152 | 0.6485 | 76.08 | 2 | 15 | 0 | 4 | 0.697346 |
6dd1 | 1.7 | 2,019 | M3Q | B | 403 | ki | = | 22.3 | uM | -4.651695 | MOAD | Ki=22.3uM | Q9K2N0,Q9K2N0 | Beta-lactamase class B VIM-2,Beta-lactamase class B VIM-2 | O=P([O-])([O-])Cc1cccc2cccnc12 | 221.152 | 0.6485 | 76.08 | 2 | 15 | 0 | 4 | 0.697346 |
6de4 | 2.411 | 2,018 | G6Y | A | 202 | ki | = | 234 | nM | -6.630784 | BindingDB | Ki=234nM | P00374 | Dihydrofolate reductase | CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(OC)cc(-c2ccc(C(=O)[O-])cc2)c1 | 415.473 | 2.3977 | 127.18 | 5 | 31 | 2 | 7 | 0.612549 |
6de4 | 2.411 | 2,018 | G6Y | B | 202 | ki | = | 234 | nM | -6.630784 | BindingDB | Ki=234nM | P00374 | Dihydrofolate reductase | CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(OC)cc(-c2ccc(C(=O)[O-])cc2)c1 | 415.473 | 2.3977 | 127.18 | 5 | 31 | 2 | 7 | 0.612549 |
6det | 1.75 | 2,019 | ARG | A | 500 | kd | = | 0.006 | uM | -8.221849 | MOAD | Kd=0.006uM | S3MDF0 | Tv2483 | NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-] | 175.212 | -5.2096 | 131.41 | 5 | 12 | 4 | 2 | 0.188746 |
6df4 | 1.3 | 2,018 | G9Y | A | 4000 | ic50 | = | 0.023 | uM | -7.638272 | MOAD | ic50=0.023uM | U3KMH2 | Transcription initiation factor TFIID subunit | C=CCCn1cc(-c2cccc(C(=O)N3CCOCC3)c2)c2cc[nH]c2c1=O | 377.444 | 3.0451 | 67.33 | 5 | 28 | 1 | 4 | 0.695172 |
6df6 | 2.5 | 2,019 | G8Y | A | 601 | ic50 | = | 0.059 | uM | -7.229148 | MOAD | ic50=0.059uM | P03372,P03372 | Estrogen receptor,Estrogen receptor | Oc1ccc2c(c1)O[C@H](c1ccc(OCC[N@H+]3C[C@H](CF)C3)cc1)C1=C2CCOc2cc(O)ccc21 | 490.551 | 3.7878 | 72.59 | 6 | 36 | 3 | 5 | 0.4906 |
6df6 | 2.5 | 2,019 | G8Y | B | 601 | ic50 | = | 0.059 | uM | -7.229148 | MOAD | ic50=0.059uM | P03372 | Estrogen receptor | Oc1ccc2c(c1)O[C@H](c1ccc(OCC[N@H+]3C[C@@H](CF)C3)cc1)C1=C2CCOc2cc(O)ccc21 | 490.551 | 3.7878 | 72.59 | 6 | 36 | 3 | 5 | 0.4906 |
6df6 | 2.5 | 2,019 | G8Y | C | 601 | ic50 | = | 0.059 | uM | -7.229148 | MOAD | ic50=0.059uM | P03372,P03372 | Estrogen receptor,Estrogen receptor | Oc1ccc2c(c1)O[C@H](c1ccc(OCC[N@H+]3C[C@H](CF)C3)cc1)C1=C2CCOc2cc(O)ccc21 | 490.551 | 3.7878 | 72.59 | 6 | 36 | 3 | 5 | 0.4906 |
6df6 | 2.5 | 2,019 | G8Y | D | 601 | ic50 | = | 0.059 | uM | -7.229148 | MOAD | ic50=0.059uM | P03372 | Estrogen receptor | Oc1ccc2c(c1)O[C@H](c1ccc(OCC[N@H+]3C[C@H](CF)C3)cc1)C1=C2CCOc2cc(O)ccc21 | 490.551 | 3.7878 | 72.59 | 6 | 36 | 3 | 5 | 0.4906 |
6df7 | 2.0 | 2,018 | G9V | A | 4001 | ic50 | = | 0.01 | uM | -8 | MOAD | ic50=0.01uM | U3KMH2 | Transcription initiation factor TFIID subunit | C=CCCn1cc(-c2cc(C(=O)N3CCOCC3)cc3c2ncn3C)c2cc[nH]c2c1=O | 431.496 | 2.9318 | 85.15 | 5 | 32 | 1 | 6 | 0.492582 |
6df7 | 2.0 | 2,018 | G9V | B | 4000 | ic50 | = | 0.01 | uM | -8 | MOAD | ic50=0.01uM | U3KMH2 | Transcription initiation factor TFIID subunit | C=CCCn1cc(-c2cc(C(=O)N3CCOCC3)cc3c2ncn3C)c2cc[nH]c2c1=O | 431.496 | 2.9318 | 85.15 | 5 | 32 | 1 | 6 | 0.492582 |
6dfm | 2.14 | 2,019 | 3BH | A | 501 | kd | = | 6,800 | nM | -5.167491 | BindingDB | Kd=6.80e+3nM,koff=>1s-1 | P11021 | Endoplasmic reticulum chaperone BiP | Nc1ncnc2c1nc(N)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 282.26 | -2.3978 | 165.56 | 2 | 20 | 5 | 10 | 0.403265 |
6dfm | 2.14 | 2,019 | 3BH | B | 501 | kd | = | 6,800 | nM | -5.167491 | BindingDB | Kd=6.80e+3nM,koff=>1s-1 | P11021 | Endoplasmic reticulum chaperone BiP | Nc1ncnc2c1nc(N)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 282.26 | -2.3978 | 165.56 | 2 | 20 | 5 | 10 | 0.403265 |
6dfn | 2.1 | 2,019 | G91 | B | 601 | ic50 | = | 0.055 | uM | -7.259637 | MOAD | ic50=0.055uM | P03372 | Estrogen receptor | Oc1ccc2c(c1)O[C@@H](c1ccc(OCC[N@H+]3C[C@@H](CF)C3)cc1)C1=C2CCOc2cc(O)ccc21 | 490.551 | 3.7878 | 72.59 | 6 | 36 | 3 | 5 | 0.4906 |
6dfn | 2.1 | 2,019 | G91 | D | 602 | ic50 | = | 0.055 | uM | -7.259637 | MOAD | ic50=0.055uM | P03372 | Estrogen receptor | Oc1ccc2c(c1)O[C@@H](c1ccc(OCC[N@H+]3C[C@@H](CF)C3)cc1)C1=C2CCOc2cc(O)ccc21 | 490.551 | 3.7878 | 72.59 | 6 | 36 | 3 | 5 | 0.4906 |
6dg7 | NMR | 2,018 | SRO | A | 508 | ki | = | 361 | nM | -6.442493 | BindingDB | Ki=361nM,EC50=3400nM | P23979,P23979 | 5-hydroxytryptamine receptor 3A,5-hydroxytryptamine receptor 3A | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
6dg7 | NMR | 2,018 | SRO | B | 508 | ki | = | 361 | nM | -6.442493 | BindingDB | Ki=361nM,EC50=3400nM | P23979,P23979 | 5-hydroxytryptamine receptor 3A,5-hydroxytryptamine receptor 3A | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
6dg7 | NMR | 2,018 | SRO | C | 508 | ki | = | 361 | nM | -6.442493 | BindingDB | Ki=361nM,EC50=3400nM | P23979,P23979 | 5-hydroxytryptamine receptor 3A,5-hydroxytryptamine receptor 3A | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
6dg7 | NMR | 2,018 | SRO | C | 509 | ki | = | 361 | nM | -6.442493 | BindingDB | Ki=361nM,EC50=3400nM | P23979,P23979 | 5-hydroxytryptamine receptor 3A,5-hydroxytryptamine receptor 3A | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
6dg7 | NMR | 2,018 | SRO | E | 508 | ki | = | 361 | nM | -6.442493 | BindingDB | Ki=361nM,EC50=3400nM | P23979,P23979 | 5-hydroxytryptamine receptor 3A,5-hydroxytryptamine receptor 3A | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
6dg8 | NMR | 2,018 | SRO | A | 501 | ki | = | 361 | nM | -6.442493 | BindingDB | Ki=361nM,EC50=3400nM | P23979,P23979 | 5-hydroxytryptamine receptor 3A,5-hydroxytryptamine receptor 3A | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
6dg8 | NMR | 2,018 | SRO | B | 501 | ki | = | 361 | nM | -6.442493 | BindingDB | Ki=361nM,EC50=3400nM | P23979,P23979 | 5-hydroxytryptamine receptor 3A,5-hydroxytryptamine receptor 3A | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
6dg8 | NMR | 2,018 | SRO | B | 502 | ki | = | 361 | nM | -6.442493 | BindingDB | Ki=361nM,EC50=3400nM | P23979,P23979 | 5-hydroxytryptamine receptor 3A,5-hydroxytryptamine receptor 3A | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
6dg8 | NMR | 2,018 | SRO | D | 501 | ki | = | 361 | nM | -6.442493 | BindingDB | Ki=361nM,EC50=3400nM | P23979,P23979 | 5-hydroxytryptamine receptor 3A,5-hydroxytryptamine receptor 3A | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
6dg8 | NMR | 2,018 | SRO | E | 501 | ki | = | 361 | nM | -6.442493 | BindingDB | Ki=361nM,EC50=3400nM | P23979,P23979 | 5-hydroxytryptamine receptor 3A,5-hydroxytryptamine receptor 3A | [NH3+]CCc1c[nH]c2ccc(O)cc12 | 177.227 | 0.6579 | 63.66 | 2 | 13 | 3 | 1 | 0.619537 |
6dgx | 2.001 | 2,018 | 017 | A | 101 | ki | < | 5 | pM | -11.30103 | MOAD | Ki<5.0pM | Q72498,Q72498 | Protease,Protease | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 | 547.674 | 2.3753 | 140.42 | 11 | 38 | 3 | 8 | 0.364423 |
6dgy | 1.954 | 2,018 | K13 | A | 103 | ki | < | 5 | pM | -11.30103 | MOAD | Ki<5.0pM | Q7ZCR0,Q7ZCR0 | Protease,Protease | CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 | 561.701 | 2.7654 | 140.42 | 12 | 39 | 3 | 8 | 0.336217 |
6dgz | 1.994 | 2,018 | A60 | A | 102 | ki | < | 5 | pM | -11.30103 | MOAD | Ki<5.0pM | Q7ZCR0,Q7ZCR0 | Protease,Protease | CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 | 575.728 | 3.1555 | 140.42 | 13 | 40 | 3 | 8 | 0.309585 |
6dh0 | 1.899 | 2,018 | 017 | A | 101 | ki | = | 25.6 | pM | -10.59176 | MOAD | Ki=25.6pM | Q7ZCI0,Q7ZCI0 | Protease,Protease | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 | 547.674 | 2.3753 | 140.42 | 11 | 38 | 3 | 8 | 0.364423 |
6dh1 | 1.971 | 2,018 | K13 | A | 102 | ki | = | 26.1 | pM | -10.583359 | MOAD | Ki=26.1pM | Q7ZCI0,Q7ZCI0 | Protease,Protease | CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 | 561.701 | 2.7654 | 140.42 | 12 | 39 | 3 | 8 | 0.336217 |
6dh2 | 1.978 | 2,018 | A60 | A | 102 | ki | = | 12.8 | pM | -10.89279 | MOAD | Ki=12.8pM | Q7ZCI0,Q7ZCI0 | Protease,Protease | CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 | 575.728 | 3.1555 | 140.42 | 13 | 40 | 3 | 8 | 0.309585 |
6dh3 | 1.908 | 2,018 | 017 | A | 101 | ki | < | 5 | pM | -11.30103 | MOAD | Ki<5.0pM | Q6B6C5,Q6B6C5 | Protease,Protease | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 | 547.674 | 2.3753 | 140.42 | 11 | 38 | 3 | 8 | 0.364423 |
6dh4 | 1.943 | 2,018 | K13 | A | 104 | ki | < | 5 | pM | -11.30103 | MOAD | Ki<5.0pM | Q6B6C5,Q6B6C5 | Protease,Protease | CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 | 561.701 | 2.7654 | 140.42 | 12 | 39 | 3 | 8 | 0.336217 |
6dh6 | 1.97 | 2,018 | 017 | A | 104 | ki | = | 117.2 | pM | -9.931072 | MOAD | Ki=117.2pM | Q7ZCR0,Q7ZCR0 | Protease,Protease | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 | 547.674 | 2.3753 | 140.42 | 11 | 38 | 3 | 8 | 0.364423 |
6dh7 | 1.997 | 2,018 | K13 | A | 103 | ki | = | 131.3 | pM | -9.881735 | MOAD | Ki=131.3pM | Q7ZCR0,Q7ZCR0 | Protease,Protease | CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 | 561.701 | 2.7654 | 140.42 | 12 | 39 | 3 | 8 | 0.336217 |
6dh8 | 1.951 | 2,018 | A60 | A | 105 | ki | = | 146.2 | pM | -9.835053 | MOAD | Ki=146.2pM | Q7ZCR0,Q7ZCR0 | Protease,Protease | CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 | 575.728 | 3.1555 | 140.42 | 13 | 40 | 3 | 8 | 0.309585 |
6dh9 | 2.7 | 2,019 | GH1 | A | 501 | ic50 | = | 18,140 | nM | -4.741363 | BindingDB | IC50=18140nM,EC50=961nM | P37231 | Peroxisome proliferator-activated receptor gamma | COc1cccc(C(=O)COc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)c1 | 371.414 | 2.851 | 81.7 | 7 | 26 | 1 | 6 | 0.753956 |
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