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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
2qry | 2.25 | 2,008 | TPS | B | 400 | kd | = | 2.3 | nM | -8.638272 | MOAD | Kd=2.3nM | P31550,P31550,P31550 | Thiamine-binding periplasmic protein,Thiamine-binding periplasmic protein,Thiamine-binding periplasmic protein | Cc1ncc(C[n+]2csc(CCOP(=O)([O-])[O-])c2C)c(N)n1 | 343.325 | -0.53926 | 128.1 | 6 | 22 | 1 | 8 | 0.55081 |
2qry | 2.25 | 2,008 | TPS | C | 400 | kd | = | 2.3 | nM | -8.638272 | MOAD | Kd=2.3nM | P31550,P31550,P31550 | Thiamine-binding periplasmic protein,Thiamine-binding periplasmic protein,Thiamine-binding periplasmic protein | Cc1ncc(C[n+]2csc(CCOP(=O)([O-])[O-])c2C)c(N)n1 | 343.325 | -0.53926 | 128.1 | 6 | 22 | 1 | 8 | 0.55081 |
2qry | 2.25 | 2,008 | TPS | A | 400 | kd | = | 2.3 | nM | -8.638272 | MOAD | Kd=2.3nM | P31550,P31550 | Thiamine-binding periplasmic protein,Thiamine-binding periplasmic protein | Cc1ncc(C[n+]2csc(CCOP(=O)([O-])[O-])c2C)c(N)n1 | 343.325 | -0.53926 | 128.1 | 6 | 22 | 1 | 8 | 0.55081 |
2qry | 2.25 | 2,008 | TPS | D | 400 | kd | = | 2.3 | nM | -8.638272 | MOAD | Kd=2.3nM | P31550,P31550 | Thiamine-binding periplasmic protein,Thiamine-binding periplasmic protein | Cc1ncc(C[n+]2csc(CCOP(=O)([O-])[O-])c2C)c(N)n1 | 343.325 | -0.53926 | 128.1 | 6 | 22 | 1 | 8 | 0.55081 |
2qs1 | 1.8 | 2,008 | UB1 | B | 602 | kd | = | 33 | nM | -7.481486 | MOAD | Kd=33.0nM | P22756 | Glutamate receptor, ionotropic kainate 1 | Cc1cn(C[C@H]([NH3+])C(=O)[O-])c(=O)n(Cc2c(C(=O)[O-])sc(Br)c2Br)c1=O | 510.14 | -2.32288 | 151.9 | 6 | 26 | 1 | 9 | 0.460937 |
2qs1 | 1.8 | 2,008 | UB1 | A | 603 | kd | = | 33 | nM | -7.481486 | MOAD | Kd=33.0nM | P22756 | Glutamate receptor, ionotropic kainate 1 | Cc1cn(C[C@H]([NH3+])C(=O)[O-])c(=O)n(Cc2c(C(=O)[O-])sc(Br)c2Br)c1=O | 510.14 | -2.32288 | 151.9 | 6 | 26 | 1 | 9 | 0.460937 |
2qs2 | 1.8 | 2,008 | UBF | A | 603 | kd | = | 186 | nM | -6.730487 | MOAD | Kd=186.0nM | P22756 | Glutamate receptor, ionotropic kainate 1 | [NH3+][C@@H](Cn1cc(Br)c(=O)n(Cc2ccsc2C(=O)[O-])c1=O)C(=O)[O-] | 417.217 | -3.3938 | 151.9 | 6 | 24 | 1 | 9 | 0.517527 |
2qs2 | 1.8 | 2,008 | UBF | B | 602 | kd | = | 186 | nM | -6.730487 | MOAD | Kd=186.0nM | P22756 | Glutamate receptor, ionotropic kainate 1 | [NH3+][C@@H](Cn1cc(Br)c(=O)n(Cc2ccsc2C(=O)[O-])c1=O)C(=O)[O-] | 417.217 | -3.3938 | 151.9 | 6 | 24 | 1 | 9 | 0.517527 |
2qs3 | 1.76 | 2,008 | UBE | A | 603 | kd | = | 1.4 | nM | -8.853872 | MOAD | Kd=1.4nM | P22756 | Glutamate receptor, ionotropic kainate 1 | Cc1cn(C[C@H]([NH3+])C(=O)[O-])c(=O)n(Cc2cc(-c3ccccc3)sc2C(=O)[O-])c1=O | 428.446 | -2.18088 | 151.9 | 7 | 30 | 1 | 9 | 0.451599 |
2qs3 | 1.76 | 2,008 | UBE | B | 602 | kd | = | 1.4 | nM | -8.853872 | MOAD | Kd=1.4nM | P22756 | Glutamate receptor, ionotropic kainate 1 | Cc1cn(C[C@H]([NH3+])C(=O)[O-])c(=O)n(Cc2cc(-c3ccccc3)sc2C(=O)[O-])c1=O | 428.446 | -2.18088 | 151.9 | 7 | 30 | 1 | 9 | 0.451599 |
2qs4 | 1.58 | 2,008 | LY5 | A | 260 | kd | = | 38 | nM | -7.420216 | MOAD | Kd=38.0nM | P22756,P22756 | Glutamate receptor, ionotropic kainate 1,Glutamate receptor, ionotropic kainate 1 | O=C([O-])[C@@H]1C[C@H]2C[C@@H](C[N@@H+]3CC(F)(F)C[C@H]3C(=O)[O-])CC[C@H]2C[NH2+]1 | 346.374 | -3.8531 | 101.31 | 4 | 24 | 2 | 4 | 0.544142 |
2qs4 | 1.58 | 2,008 | LY5 | B | 259 | kd | = | 38 | nM | -7.420216 | MOAD | Kd=38.0nM | P22756 | Glutamate receptor, ionotropic kainate 1 | O=C([O-])[C@@H]1C[C@H]2C[C@@H](C[N@@H+]3CC(F)(F)C[C@H]3C(=O)[O-])CC[C@H]2C[NH2+]1 | 346.374 | -3.8531 | 101.31 | 4 | 24 | 2 | 4 | 0.544142 |
2qs4 | 1.58 | 2,008 | LY5 | C | 259 | kd | = | 38 | nM | -7.420216 | MOAD | Kd=38.0nM | P22756 | Glutamate receptor, ionotropic kainate 1 | O=C([O-])[C@@H]1C[C@H]2C[C@@H](C[N@@H+]3CC(F)(F)C[C@H]3C(=O)[O-])CC[C@H]2C[NH2+]1 | 346.374 | -3.8531 | 101.31 | 4 | 24 | 2 | 4 | 0.544142 |
2qs4 | 1.58 | 2,008 | LY5 | D | 260 | kd | = | 38 | nM | -7.420216 | MOAD | Kd=38.0nM | P22756,P22756 | Glutamate receptor, ionotropic kainate 1,Glutamate receptor, ionotropic kainate 1 | O=C([O-])[C@@H]1C[C@H]2C[C@@H](C[N@@H+]3CC(F)(F)C[C@H]3C(=O)[O-])CC[C@H]2C[NH2+]1 | 346.374 | -3.8531 | 101.31 | 4 | 24 | 2 | 4 | 0.544142 |
2qt9 | 2.1 | 2,007 | 524 | B | 2322 | ic50 | = | 0.0023 | uM | -8.638272 | MOAD | ic50=0.0023uM | P27487 | Dipeptidyl peptidase 4 | CN(C)C(=O)[C@@H]([C@H]1CC[C@H](c2cccc3ncnn32)CC1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1 | 431.536 | 0.8884 | 98.45 | 5 | 31 | 1 | 5 | 0.76009 |
2qt9 | 2.1 | 2,007 | 524 | A | 1522 | ic50 | = | 0.0023 | uM | -8.638272 | MOAD | ic50=0.0023uM | P27487 | Dipeptidyl peptidase 4 | CN(C)C(=O)[C@@H]([C@H]1CC[C@H](c2cccc3ncnn32)CC1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1 | 431.536 | 0.8884 | 98.45 | 5 | 31 | 1 | 5 | 0.76009 |
2qtb | 2.25 | 2,007 | 474 | B | 2322 | ic50 | = | 4.8 | nM | -8.318759 | MOAD | ic50=4.8nM | P27487 | Dipeptidyl peptidase 4 | CN(C)C(=O)[C@@H]([C@H]1CC[C@H](c2ccc3ncnn3c2)CC1)[C@H]([NH3+])C(=O)N1CCC(F)(F)C1 | 449.526 | 1.1856 | 98.45 | 5 | 32 | 1 | 5 | 0.741296 |
2qtb | 2.25 | 2,007 | 474 | A | 1521 | ic50 | = | 4.8 | nM | -8.318759 | MOAD | ic50=4.8nM | P27487 | Dipeptidyl peptidase 4 | CN(C)C(=O)[C@@H]([C@H]1CC[C@H](c2ccc3ncnn3c2)CC1)[C@H]([NH3+])C(=O)N1CCC(F)(F)C1 | 449.526 | 1.1856 | 98.45 | 5 | 32 | 1 | 5 | 0.741296 |
2qtg | 1.84 | 2,008 | MTH | A | 268 | ki | = | 8.3 | uM | -5.080922 | MOAD | Ki=8.3uM | Q9T0I8,Q9T0I8 | 5'-methylthioadenosine nucleosidase,5'-methylthioadenosine nucleosidase | CSC[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O | 296.352 | -0.0043 | 106.42 | 3 | 20 | 3 | 8 | 0.731354 |
2qtg | 1.84 | 2,008 | MTH | B | 269 | ki | = | 8.3 | uM | -5.080922 | MOAD | Ki=8.3uM | Q9T0I8,Q9T0I8 | 5'-methylthioadenosine nucleosidase,5'-methylthioadenosine nucleosidase | CSC[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O | 296.352 | -0.0043 | 106.42 | 3 | 20 | 3 | 8 | 0.731354 |
2qtr | 1.7 | 2,008 | DND | A | 191 | kd | = | 3.2 | uM | -5.49485 | MOAD | Kd=3.2uM | C3L5T6 | Probable nicotinate-nucleotide adenylyltransferase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]2O[C@@H]([n+]3cccc(C(=O)[O-])c3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O | 662.398 | -5.0153 | 320.96 | 11 | 44 | 5 | 20 | 0.09472 |
2qtr | 1.7 | 2,008 | DND | B | 192 | kd | = | 3.2 | uM | -5.49485 | MOAD | Kd=3.2uM | C3L5T6,C3L5T6 | Probable nicotinate-nucleotide adenylyltransferase,Probable nicotinate-nucleotide adenylyltransferase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]2O[C@@H]([n+]3cccc(C(=O)[O-])c3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O | 662.398 | -5.0153 | 320.96 | 11 | 44 | 5 | 20 | 0.09472 |
2qtr | 1.7 | 2,008 | DND | C | 191 | kd | = | 3.2 | uM | -5.49485 | MOAD | Kd=3.2uM | C3L5T6,C3L5T6 | Probable nicotinate-nucleotide adenylyltransferase,Probable nicotinate-nucleotide adenylyltransferase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]2O[C@@H]([n+]3cccc(C(=O)[O-])c3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O | 662.398 | -5.0153 | 320.96 | 11 | 44 | 5 | 20 | 0.09472 |
2qtt | 1.93 | 2,008 | FMC | B | 269 | ki | = | 48 | uM | -4.318759 | MOAD | Ki=48.0uM | Q9T0I8,Q9T0I8 | 5'-methylthioadenosine nucleosidase,5'-methylthioadenosine nucleosidase | Nc1ncnc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)n[nH]c12 | 267.245 | -1.9109 | 150.4 | 2 | 19 | 5 | 8 | 0.422584 |
2qtu | 2.53 | 2,007 | 3AS | B | 1 | ki | = | 0.53 | nM | -9.275724 | BindingDB | Ki=0.53nM | Q92731 | Estrogen receptor beta | COCc1cc(O)cc2c1O[C@@H](c1ccc(O)cc1)[C@H]1CC(F)(F)C[C@@H]21 | 362.372 | 4.5068 | 58.92 | 3 | 26 | 2 | 4 | 0.843643 |
2qtu | 2.53 | 2,007 | 3AS | A | 1 | ki | = | 0.53 | nM | -9.275724 | BindingDB | Ki=0.53nM | Q92731 | Estrogen receptor beta | COCc1cc(O)cc2c1O[C@@H](c1ccc(O)cc1)[C@H]1CC(F)(F)C[C@@H]21 | 362.372 | 4.5068 | 58.92 | 3 | 26 | 2 | 4 | 0.843643 |
2qu2 | 2.6 | 2,008 | 251 | A | 1 | ic50 | = | 3,700 | nM | -5.431798 | BindingDB | IC50=3700nM | P56817 | Beta-secretase 1 | NC(=[NH2+])NC(=O)Cn1c(-c2ccccc2)ccc1-c1ccccc1 | 319.388 | 1.0121 | 85.64 | 4 | 24 | 3 | 2 | 0.495127 |
2qu3 | 2.0 | 2,008 | 462 | A | 1 | ic50 | = | 0.59 | uM | -6.229148 | MOAD | ic50=0.59uM | P56817 | Beta-secretase 1 | CCCOc1ccc(-c2csc(-c3ccccc3Cl)c2CC(=O)NC(N)=[NH2+])cc1 | 428.965 | 3.2568 | 89.94 | 7 | 29 | 3 | 3 | 0.398237 |
2qu5 | 2.95 | 2,007 | 276 | A | 501 | ki | = | 9 | nM | -8.045757 | BindingDB | Ki=9nM | P35968 | Vascular endothelial growth factor receptor 2 | CNC(=O)c1cc(Oc2ccc3nc(Nc4ccc(Cl)c(C(F)(F)F)c4)[nH]c3c2)ccn1 | 461.831 | 5.5256 | 91.93 | 5 | 32 | 3 | 5 | 0.363468 |
2qu6 | 2.1 | 2,007 | 857 | A | 501 | ki | = | 3 | nM | -8.522879 | MOAD | Ki=3.0nM | P35968,P35968 | Vascular endothelial growth factor receptor 2,Vascular endothelial growth factor receptor 2 | CNC(=O)c1cc(Oc2ccc3oc(Nc4ccc(Cl)c(OC[C@@H]5CCC[N@H+]5C)c4)nc3c2)ccn1 | 508.986 | 3.8276 | 102.95 | 8 | 36 | 3 | 7 | 0.332192 |
2qu6 | 2.1 | 2,007 | 857 | B | 502 | ki | = | 3 | nM | -8.522879 | MOAD | Ki=3.0nM | P35968 | Vascular endothelial growth factor receptor 2 | CNC(=O)c1cc(Oc2ccc3oc(Nc4ccc(Cl)c(OC[C@@H]5CCC[N@H+]5C)c4)nc3c2)ccn1 | 508.986 | 3.8276 | 102.95 | 8 | 36 | 3 | 7 | 0.332192 |
2qvd | 1.93 | 2,007 | BER | A | 1811 | kd | = | 0 | M | -7.19382 | MOAD | Kd=6.4e-08M | P59071 | Phospholipase A2 VRV-PL-VIIIa | COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2 | 336.367 | 3.0963 | 40.8 | 2 | 25 | 0 | 4 | 0.674491 |
2qvu | 1.5 | 2,007 | FDP | A | 338 | kd | = | 0.36 | uM | -6.443697 | MOAD | Kd=0.36uM | P00636,P00636 | Fructose-1,6-bisphosphatase 1,Fructose-1,6-bisphosphatase 1 | O=P([O-])([O-])OC[C@H]1O[C@@](CO)(OP(=O)([O-])[O-])[C@@H](O)[C@@H]1O | 336.082 | -5.5138 | 214.76 | 6 | 20 | 3 | 12 | 0.386993 |
2qvu | 1.5 | 2,007 | FDP | B | 339 | kd | = | 0.36 | uM | -6.443697 | MOAD | Kd=0.36uM | P00636,P00636 | Fructose-1,6-bisphosphatase 1,Fructose-1,6-bisphosphatase 1 | O=P([O-])([O-])OC[C@H]1O[C@@](CO)(OP(=O)([O-])[O-])[C@@H](O)[C@@H]1O | 336.082 | -5.5138 | 214.76 | 6 | 20 | 3 | 12 | 0.386993 |
2qw1 | 1.7 | 2,008 | 3MG | A | 310 | ki | = | 125 | uM | -3.90309 | MOAD | Ki=125.0uM | P0AEE5 | D-galactose-binding periplasmic protein | CO[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O | 194.183 | -2.5673 | 99.38 | 2 | 13 | 4 | 6 | 0.385501 |
2qwb | 2.0 | 1,998 | SIA | A | 800 | ki | = | 1,820 | uM | -2.739929 | MOAD | Ki=1820.0uM | P03472 | NEURAMINIDASE | 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 |
2qwb | 2.0 | 1,998 | SIA | A | 801 | ki | = | 1,820 | uM | -2.739929 | MOAD | Ki=1820.0uM | P03472 | NEURAMINIDASE | 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 |
2qwc | 1.6 | 1,998 | DAN | A | 800 | ki | = | 280 | uM | -3.552842 | MOAD | Ki=280.0uM | P03472 | NEURAMINIDASE | 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 |
2qwd | 2.0 | 1,998 | 4AM | A | 800 | ki | = | 14 | uM | -4.853872 | MOAD | Ki=14.0uM | P03472 | NEURAMINIDASE | CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1[NH3+] | 290.272 | -5.1517 | 166.79 | 5 | 20 | 5 | 7 | 0.337158 |
2qwe | 2.0 | 1,998 | ZMR | A | 800 | ki | = | 0.033 | uM | -7.481486 | MOAD | Ki=0.033uM | P03472 | NEURAMINIDASE | CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1NC(N)=[NH2+] | 332.313 | -6.7302 | 202.79 | 6 | 23 | 7 | 7 | 0.18204 |
2qwf | 1.9 | 1,998 | G20 | A | 800 | ki | = | 2.16 | uM | -5.665546 | MOAD | Ki=2.16uM | P03472 | NEURAMINIDASE | CCCN(C)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H](NC(N)=[NH2+])[C@H]1NC(C)=O | 341.368 | -4.5759 | 162.41 | 6 | 24 | 4 | 5 | 0.278987 |
2qwg | 1.8 | 1,998 | G28 | A | 800 | ic50 | = | 230 | uM | -3.638272 | MOAD | ic50=230.0uM | P03472 | NEURAMINIDASE | CCN(CC)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(C)=O | 299.327 | -2.9974 | 126.41 | 5 | 21 | 2 | 5 | 0.559306 |
2qwh | 1.8 | 1,998 | G39 | A | 800 | ic50 | = | 13 | uM | -4.886057 | MOAD | ic50=13.0uM | P03472 | NEURAMINIDASE | CCC(CC)O[C@@H]1C=C(C(=O)[O-])C[C@H]([NH3+])[C@H]1NC(C)=O | 284.356 | -1.2446 | 106.1 | 6 | 20 | 2 | 4 | 0.635667 |
2qwi | 2.0 | 1,998 | G20 | A | 800 | ki | = | 2.16 | uM | -5.665546 | MOAD | Ki=2.16uM | P03472 | NEURAMINIDASE | CCCN(C)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H](NC(N)=[NH2+])[C@H]1NC(C)=O | 341.368 | -4.5759 | 162.41 | 6 | 24 | 4 | 5 | 0.278987 |
2qwj | 2.0 | 1,998 | G28 | A | 800 | ic50 | = | 0.23 | uM | -6.638272 | MOAD | ic50=0.23uM | P03472 | NEURAMINIDASE | CCN(CC)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(C)=O | 299.327 | -2.9974 | 126.41 | 5 | 21 | 2 | 5 | 0.559306 |
2qwk | 1.8 | 1,998 | G39 | A | 800 | ic50 | = | 0.002 | uM | -8.69897 | MOAD | ic50=0.002uM | P03472 | NEURAMINIDASE | CCC(CC)O[C@@H]1C=C(C(=O)[O-])C[C@H]([NH3+])[C@H]1NC(C)=O | 284.356 | -1.2446 | 106.1 | 6 | 20 | 2 | 4 | 0.635667 |
2qwx | 1.5 | 2,008 | ML1 | A | 233 | kd | = | 1.4 | uM | -5.853872 | MOAD | Kd=1.4uM | P16083,P16083 | Ribosyldihydronicotinamide dehydrogenase [quinone],Ribosyldihydronicotinamide dehydrogenase [quinone] | COc1ccc2[nH]cc(CCNC(C)=O)c2c1 | 232.283 | 1.8551 | 54.12 | 4 | 17 | 2 | 2 | 0.844935 |
2qwx | 1.5 | 2,008 | ML1 | B | 233 | kd | = | 1.4 | uM | -5.853872 | MOAD | Kd=1.4uM | P16083,P16083 | Ribosyldihydronicotinamide dehydrogenase [quinone],Ribosyldihydronicotinamide dehydrogenase [quinone] | COc1ccc2[nH]cc(CCNC(C)=O)c2c1 | 232.283 | 1.8551 | 54.12 | 4 | 17 | 2 | 2 | 0.844935 |
2qx0 | 1.8 | 2,007 | PH2 | A | 181 | kd | = | 0.78 | uM | -6.107905 | MOAD | Kd=0.78uM | A0A5P8YCA3,A0A5P8YCA3 | 7,8-dihydro-6-hydroxymethylpterin-pyrophosphokinase,7,8-dihydro-6-hydroxymethylpterin-pyrophosphokinase | Nc1nc2c(c(=O)[nH]1)N=C(CO)CN2 | 195.182 | -1.1576 | 116.39 | 1 | 14 | 4 | 6 | 0.450804 |
2qx0 | 1.8 | 2,007 | PH2 | B | 182 | kd | = | 0.78 | uM | -6.107905 | MOAD | Kd=0.78uM | A0A5P8YCA3,A0A5P8YCA3 | 7,8-dihydro-6-hydroxymethylpterin-pyrophosphokinase,7,8-dihydro-6-hydroxymethylpterin-pyrophosphokinase | Nc1nc2c(c(=O)[nH]1)N=C(CO)CN2 | 195.182 | -1.1576 | 116.39 | 1 | 14 | 4 | 6 | 0.450804 |
2qx4 | 1.65 | 2,008 | ML1 | B | 233 | kd | = | 1.4 | uM | -5.853872 | MOAD | Kd=1.4uM | P16083,P16083 | Ribosyldihydronicotinamide dehydrogenase [quinone],Ribosyldihydronicotinamide dehydrogenase [quinone] | COc1ccc2[nH]cc(CCNC(C)=O)c2c1 | 232.283 | 1.8551 | 54.12 | 4 | 17 | 2 | 2 | 0.844935 |
2qx4 | 1.65 | 2,008 | ML1 | A | 233 | kd | = | 1.4 | uM | -5.853872 | MOAD | Kd=1.4uM | P16083,P16083 | Ribosyldihydronicotinamide dehydrogenase [quinone],Ribosyldihydronicotinamide dehydrogenase [quinone] | COc1ccc2[nH]cc(CCNC(C)=O)c2c1 | 232.283 | 1.8551 | 54.12 | 4 | 17 | 2 | 2 | 0.844935 |
2qx6 | 1.75 | 2,008 | ML1 | B | 233 | kd | = | 1.4 | uM | -5.853872 | MOAD | Kd=1.4uM | P16083,P16083 | Ribosyldihydronicotinamide dehydrogenase [quinone],Ribosyldihydronicotinamide dehydrogenase [quinone] | COc1ccc2[nH]cc(CCNC(C)=O)c2c1 | 232.283 | 1.8551 | 54.12 | 4 | 17 | 2 | 2 | 0.844935 |
2qx6 | 1.75 | 2,008 | ML1 | A | 233 | kd | = | 1.4 | uM | -5.853872 | MOAD | Kd=1.4uM | P16083,P16083 | Ribosyldihydronicotinamide dehydrogenase [quinone],Ribosyldihydronicotinamide dehydrogenase [quinone] | COc1ccc2[nH]cc(CCNC(C)=O)c2c1 | 232.283 | 1.8551 | 54.12 | 4 | 17 | 2 | 2 | 0.844935 |
2qx8 | 1.6 | 2,008 | ML2 | A | 235 | kd | = | 0.7 | uM | -6.154902 | MOAD | Kd=0.7uM | P16083 | Ribosyldihydronicotinamide dehydrogenase [quinone] | COc1ccc2[nH]c(I)c(CCNC(C)=O)c2c1 | 358.179 | 2.4597 | 54.12 | 4 | 18 | 2 | 2 | 0.825491 |
2qx8 | 1.6 | 2,008 | ML2 | B | 233 | kd | = | 0.7 | uM | -6.154902 | MOAD | Kd=0.7uM | P16083 | Ribosyldihydronicotinamide dehydrogenase [quinone] | COc1ccc2[nH]c(I)c(CCNC(C)=O)c2c1 | 358.179 | 2.4597 | 54.12 | 4 | 18 | 2 | 2 | 0.825491 |
2qx9 | 2.31 | 2,008 | ML2 | A | 233 | kd | = | 0.7 | uM | -6.154902 | MOAD | Kd=0.7uM | P16083,P16083 | Ribosyldihydronicotinamide dehydrogenase [quinone],Ribosyldihydronicotinamide dehydrogenase [quinone] | COc1ccc2[nH]c(I)c(CCNC(C)=O)c2c1 | 358.179 | 2.4597 | 54.12 | 4 | 18 | 2 | 2 | 0.825491 |
2qx9 | 2.31 | 2,008 | ML2 | A | 234 | kd | = | 0.7 | uM | -6.154902 | MOAD | Kd=0.7uM | P16083,P16083 | Ribosyldihydronicotinamide dehydrogenase [quinone],Ribosyldihydronicotinamide dehydrogenase [quinone] | COc1ccc2[nH]c(I)c(CCNC(C)=O)c2c1 | 358.179 | 2.4597 | 54.12 | 4 | 18 | 2 | 2 | 0.825491 |
2qxs | 1.7 | 2,008 | RAL | A | 600 | ki | = | 0.37 | nM | -9.431798 | BindingDB | IC50=1.8nM,EC50=2.4nM,Ki=0.37nM | P03372 | Estrogen receptor | O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12 | 474.602 | 4.6581 | 71.2 | 7 | 34 | 3 | 5 | 0.340925 |
2qxs | 1.7 | 2,008 | RAL | B | 600 | ki | = | 0.37 | nM | -9.431798 | BindingDB | IC50=1.8nM,EC50=2.4nM,Ki=0.37nM | P03372 | Estrogen receptor | O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12 | 474.602 | 4.6581 | 71.2 | 7 | 34 | 3 | 5 | 0.340925 |
2qxw | 0.8 | 2,008 | LDT | A | 320 | ic50 | = | 30 | nM | -7.522879 | BindingDB | IC50=30nM | P15121 | Aldose reductase | O=C([O-])COc1cc(F)ccc1C(=S)NCc1ccc(Br)cc1F | 415.235 | 2.3213 | 61.39 | 6 | 24 | 1 | 4 | 0.73448 |
2qyk | 2.1 | 2,008 | NPV | A | 3 | ic50 | = | 3.3 | uM | -5.481486 | MOAD | ic50=3.3uM | P27815,P27815 | Cyclic AMP-specific phosphodiesterase HSPDE4A10,Cyclic AMP-specific phosphodiesterase HSPDE4A10 | O=C([O-])c1ccc(-c2cc3cccnc3c(-c3cccc([N+](=O)[O-])c3)n2)cc1 | 370.344 | 3.2355 | 109.05 | 4 | 28 | 0 | 6 | 0.40289 |
2qyk | 2.1 | 2,008 | NPV | B | 3 | ic50 | = | 3.3 | uM | -5.481486 | MOAD | ic50=3.3uM | P27815,P27815 | Cyclic AMP-specific phosphodiesterase HSPDE4A10,Cyclic AMP-specific phosphodiesterase HSPDE4A10 | O=C([O-])c1ccc(-c2cc3cccnc3c(-c3cccc([N+](=O)[O-])c3)n2)cc1 | 370.344 | 3.2355 | 109.05 | 4 | 28 | 0 | 6 | 0.40289 |
2qyl | 1.95 | 2,008 | NPV | A | 1 | ic50 | = | 0.65 | uM | -6.187087 | MOAD | ic50=0.65uM | Q07343 | Phosphodiesterase 4B, cAMP-specific | O=C([O-])c1ccc(-c2cc3cccnc3c(-c3cccc([N+](=O)[O-])c3)n2)cc1 | 370.344 | 3.2355 | 109.05 | 4 | 28 | 0 | 6 | 0.40289 |
2qyn | 1.57 | 2,008 | NPV | B | 1 | ic50 | = | 0.57 | uM | -6.244125 | MOAD | ic50=0.57uM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | O=C([O-])c1ccc(-c2cc3cccnc3c(-c3cccc([N+](=O)[O-])c3)n2)cc1 | 370.344 | 3.2355 | 109.05 | 4 | 28 | 0 | 6 | 0.40289 |
2qyn | 1.57 | 2,008 | NPV | A | 1 | ic50 | = | 0.57 | uM | -6.244125 | MOAD | ic50=0.57uM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | O=C([O-])c1ccc(-c2cc3cccnc3c(-c3cccc([N+](=O)[O-])c3)n2)cc1 | 370.344 | 3.2355 | 109.05 | 4 | 28 | 0 | 6 | 0.40289 |
2qzk | 1.8 | 2,008 | I21 | A | 400 | ic50 | = | 27 | nM | -7.568636 | MOAD | ic50=27.0nM | P56817 | Beta-secretase 1 | C[C@@]1([NH3+])Cc2cccc(c2)C=CC(c2ccccc2)=NC(=O)c2cc(cc(-c3ccccc3C#N)c2)COC1=O | 526.616 | 5.16808 | 107.16 | 2 | 40 | 1 | 4 | 0.363786 |
2qzl | 1.8 | 2,008 | IXS | A | 449 | ic50 | = | 8 | nM | -8.09691 | MOAD | ic50=8.0nM | P56817 | Beta-secretase 1 | CC(C)CNC(=O)[C@H](C)[NH2+]C[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1 | 654.829 | 2.7777 | 141.29 | 15 | 46 | 4 | 5 | 0.199594 |
2qzo | 1.72 | 2,008 | KN1 | A | 1 | ic50 | = | 1,300 | nM | -5.886057 | BindingDB | IC50=1300nM | P03372 | Estrogen receptor | C=CCn1nc(-c2ccc(O)cc2O)c2cccc(C(F)(F)F)c21 | 334.297 | 4.3193 | 58.28 | 3 | 24 | 2 | 4 | 0.701477 |
2qzo | 1.72 | 2,008 | KN1 | B | 1 | ic50 | = | 1,300 | nM | -5.886057 | BindingDB | IC50=1300nM | P03372 | Estrogen receptor | C=CCn1nc(-c2ccc(O)cc2O)c2cccc(C(F)(F)F)c21 | 334.297 | 4.3193 | 58.28 | 3 | 24 | 2 | 4 | 0.701477 |
2qzr | 1.95 | 2,007 | S79 | A | 500 | ki | = | 55 | nM | -7.259637 | MOAD | Ki=55.0nM | P28720 | Queuine tRNA-ribosyltransferase | Nc1nc2cc3[nH]c(NCc4cccc5ccccc45)nc3cc2c(=O)[nH]1 | 356.389 | 3.1469 | 112.48 | 3 | 27 | 4 | 5 | 0.396618 |
2qzx | 2.5 | 2,008 | IVA-STA | D | 2001-2006 | ic50 | = | 6 | nM | -8.221849 | MOAD | ic50=6.0nM | P43094 | Candidapepsin-5 | CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)[O-])C(C)C)C(C)C | 684.896 | 0.1325 | 226.09 | 22 | 48 | 7 | 9 | 0.082168 |
2qzx | 2.5 | 2,008 | IVA-STA | C | 2001-2006 | ic50 | = | 6 | nM | -8.221849 | MOAD | ic50=6.0nM | P43094 | Candidapepsin-5 | CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)[O-])C(C)C)C(C)C | 684.896 | 0.1325 | 226.09 | 22 | 48 | 7 | 9 | 0.082168 |
2qzz | 1.6 | 2,008 | EMF | A | 601 | ki | = | 0.8 | mM | -3.09691 | MOAD | Ki=0.8mM | Q15GI4,Q15GI4 | Eugenol synthase 1,Eugenol synthase 1 | CCOC(=O)[C@H]1C[C@@H]1c1ccc(O)c(OC)c1 | 236.267 | 2.0674 | 55.76 | 4 | 17 | 1 | 4 | 0.812951 |
2qzz | 1.6 | 2,008 | EMF | B | 602 | ki | = | 0.8 | mM | -3.09691 | MOAD | Ki=0.8mM | Q15GI4,Q15GI4 | Eugenol synthase 1,Eugenol synthase 1 | CCOC(=O)[C@H]1C[C@@H]1c1ccc(O)c(OC)c1 | 236.267 | 2.0674 | 55.76 | 4 | 17 | 1 | 4 | 0.812951 |
2r0u | 1.9 | 2,007 | M54 | A | 324 | ic50 | = | 1 | nM | -9 | MOAD | ic50=1.0nM | O14757 | Serine/threonine-protein kinase Chk1 | [NH3+]CCCc1cc2c(-c3cccc(O)c3)c[nH]c(=O)c2c2cc(-c3cn[nH]c3)ccc12 | 411.485 | 3.6185 | 109.41 | 5 | 31 | 4 | 3 | 0.331644 |
2r0z | 2.096 | 2,007 | ALA-ASP | Q | 2-7 | kd | = | 3,400 | nM | -5.468521 | MOAD | Kd=3400.0nM | A2NHM3 | IgG2a Fab fragment light chain | C[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] | 773.873 | -9.005 | 373.36 | 25 | 55 | 11 | 10 | 0.025462 |
2r14 | 1.4 | 2,008 | TXD | A | 600 | kd | = | 0.63 | mM | -3.200659 | MOAD | Kd=0.63mM | Q51990 | Morphinone reductase | NC(=O)[C@H]1C=CC[N@@H+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C1 | 666.454 | -5.9828 | 324.48 | 11 | 44 | 7 | 19 | 0.086647 |
2r2l | 2.23 | 2,008 | PB9 | B | 425 | ic50 | = | 0.58 | nM | -9.236572 | MOAD | ic50=0.58nM | Q04631,Q02293 | Farnesyltransferase subunit alpha,Farnesyltransferase subunit beta | COC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1 | 563.684 | 2.78738 | 124.66 | 7 | 40 | 0 | 9 | 0.42986 |
2r2m | 2.1 | 2,008 | I50 | B | 5000 | ki | = | 47.1 | nM | -7.326979 | MOAD | Ki=47.1nM | P00734,P00734 | Thrombin light chain,Thrombin heavy chain | NC(=[NH2+])NOCCNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccccc2)c1F | 444.865 | 0.9367 | 114 | 10 | 30 | 5 | 3 | 0.161876 |
2r2w | 2.01 | 2,007 | 4PG | U | 300 | ki | = | 34 | uM | -4.468521 | MOAD | Ki=34.0uM | P00749 | Plasminogen activator, urokinase | NC(=[NH2+])Nc1ccc(CC(=O)c2ccccc2)cc1 | 254.313 | 0.5977 | 80.71 | 4 | 19 | 3 | 1 | 0.424362 |
2r38 | 1.81 | 2,008 | G4G | B | 2501 | ki | = | 0.036 | uM | -7.443697 | MOAD | Ki=0.036uM | P04587,P04587 | Protease,Protease | NC(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H]2C[NH2+]C[C@@H]2N(Cc2ccccc2)S(=O)(=O)c2ccc(C(N)=O)cc2)cc1 | 648.787 | 1.2806 | 177.55 | 12 | 45 | 3 | 6 | 0.208392 |
2r3d | 2.09 | 2,007 | ACM | A | 303 | kd | = | 1.4 | M | 0.146128 | MOAD | Kd=1.4M | P02879 | Ricin A chain (EC 3.2.2.22) | CC(N)=O | 59.068 | -0.5084 | 43.09 | 0 | 4 | 1 | 1 | 0.401031 |
2r3f | 1.5 | 2,008 | SC8 | A | 501 | ic50 | = | 500 | nM | -6.30103 | MOAD | ic50=500.0nM | P24941 | Cell division protein kinase 2 | Clc1cccc(-c2cc(NCc3ccncc3)n3nccc3n2)c1Cl | 370.243 | 4.7102 | 55.11 | 4 | 25 | 1 | 5 | 0.565336 |
2r3g | 1.55 | 2,008 | SC9 | A | 501 | ic50 | = | 800 | nM | -6.09691 | MOAD | ic50=800.0nM | P24941 | Cell division protein kinase 2 | Fc1ccccc1-c1cn2ccnc2c(NCc2cccnc2)n1 | 319.343 | 3.5425 | 55.11 | 4 | 24 | 1 | 5 | 0.624921 |
2r3h | 1.5 | 2,008 | SCE | A | 501 | ic50 | = | 20,000 | nM | -4.69897 | MOAD | ic50=20000.0nM | P24941 | Cell division protein kinase 2 | Cc1cnc2c(NCc3ccncc3)nccn12 | 239.282 | 2.04482 | 55.11 | 3 | 18 | 1 | 5 | 0.759604 |
2r3i | 1.28 | 2,008 | SCF | A | 501 | ic50 | = | 1,000 | nM | -6 | MOAD | ic50=1000.0nM | P24941 | Cell division protein kinase 2 | Fc1ccccc1-c1cc(NCc2ccncc2)n2nccc2n1 | 319.343 | 3.5425 | 55.11 | 4 | 24 | 1 | 5 | 0.624921 |
2r3j | 1.65 | 2,008 | SCJ | A | 501 | ic50 | = | 10 | nM | -8 | MOAD | ic50=10.0nM | P24941 | Cell division protein kinase 2 | Brc1cnn2c(NCc3cccnc3)cc(-c3ccccc3)nc12 | 380.249 | 4.1659 | 55.11 | 4 | 24 | 1 | 5 | 0.577623 |
2r3k | 1.7 | 2,008 | SCQ | A | 501 | ic50 | = | 100 | nM | -7 | MOAD | ic50=100.0nM | P24941 | Cell division protein kinase 2 | Brc1cnn2c(NCc3cncnc3)cc(-c3ccccc3)cc12 | 380.249 | 4.1659 | 55.11 | 4 | 24 | 1 | 5 | 0.577623 |
2r3l | 1.65 | 2,008 | SCW | A | 501 | ic50 | = | 100 | nM | -7 | MOAD | ic50=100.0nM | P24941 | Cell division protein kinase 2 | Brc1cnc2c(NCc3cncnc3)cc(-c3ccccc3)cn12 | 380.249 | 4.1659 | 55.11 | 4 | 24 | 1 | 5 | 0.577623 |
2r3m | 1.7 | 2,008 | SCX | A | 501 | ic50 | = | 10 | nM | -8 | MOAD | ic50=10.0nM | P24941 | Cell division protein kinase 2 | CCc1cnn2c(NCc3cnc(N)nc3)cc(-c3c(F)cccc3F)nc12 | 381.39 | 3.2212 | 94.02 | 5 | 28 | 2 | 7 | 0.551277 |
2r3n | 1.63 | 2,008 | SCZ | A | 501 | ic50 | = | 70 | nM | -7.154902 | MOAD | ic50=70.0nM | P24941 | Cell division protein kinase 2 | c1ccc(-c2cc(NCc3cccnc3)n3ncc(C4CC4)c3n2)cc1 | 341.418 | 4.2808 | 55.11 | 5 | 26 | 1 | 5 | 0.588517 |
2r3o | 1.8 | 2,008 | 2SC | A | 501 | ic50 | = | 600 | nM | -6.221849 | MOAD | ic50=600.0nM | P24941 | Cell division protein kinase 2 | OCc1cnn2c(NCc3cccnc3)cc(-c3ccccc3)nc12 | 331.379 | 2.8957 | 75.34 | 5 | 25 | 2 | 6 | 0.58801 |
2r3p | 1.66 | 2,008 | 3SC | A | 501 | ic50 | = | 900 | nM | -6.045757 | MOAD | ic50=900.0nM | P24941 | Cell division protein kinase 2 | N#CSc1cnn2c(NCc3ccncc3)cc(-c3cccc(Cl)c3Cl)nc12 | 427.32 | 5.28338 | 78.9 | 5 | 28 | 1 | 7 | 0.344788 |
2r3r | 1.47 | 2,008 | 6SC | A | 501 | ic50 | = | 20 | nM | -7.69897 | BindingDB | IC50=20nM | P24941 | Cell division protein kinase 2 | Brc1cnn2c(NCc3ccncc3)cc(-c3ccccc3)nc12 | 380.249 | 4.1659 | 55.11 | 4 | 24 | 1 | 5 | 0.577623 |
2r3t | 1.8 | 2,008 | G4G | B | 2501 | ki | = | 1.4 | uM | -5.853872 | MOAD | Ki=1.4uM | P04587,P04587 | Protease,Protease | NC(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H]2C[NH2+]C[C@@H]2N(Cc2ccccc2)S(=O)(=O)c2ccc(C(N)=O)cc2)cc1 | 648.787 | 1.2806 | 177.55 | 12 | 45 | 3 | 6 | 0.208392 |
2r3w | 1.92 | 2,008 | G3G | A | 2501 | ki | = | 0.128 | uM | -6.89279 | MOAD | Ki=0.128uM | P04587,P04587 | Protease,Protease | Nc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H]2C[NH2+]C[C@@H]2N(Cc2ccccc2)S(=O)(=O)c2ccc(N)cc2)cc1 | 592.767 | 2.2472 | 143.41 | 10 | 41 | 3 | 6 | 0.24116 |
2r43 | 1.58 | 2,008 | G3G | B | 2501 | ki | = | 1 | uM | -6 | MOAD | Ki=1.0uM | P03367,P03367 | Protease,Protease | Nc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H]2C[NH2+]C[C@@H]2N(Cc2ccccc2)S(=O)(=O)c2ccc(N)cc2)cc1 | 592.767 | 2.2472 | 143.41 | 10 | 41 | 3 | 6 | 0.24116 |
2r4f | 1.7 | 2,008 | RIE | D | 876 | ic50 | = | 1.5 | nM | -8.823909 | MOAD | ic50=1.5nM | P04035,P04035 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase,3-hydroxy-3-methylglutaryl-coenzyme A reductase | CC(C)c1c(C(=O)N(C)[C@H](C)c2ccccc2)nn(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)[O-] | 524.613 | 3.1525 | 118.72 | 12 | 38 | 2 | 7 | 0.375808 |
2r4f | 1.7 | 2,008 | RIE | C | 876 | ic50 | = | 1.5 | nM | -8.823909 | MOAD | ic50=1.5nM | P04035,P04035 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase,3-hydroxy-3-methylglutaryl-coenzyme A reductase | CC(C)c1c(C(=O)N(C)[C@H](C)c2ccccc2)nn(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)[O-] | 524.613 | 3.1525 | 118.72 | 12 | 38 | 2 | 7 | 0.375808 |
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