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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3fx6 | 1.851 | 2,009 | BPX | C | 311 | ki | = | 0.16 | uM | -6.79588 | MOAD | Ki=0.16uM | P00730,P00730 | Carboxypeptidase A1,Carboxypeptidase A1 | O=C([O-])[C@H](Cc1ccccc1)CC(O)(O)C[N+](=O)[O-] | 268.245 | -1.0571 | 123.73 | 7 | 19 | 2 | 6 | 0.368928 |
3fx6 | 1.851 | 2,009 | BPX | A | 311 | ki | = | 0.16 | uM | -6.79588 | MOAD | Ki=0.16uM | P00730 | Carboxypeptidase A1 | O=C([O-])[C@H](Cc1ccccc1)CC(O)(O)C[N+](=O)[O-] | 268.245 | -1.0571 | 123.73 | 7 | 19 | 2 | 6 | 0.368928 |
3fxv | 2.26 | 2,009 | 643 | A | 1 | ic50 | = | 94 | nM | -7.026872 | BindingDB | IC50=94nM | Q96RI1 | NR1H4 protein | Cc1cc(OCc2c(-c3c(Cl)cncc3Cl)noc2C(C)C)ccc1-c1ccc2c(C(=O)[O-])cn(C)c2c1 | 549.434 | 6.57642 | 93.21 | 7 | 38 | 0 | 7 | 0.227868 |
3fxw | 2.0 | 2,010 | F10 | A | 1 | ic50 | = | 1,100 | nM | -5.958607 | BindingDB | IC50=1100nM | Q16644 | MAP kinase-activated protein kinase 3 | O=C1NCCc2[nH]c(-c3ccnc(-c4ccccc4F)c3)cc21 | 307.328 | 3.1687 | 57.78 | 2 | 23 | 2 | 2 | 0.763786 |
3fy8 | 2.2 | 2,009 | XCF | X | 300 | ki | = | 0.9 | nM | -9.045757 | MOAD | Ki=0.9nM | P0A017 | Dihydrofolate reductase | COc1cc(Cc2cnc(N)nc2N)c2c(c1OC)O[C@H](C1CC1)C=C2 | 354.41 | 2.4332 | 105.51 | 5 | 26 | 2 | 7 | 0.849205 |
3fy9 | 2.25 | 2,009 | XCF | X | 300 | ki | = | 3.5 | nM | -8.455932 | MOAD | Ki=3.5nM | P0A017 | Dihydrofolate reductase | COc1cc(Cc2cnc(N)nc2N)c2c(c1OC)O[C@@H](C1CC1)C=C2 | 354.41 | 2.4332 | 105.51 | 5 | 26 | 2 | 7 | 0.849205 |
3fyj | 3.8 | 2,009 | B97 | X | 372 | ki | = | 5 | nM | -8.30103 | BindingDB | IC50=201nM,Ki=5.0nM | P49137 | MAP kinase-activated protein kinase 2 | Cc1ccc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)cn1 | 374.469 | 4.36372 | 66.91 | 1 | 27 | 2 | 5 | 0.519336 |
3fyk | 3.5 | 2,009 | B98 | X | 372 | ic50 | = | 5 | nM | -8.30103 | BindingDB | IC50=5nM | P49137 | MAP kinase-activated protein kinase 2 | COc1ccc2sc3c(c2c1)NC[C@@H](C[NH3+])NC3=O | 278.357 | 0.6757 | 78 | 2 | 19 | 3 | 4 | 0.755542 |
3fyv | 2.2 | 2,009 | XCF | X | 300 | ki | = | 0.22 | nM | -9.657577 | MOAD | Ki=0.22nM | P0A017 | Dihydrofolate reductase | COc1cc(Cc2cnc(N)nc2N)c2c(c1OC)O[C@@H](C1CC1)C=C2 | 354.41 | 2.4332 | 105.51 | 5 | 26 | 2 | 7 | 0.849205 |
3fyw | 2.1 | 2,009 | XCF | X | 300 | ki | = | 0.23 | nM | -9.638272 | MOAD | Ki=0.23nM | P0A017 | Dihydrofolate reductase | COc1cc(Cc2cnc(N)nc2N)c2c(c1OC)O[C@H](C1CC1)C=C2 | 354.41 | 2.4332 | 105.51 | 5 | 26 | 2 | 7 | 0.849205 |
3fzh | 2.0 | 2,009 | 3BH | A | 401 | kd | = | 7,000 | nM | -5.154902 | BindingDB | Kd=7000nM | P11142 | Heat shock cognate 71 kDa protein | 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 |
3fzk | 2.1 | 2,009 | 3BK | A | 401 | kd | = | 3,500 | nM | -5.455932 | BindingDB | Kd=3500nM | P11142,Q99933 | Heat shock cognate 71 kDa protein,BAG family molecular chaperone regulator 1 | Nc1ncnc2c1nc(NCc1ccc(Cl)c(Cl)c1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 441.275 | 0.9389 | 151.57 | 5 | 29 | 5 | 10 | 0.389565 |
3fzl | 2.2 | 2,009 | 3FD | A | 401 | ic50 | = | 10,400 | nM | -4.982967 | BindingDB | IC50=10400nM | P11142,Q99933 | Heat shock cognate 71 kDa protein,BAG family molecular chaperone regulator 1 | N#Cc1ccc(COC[C@H]2O[C@@H](n3c(NCc4ccc(Cl)c(Cl)c4)nc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1 | 556.41 | 3.03508 | 164.36 | 8 | 38 | 4 | 11 | 0.253593 |
3fzr | 2.7 | 2,009 | 3JZ | A | 999 | ic50 | = | 31 | nM | -7.508638 | BindingDB | IC50=31nM | Q14289 | Protein tyrosine kinase 2 beta | CN(c1ccccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O | 506.51 | 3.7415 | 116.32 | 7 | 35 | 3 | 7 | 0.447071 |
3fzs | 1.75 | 2,009 | B96 | A | 999 | ic50 | = | 1.5 | uM | -5.823909 | MOAD | ic50=1.5uM | Q14289 | Protein tyrosine kinase 2 beta | Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCC[NH+]3CCOCC3)c3ccccc23)cc1 | 528.677 | 4.56932 | 81.85 | 7 | 39 | 3 | 5 | 0.328329 |
3fzt | 1.95 | 2,009 | 4JZ | A | 999 | ic50 | = | 637 | nM | -6.195861 | MOAD | ic50=637.0nM | Q14289 | Protein tyrosine kinase 2 beta | Cc1ccc(-n2[nH]c(C(C)(C)C)cc2=NC(=O)Nc2cc(COc3cccnc3)n[nH]2)cc1 | 445.527 | 4.24122 | 112.98 | 5 | 33 | 3 | 5 | 0.426301 |
3g08 | 1.6 | 2,009 | FEE | A | 286 | kd | = | 6.843 | nM | -8.164753 | MOAD | Kd=6.843nM | P11609,P01887 | T-cell surface glycoprotein CD1d1,Beta-2 microglobulin | CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCC | 704.043 | 6.1919 | 168.94 | 33 | 49 | 7 | 9 | 0.03942 |
3g0b | 2.25 | 2,010 | T22 | C | 800 | ic50 | = | 0.007 | uM | -8.154902 | MOAD | ic50=0.007uM | P27487 | Dipeptidyl peptidase 4 | Cn1c(=O)cc(N2CCC[C@@H]([NH3+])C2)n(Cc2ccccc2C#N)c1=O | 340.407 | -0.32232 | 98.67 | 3 | 25 | 1 | 6 | 0.827501 |
3g0b | 2.25 | 2,010 | T22 | D | 800 | ic50 | = | 0.007 | uM | -8.154902 | MOAD | ic50=0.007uM | P27487 | Dipeptidyl peptidase 4 | Cn1c(=O)cc(N2CCC[C@@H]([NH3+])C2)n(Cc2ccccc2C#N)c1=O | 340.407 | -0.32232 | 98.67 | 3 | 25 | 1 | 6 | 0.827501 |
3g0b | 2.25 | 2,010 | T22 | B | 800 | ic50 | = | 0.007 | uM | -8.154902 | MOAD | ic50=0.007uM | P27487 | Dipeptidyl peptidase 4 | Cn1c(=O)cc(N2CCC[C@@H]([NH3+])C2)n(Cc2ccccc2C#N)c1=O | 340.407 | -0.32232 | 98.67 | 3 | 25 | 1 | 6 | 0.827501 |
3g0b | 2.25 | 2,010 | T22 | A | 800 | ic50 | = | 0.007 | uM | -8.154902 | MOAD | ic50=0.007uM | P27487 | Dipeptidyl peptidase 4 | Cn1c(=O)cc(N2CCC[C@@H]([NH3+])C2)n(Cc2ccccc2C#N)c1=O | 340.407 | -0.32232 | 98.67 | 3 | 25 | 1 | 6 | 0.827501 |
3g0d | 2.39 | 2,010 | XIH | D | 800 | ic50 | ~ | 5 | nM | -8.30103 | MOAD | ic50~5.0nM | P27487 | Dipeptidyl peptidase 4 | Cn1c(=O)c2c(nc(N3CCC[C@@H]([NH3+])C3)n2Cc2ccccc2C#N)n(C)c1=O | 394.459 | -0.43562 | 116.49 | 3 | 29 | 1 | 8 | 0.646674 |
3g0d | 2.39 | 2,010 | XIH | C | 800 | ic50 | ~ | 5 | nM | -8.30103 | MOAD | ic50~5.0nM | P27487 | Dipeptidyl peptidase 4 | Cn1c(=O)c2c(nc(N3CCC[C@@H]([NH3+])C3)n2Cc2ccccc2C#N)n(C)c1=O | 394.459 | -0.43562 | 116.49 | 3 | 29 | 1 | 8 | 0.646674 |
3g0d | 2.39 | 2,010 | XIH | B | 800 | ic50 | ~ | 5 | nM | -8.30103 | MOAD | ic50~5.0nM | P27487 | Dipeptidyl peptidase 4 | Cn1c(=O)c2c(nc(N3CCC[C@@H]([NH3+])C3)n2Cc2ccccc2C#N)n(C)c1=O | 394.459 | -0.43562 | 116.49 | 3 | 29 | 1 | 8 | 0.646674 |
3g0d | 2.39 | 2,010 | XIH | A | 800 | ic50 | ~ | 5 | nM | -8.30103 | MOAD | ic50~5.0nM | P27487 | Dipeptidyl peptidase 4 | Cn1c(=O)c2c(nc(N3CCC[C@@H]([NH3+])C3)n2Cc2ccccc2C#N)n(C)c1=O | 394.459 | -0.43562 | 116.49 | 3 | 29 | 1 | 8 | 0.646674 |
3g0g | 2.45 | 2,010 | RUM | C | 800 | ic50 | = | 0.005 | uM | -8.30103 | MOAD | ic50=0.005uM | P27487 | Dipeptidyl peptidase 4 | N#Cc1ccccc1Cn1c(N2CCC[C@@H]([NH3+])C2)ncc(Br)c1=O | 389.277 | 1.13648 | 89.56 | 3 | 24 | 1 | 5 | 0.852665 |
3g0g | 2.45 | 2,010 | RUM | A | 800 | ic50 | = | 0.005 | uM | -8.30103 | MOAD | ic50=0.005uM | P27487 | Dipeptidyl peptidase 4 | N#Cc1ccccc1Cn1c(N2CCC[C@@H]([NH3+])C2)ncc(Br)c1=O | 389.277 | 1.13648 | 89.56 | 3 | 24 | 1 | 5 | 0.852665 |
3g0g | 2.45 | 2,010 | RUM | D | 800 | ic50 | = | 0.005 | uM | -8.30103 | MOAD | ic50=0.005uM | P27487 | Dipeptidyl peptidase 4 | N#Cc1ccccc1Cn1c(N2CCC[C@@H]([NH3+])C2)ncc(Br)c1=O | 389.277 | 1.13648 | 89.56 | 3 | 24 | 1 | 5 | 0.852665 |
3g0g | 2.45 | 2,010 | RUM | B | 800 | ic50 | = | 0.005 | uM | -8.30103 | MOAD | ic50=0.005uM | P27487 | Dipeptidyl peptidase 4 | N#Cc1ccccc1Cn1c(N2CCC[C@@H]([NH3+])C2)ncc(Br)c1=O | 389.277 | 1.13648 | 89.56 | 3 | 24 | 1 | 5 | 0.852665 |
3g0u | 2.0 | 2,009 | MDY | A | 2 | ic50 | = | 0.2 | uM | -6.69897 | MOAD | ic50=0.2uM | Q02127 | Dihydroorotate dehydrogenase | COc1ccccc1-c1ccc(NC(=O)/C(C#N)=C(/C)O)c(Cl)c1 | 342.782 | 4.30968 | 82.35 | 4 | 24 | 2 | 4 | 0.492472 |
3g0w | 1.95 | 2,009 | LGB | A | 1 | ki | = | 0.3 | nM | -9.522879 | MOAD | Ki=0.3nM | P15207 | Androgen receptor | Cc1c(/[NH+]=C2\O[C@@H](C(F)(F)F)[C@@H]3[C@@H](O)CCN23)ccc(C#N)c1Cl | 360.743 | 0.9845 | 70.46 | 1 | 24 | 2 | 3 | 0.783184 |
3g0x | 1.8 | 2,009 | MD7 | A | 2 | ic50 | = | 0.053 | uM | -7.275724 | MOAD | ic50=0.053uM | Q02127 | Dihydroorotate dehydrogenase | N#C/C(C(=O)Nc1ccc(-c2ccccc2)cc1)=C(/O)C1CC1 | 304.349 | 4.03778 | 73.12 | 4 | 23 | 2 | 3 | 0.508448 |
3g1a | 1.5 | 2,009 | UP6 | B | 229 | ki | = | 12,400 | nM | -4.906578 | BindingDB | Ki=12400nM | O26232,O26232 | Orotidine 5'-phosphate decarboxylase,Orotidine 5'-phosphate decarboxylase | O=c1cnn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 323.154 | -4.6039 | 189.86 | 4 | 21 | 3 | 11 | 0.454191 |
3g1a | 1.5 | 2,009 | UP6 | A | 229 | ki | = | 12,400 | nM | -4.906578 | BindingDB | Ki=12400nM | O26232,O26232 | Orotidine 5'-phosphate decarboxylase,Orotidine 5'-phosphate decarboxylase | O=c1cnn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 323.154 | -4.6039 | 189.86 | 4 | 21 | 3 | 11 | 0.454191 |
3g1f | 2.5 | 2,009 | 2OM | D | 229 | ki | = | 100 | uM | -4 | MOAD | Ki=100.0uM | O26232,O26232 | Orotidine 5'-phosphate decarboxylase,Orotidine 5'-phosphate decarboxylase | O=C1C[C@H](C(=O)[O-])N([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)C(=O)N1 | 367.183 | -5.6612 | 211.65 | 5 | 24 | 3 | 11 | 0.389436 |
3g1f | 2.5 | 2,009 | 2OM | M | 229 | ki | = | 100 | uM | -4 | MOAD | Ki=100.0uM | O26232 | Orotidine 5'-phosphate decarboxylase | O=C1C[C@H](C(=O)[O-])N([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)C(=O)N1 | 367.183 | -5.6612 | 211.65 | 5 | 24 | 3 | 11 | 0.389436 |
3g1f | 2.5 | 2,009 | 2OM | L | 229 | ki | = | 100 | uM | -4 | MOAD | Ki=100.0uM | O26232,O26232 | Orotidine 5'-phosphate decarboxylase,Orotidine 5'-phosphate decarboxylase | O=C1C[C@H](C(=O)[O-])N([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)C(=O)N1 | 367.183 | -5.6612 | 211.65 | 5 | 24 | 3 | 11 | 0.389436 |
3g1f | 2.5 | 2,009 | 2OM | K | 229 | ki | = | 100 | uM | -4 | MOAD | Ki=100.0uM | O26232,O26232 | Orotidine 5'-phosphate decarboxylase,Orotidine 5'-phosphate decarboxylase | O=C1C[C@H](C(=O)[O-])N([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)C(=O)N1 | 367.183 | -5.6612 | 211.65 | 5 | 24 | 3 | 11 | 0.389436 |
3g1f | 2.5 | 2,009 | 2OM | J | 229 | ki | = | 100 | uM | -4 | MOAD | Ki=100.0uM | O26232,O26232 | Orotidine 5'-phosphate decarboxylase,Orotidine 5'-phosphate decarboxylase | O=C1C[C@H](C(=O)[O-])N([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)C(=O)N1 | 367.183 | -5.6612 | 211.65 | 5 | 24 | 3 | 11 | 0.389436 |
3g1f | 2.5 | 2,009 | 2OM | I | 229 | ki | = | 100 | uM | -4 | MOAD | Ki=100.0uM | O26232,O26232 | Orotidine 5'-phosphate decarboxylase,Orotidine 5'-phosphate decarboxylase | O=C1C[C@H](C(=O)[O-])N([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)C(=O)N1 | 367.183 | -5.6612 | 211.65 | 5 | 24 | 3 | 11 | 0.389436 |
3g1f | 2.5 | 2,009 | 2OM | H | 229 | ki | = | 100 | uM | -4 | MOAD | Ki=100.0uM | O26232,O26232 | Orotidine 5'-phosphate decarboxylase,Orotidine 5'-phosphate decarboxylase | O=C1C[C@H](C(=O)[O-])N([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)C(=O)N1 | 367.183 | -5.6612 | 211.65 | 5 | 24 | 3 | 11 | 0.389436 |
3g1f | 2.5 | 2,009 | 2OM | G | 229 | ki | = | 100 | uM | -4 | MOAD | Ki=100.0uM | O26232,O26232 | Orotidine 5'-phosphate decarboxylase,Orotidine 5'-phosphate decarboxylase | O=C1C[C@H](C(=O)[O-])N([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)C(=O)N1 | 367.183 | -5.6612 | 211.65 | 5 | 24 | 3 | 11 | 0.389436 |
3g1f | 2.5 | 2,009 | 2OM | F | 229 | ki | = | 100 | uM | -4 | MOAD | Ki=100.0uM | O26232,O26232 | Orotidine 5'-phosphate decarboxylase,Orotidine 5'-phosphate decarboxylase | O=C1C[C@H](C(=O)[O-])N([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)C(=O)N1 | 367.183 | -5.6612 | 211.65 | 5 | 24 | 3 | 11 | 0.389436 |
3g1f | 2.5 | 2,009 | 2OM | E | 229 | ki | = | 100 | uM | -4 | MOAD | Ki=100.0uM | O26232,O26232 | Orotidine 5'-phosphate decarboxylase,Orotidine 5'-phosphate decarboxylase | O=C1C[C@H](C(=O)[O-])N([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)C(=O)N1 | 367.183 | -5.6612 | 211.65 | 5 | 24 | 3 | 11 | 0.389436 |
3g1f | 2.5 | 2,009 | 2OM | C | 229 | ki | = | 100 | uM | -4 | MOAD | Ki=100.0uM | O26232,O26232 | Orotidine 5'-phosphate decarboxylase,Orotidine 5'-phosphate decarboxylase | O=C1C[C@H](C(=O)[O-])N([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)C(=O)N1 | 367.183 | -5.6612 | 211.65 | 5 | 24 | 3 | 11 | 0.389436 |
3g1f | 2.5 | 2,009 | 2OM | B | 229 | ki | = | 100 | uM | -4 | MOAD | Ki=100.0uM | O26232,O26232 | Orotidine 5'-phosphate decarboxylase,Orotidine 5'-phosphate decarboxylase | O=C1C[C@H](C(=O)[O-])N([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)C(=O)N1 | 367.183 | -5.6612 | 211.65 | 5 | 24 | 3 | 11 | 0.389436 |
3g1f | 2.5 | 2,009 | 2OM | A | 229 | ki | = | 100 | uM | -4 | MOAD | Ki=100.0uM | O26232,O26232 | Orotidine 5'-phosphate decarboxylase,Orotidine 5'-phosphate decarboxylase | O=C1C[C@H](C(=O)[O-])N([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)C(=O)N1 | 367.183 | -5.6612 | 211.65 | 5 | 24 | 3 | 11 | 0.389436 |
3g1m | 1.7 | 2,009 | RF3 | A | 217 | ic50 | = | 0.522 | uM | -6.282329 | MOAD | ic50=0.522uM | P9WMC1 | TRANSCRIPTIONAL REGULATORY REPRESSOR PROTEIN (TETR-FAMILY) ETHR | O=C(Cc1cccs1)N1CCC(c2nc(-c3cccs3)no2)CC1 | 359.476 | 3.8083 | 59.23 | 4 | 24 | 0 | 6 | 0.710662 |
3g1o | 1.85 | 2,009 | RF1 | A | 237 | ic50 | = | 38 | uM | -4.420216 | MOAD | ic50=38.0uM | P9WMC1 | TRANSCRIPTIONAL REGULATORY REPRESSOR PROTEIN (TETR-FAMILY) ETHR | CC(C)(C)OC(=O)N1CCC(c2nc(-c3cccs3)no2)CC1 | 335.429 | 3.9126 | 68.46 | 2 | 23 | 0 | 6 | 0.831992 |
3g1r | 1.701 | 2,009 | FIT | B | 327 | ki | = | 2.1 | uM | -5.677781 | MOAD | Ki=2.1uM | P51857 | 3-oxo-5-beta-steroid 4-dehydrogenase | CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C | 372.553 | 3.8145 | 58.2 | 1 | 27 | 2 | 2 | 0.735147 |
3g1v | 1.3 | 2,009 | 5FU | B | 502 | ki | = | 645,000 | nM | -3.19044 | BindingDB | Ki=645000nM | O26232,O26232 | Orotidine 5'-phosphate decarboxylase,Orotidine 5'-phosphate decarboxylase | O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)cc1F | 340.156 | -3.8598 | 176.97 | 4 | 22 | 3 | 10 | 0.462688 |
3g1v | 1.3 | 2,009 | 5FU | A | 501 | ki | = | 645,000 | nM | -3.19044 | BindingDB | Ki=645000nM | O26232,O26232 | Orotidine 5'-phosphate decarboxylase,Orotidine 5'-phosphate decarboxylase | O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)cc1F | 340.156 | -3.8598 | 176.97 | 4 | 22 | 3 | 10 | 0.462688 |
3g24 | 1.5 | 2,009 | UP6 | A | 229 | ki | = | 12,400 | nM | -4.906578 | BindingDB | Ki=12400nM | O26232,O26232 | Orotidine 5'-phosphate decarboxylase,Orotidine 5'-phosphate decarboxylase | O=c1cnn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 323.154 | -4.6039 | 189.86 | 4 | 21 | 3 | 11 | 0.454191 |
3g24 | 1.5 | 2,009 | UP6 | B | 229 | ki | = | 12,400 | nM | -4.906578 | BindingDB | Ki=12400nM | O26232,O26232 | Orotidine 5'-phosphate decarboxylase,Orotidine 5'-phosphate decarboxylase | O=c1cnn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 323.154 | -4.6039 | 189.86 | 4 | 21 | 3 | 11 | 0.454191 |
3g2h | 2.03 | 2,010 | KOT | A | 998 | ki | = | 151.3 | uM | -3.820161 | MOAD | Ki=151.3uM | P00489 | Glycogen phosphorylase, muscle form | OC[C@H]1O[C@@H](n2cc(-c3ccccc3)nn2)[C@H](O)[C@@H](O)[C@@H]1O | 307.306 | -1.0825 | 120.86 | 3 | 22 | 4 | 8 | 0.568783 |
3g2i | 2.0 | 2,010 | RUG | A | 998 | ki | = | 13.7 | uM | -4.863279 | MOAD | Ki=13.7uM | P00489 | Glycogen phosphorylase, muscle form | OCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1 | 261.234 | -3.2572 | 141.09 | 3 | 18 | 5 | 9 | 0.381657 |
3g2j | 2.14 | 2,010 | 9GP | A | 998 | ki | = | 18,000 | nM | -4.744727 | BindingDB | Ki=18000nM | P00489 | Glycogen phosphorylase, muscle form | O=C(CO)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 237.208 | -4.1052 | 139.48 | 3 | 16 | 6 | 7 | 0.292951 |
3g2k | 2.0 | 2,010 | SKY | A | 998 | ki | = | 16.1 | uM | -4.793174 | MOAD | Ki=16.1uM | P00489 | Glycogen phosphorylase, muscle form | OC[C@H]1O[C@@H](n2cc(-c3ccc4ccccc4c3)nn2)[C@H](O)[C@@H](O)[C@@H]1O | 357.366 | 0.0707 | 120.86 | 3 | 26 | 4 | 8 | 0.523379 |
3g2l | 2.3 | 2,010 | LEW | A | 998 | ki | = | 135.9 | uM | -3.866781 | MOAD | Ki=135.9uM | P00489 | Glycogen phosphorylase, muscle form | OC[C@H]1O[C@@H](n2cc(-c3cccc4ccccc34)nn2)[C@H](O)[C@@H](O)[C@@H]1O | 357.366 | 0.0707 | 120.86 | 3 | 26 | 4 | 8 | 0.523379 |
3g2n | 2.1 | 2,010 | OAK | A | 998 | ki | = | 81,000 | nM | -4.091515 | BindingDB | Ki=81000nM | P00489 | Glycogen phosphorylase, muscle form | O=C(N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 | 283.28 | -1.7837 | 119.25 | 3 | 20 | 5 | 6 | 0.447142 |
3g2z | 1.5 | 2,009 | GZ2 | B | 2 | ki | = | 4.4 | mM | -2.356547 | MOAD | Ki=4.4mM | Q9L5C8 | Beta-lactamase CTX-M-9a | O=C1C=C(Nc2nnn[nH]2)CCC1 | 179.183 | 0.2485 | 83.56 | 2 | 13 | 2 | 5 | 0.679374 |
3g2z | 1.5 | 2,009 | GZ2 | A | 1 | ki | = | 4.4 | mM | -2.356547 | MOAD | Ki=4.4mM | Q9L5C8 | Beta-lactamase CTX-M-9a | O=C1C=C(Nc2nnn[nH]2)CCC1 | 179.183 | 0.2485 | 83.56 | 2 | 13 | 2 | 5 | 0.679374 |
3g30 | 1.8 | 2,009 | G30 | A | 2 | ki | = | 3.1 | mM | -2.508638 | MOAD | Ki=3.1mM | Q9L5C8 | Beta-lactamase CTX-M-9a | O=C([O-])[C@H]1C[C@@H]1C(=O)Nc1cc(F)ccc1F | 240.185 | 0.2893 | 69.23 | 3 | 17 | 1 | 3 | 0.825071 |
3g30 | 1.8 | 2,009 | G30 | A | 1 | ki | = | 3.1 | mM | -2.508638 | MOAD | Ki=3.1mM | Q9L5C8 | Beta-lactamase CTX-M-9a | O=C([O-])[C@H]1C[C@H]1C(=O)Nc1cc(F)ccc1F | 240.185 | 0.2893 | 69.23 | 3 | 17 | 1 | 3 | 0.825071 |
3g31 | 1.7 | 2,009 | GF1 | A | 2 | ki | = | 1.3 | mM | -2.886057 | MOAD | Ki=1.3mM | Q9L5C8 | Beta-lactamase CTX-M-9a | C[C@@H](C(=O)[O-])N1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O | 236.247 | -0.8441 | 77.51 | 2 | 17 | 0 | 4 | 0.585378 |
3g31 | 1.7 | 2,009 | GF1 | A | 4 | ki | = | 1.3 | mM | -2.886057 | MOAD | Ki=1.3mM | Q9L5C8 | Beta-lactamase CTX-M-9a | C[C@@H](C(=O)[O-])N1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O | 236.247 | -0.8441 | 77.51 | 2 | 17 | 0 | 4 | 0.585378 |
3g31 | 1.7 | 2,009 | GF1 | B | 3 | ki | = | 1.3 | mM | -2.886057 | MOAD | Ki=1.3mM | Q9L5C8 | Beta-lactamase CTX-M-9a | C[C@@H](C(=O)[O-])N1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O | 236.247 | -0.8441 | 77.51 | 2 | 17 | 0 | 4 | 0.585378 |
3g31 | 1.7 | 2,009 | GF1 | B | 5 | ki | = | 1.3 | mM | -2.886057 | MOAD | Ki=1.3mM | Q9L5C8 | Beta-lactamase CTX-M-9a | C[C@H](C(=O)[O-])N1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O | 236.247 | -0.8441 | 77.51 | 2 | 17 | 0 | 4 | 0.585378 |
3g32 | 1.31 | 2,009 | 3G3 | A | 1 | ki | = | 0.194 | mM | -3.712198 | MOAD | Ki=0.194mM | Q9L5C8 | Beta-lactamase CTX-M-9a | O=C1c2ccccc2C(=O)N1CCc1nnn[nH]1 | 243.226 | 0.0384 | 91.84 | 3 | 18 | 1 | 5 | 0.768152 |
3g32 | 1.31 | 2,009 | 3G3 | B | 3 | ki | = | 0.194 | mM | -3.712198 | MOAD | Ki=0.194mM | Q9L5C8 | Beta-lactamase CTX-M-9a | O=C1c2ccccc2C(=O)N1CCc1nnn[nH]1 | 243.226 | 0.0384 | 91.84 | 3 | 18 | 1 | 5 | 0.768152 |
3g32 | 1.31 | 2,009 | 3G3 | B | 2 | ki | = | 0.194 | mM | -3.712198 | MOAD | Ki=0.194mM | Q9L5C8 | Beta-lactamase CTX-M-9a | O=C1c2ccccc2C(=O)N1CCc1nnn[nH]1 | 243.226 | 0.0384 | 91.84 | 3 | 18 | 1 | 5 | 0.768152 |
3g34 | 1.31 | 2,009 | 1CE | A | 1 | ki | = | 1.1 | mM | -2.958607 | MOAD | Ki=1.1mM | Q9L5C8 | Beta-lactamase CTX-M-9a | O=c1c2c3c(sc2ncn1Cc1nnn[nH]1)CCCC3 | 288.336 | 0.8982 | 89.35 | 2 | 20 | 1 | 7 | 0.756379 |
3g34 | 1.31 | 2,009 | 1CE | B | 2 | ki | = | 1.1 | mM | -2.958607 | MOAD | Ki=1.1mM | Q9L5C8 | Beta-lactamase CTX-M-9a | O=c1c2c3c(sc2ncn1Cc1nnn[nH]1)CCCC3 | 288.336 | 0.8982 | 89.35 | 2 | 20 | 1 | 7 | 0.756379 |
3g34 | 1.31 | 2,009 | 1CE | B | 3 | ki | = | 1.1 | mM | -2.958607 | MOAD | Ki=1.1mM | Q9L5C8 | Beta-lactamase CTX-M-9a | O=c1c2c3c(sc2ncn1Cc1nnn[nH]1)CCCC3 | 288.336 | 0.8982 | 89.35 | 2 | 20 | 1 | 7 | 0.756379 |
3g35 | 1.41 | 2,009 | F13 | A | 1 | ki | = | 0.021 | mM | -4.677781 | MOAD | Ki=0.021mM | Q9L5C8 | Beta-lactamase CTX-M-9a | O=C(Nc1cccc(-c2nnn[nH]2)c1)c1cccc(F)c1 | 283.266 | 2.2581 | 83.56 | 3 | 21 | 2 | 4 | 0.771905 |
3g35 | 1.41 | 2,009 | F13 | A | 3 | ki | = | 0.021 | mM | -4.677781 | MOAD | Ki=0.021mM | Q9L5C8 | Beta-lactamase CTX-M-9a | O=C(Nc1cccc(-c2nnn[nH]2)c1)c1cccc(F)c1 | 283.266 | 2.2581 | 83.56 | 3 | 21 | 2 | 4 | 0.771905 |
3g35 | 1.41 | 2,009 | F13 | B | 4 | ki | = | 0.021 | mM | -4.677781 | MOAD | Ki=0.021mM | Q9L5C8 | Beta-lactamase CTX-M-9a | O=C(Nc1cccc(-c2nnn[nH]2)c1)c1cccc(F)c1 | 283.266 | 2.2581 | 83.56 | 3 | 21 | 2 | 4 | 0.771905 |
3g35 | 1.41 | 2,009 | F13 | B | 2 | ki | = | 0.021 | mM | -4.677781 | MOAD | Ki=0.021mM | Q9L5C8 | Beta-lactamase CTX-M-9a | O=C(Nc1cccc(-c2nnn[nH]2)c1)c1cccc(F)c1 | 283.266 | 2.2581 | 83.56 | 3 | 21 | 2 | 4 | 0.771905 |
3g3e | 2.2 | 2,009 | G3E | A | 353 | ic50 | = | 4 | nM | -8.39794 | MOAD | ic50=4.0nM | P14920 | D-amino-acid oxidase | O=c1[nH]c2ccccc2cc1O | 161.16 | 1.2337 | 53.09 | 0 | 12 | 2 | 2 | 0.610213 |
3g3e | 2.2 | 2,009 | G3E | C | 353 | ic50 | = | 4 | nM | -8.39794 | MOAD | ic50=4.0nM | P14920 | D-amino-acid oxidase | O=c1[nH]c2ccccc2cc1O | 161.16 | 1.2337 | 53.09 | 0 | 12 | 2 | 2 | 0.610213 |
3g3e | 2.2 | 2,009 | G3E | D | 353 | ic50 | = | 4 | nM | -8.39794 | MOAD | ic50=4.0nM | P14920 | D-amino-acid oxidase | O=c1[nH]c2ccccc2cc1O | 161.16 | 1.2337 | 53.09 | 0 | 12 | 2 | 2 | 0.610213 |
3g3e | 2.2 | 2,009 | G3E | B | 353 | ic50 | = | 4 | nM | -8.39794 | MOAD | ic50=4.0nM | P14920 | D-amino-acid oxidase | O=c1[nH]c2ccccc2cc1O | 161.16 | 1.2337 | 53.09 | 0 | 12 | 2 | 2 | 0.610213 |
3g3n | 2.4 | 2,009 | TC8 | A | 3 | ic50 | = | 0.51 | uM | -6.29243 | MOAD | ic50=0.51uM | Q13946 | High affinity cAMP-specific 3',5'-cyclic phosphodiesterase 7A | CSc1nc2ccccc2c(=O)n1-c1c(F)cccc1F | 304.321 | 3.3858 | 34.89 | 2 | 21 | 0 | 4 | 0.53755 |
3g45 | 2.63 | 2,010 | 988 | A | 901 | ic50 | = | 70 | nM | -7.154902 | BindingDB | IC50=70nM | Q07343 | cAMP-specific 3',5'-cyclic phosphodiesterase 4B | O=[N+]([O-])c1cccc(-c2cc(Cc3ccncc3)cc3cccnc23)c1 | 341.37 | 4.7958 | 68.92 | 4 | 26 | 0 | 4 | 0.394961 |
3g45 | 2.63 | 2,010 | 988 | B | 901 | ic50 | = | 70 | nM | -7.154902 | BindingDB | IC50=70nM | Q07343 | cAMP-specific 3',5'-cyclic phosphodiesterase 4B | O=[N+]([O-])c1cccc(-c2cc(Cc3ccncc3)cc3cccnc23)c1 | 341.37 | 4.7958 | 68.92 | 4 | 26 | 0 | 4 | 0.394961 |
3g49 | 2.5 | 2,009 | 3G4 | A | 2004 | ki | = | 287 | nM | -6.542118 | MOAD | Ki=287.0nM | Q6QLL4,Q6QLL4 | 11-beta-hydroxysteroid dehydrogenase 1,11-beta-hydroxysteroid dehydrogenase 1 | CCN(CC)C(=O)Cc1cccc(NS(=O)(=O)c2cccc(Cl)c2C)n1 | 395.912 | 3.25512 | 79.37 | 7 | 26 | 1 | 4 | 0.779876 |
3g49 | 2.5 | 2,009 | 3G4 | D | 2007 | ki | = | 287 | nM | -6.542118 | MOAD | Ki=287.0nM | Q6QLL4,Q6QLL4 | 11-beta-hydroxysteroid dehydrogenase 1,11-beta-hydroxysteroid dehydrogenase 1 | CCN(CC)C(=O)Cc1cccc(NS(=O)(=O)c2cccc(Cl)c2C)n1 | 395.912 | 3.25512 | 79.37 | 7 | 26 | 1 | 4 | 0.779876 |
3g4g | 2.3 | 2,010 | D71 | B | 902 | ic50 | = | 19 | nM | -7.721246 | MOAD | ic50=19.0nM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | O=c1c2cccnc2n(-c2cccc([N+](=O)[O-])c2)c(=O)n1Cc1ccncc1 | 375.344 | 1.8989 | 112.92 | 4 | 28 | 0 | 8 | 0.397603 |
3g4g | 2.3 | 2,010 | D71 | D | 904 | ic50 | = | 19 | nM | -7.721246 | MOAD | ic50=19.0nM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | O=c1c2cccnc2n(-c2cccc([N+](=O)[O-])c2)c(=O)n1Cc1ccncc1 | 375.344 | 1.8989 | 112.92 | 4 | 28 | 0 | 8 | 0.397603 |
3g4g | 2.3 | 2,010 | D71 | A | 901 | ic50 | = | 19 | nM | -7.721246 | MOAD | ic50=19.0nM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | O=c1c2cccnc2n(-c2cccc([N+](=O)[O-])c2)c(=O)n1Cc1ccncc1 | 375.344 | 1.8989 | 112.92 | 4 | 28 | 0 | 8 | 0.397603 |
3g4g | 2.3 | 2,010 | D71 | C | 903 | ic50 | = | 19 | nM | -7.721246 | MOAD | ic50=19.0nM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | O=c1c2cccnc2n(-c2cccc([N+](=O)[O-])c2)c(=O)n1Cc1ccncc1 | 375.344 | 1.8989 | 112.92 | 4 | 28 | 0 | 8 | 0.397603 |
3g4k | 1.95 | 2,010 | ROL | A | 901 | ic50 | = | 288 | nM | -6.540608 | MOAD | ic50=288.0nM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | COc1ccc([C@@H]2CNC(=O)C2)cc1OC1CCCC1 | 275.348 | 2.6201 | 47.56 | 4 | 20 | 1 | 3 | 0.918549 |
3g4k | 1.95 | 2,010 | ROL | B | 902 | ic50 | = | 288 | nM | -6.540608 | MOAD | ic50=288.0nM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | COc1ccc([C@@H]2CNC(=O)C2)cc1OC1CCCC1 | 275.348 | 2.6201 | 47.56 | 4 | 20 | 1 | 3 | 0.918549 |
3g4k | 1.95 | 2,010 | ROL | C | 903 | ic50 | = | 288 | nM | -6.540608 | MOAD | ic50=288.0nM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | COc1ccc([C@H]2CNC(=O)C2)cc1OC1CCCC1 | 275.348 | 2.6201 | 47.56 | 4 | 20 | 1 | 3 | 0.918549 |
3g4k | 1.95 | 2,010 | ROL | D | 904 | ic50 | = | 288 | nM | -6.540608 | MOAD | ic50=288.0nM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | COc1ccc([C@H]2CNC(=O)C2)cc1OC1CCCC1 | 275.348 | 2.6201 | 47.56 | 4 | 20 | 1 | 3 | 0.918549 |
3g4l | 2.5 | 2,010 | ROF | A | 901 | ic50 | = | 5.8 | nM | -8.236572 | MOAD | ic50=5.8nM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1 | 403.212 | 5.0309 | 60.45 | 7 | 26 | 1 | 4 | 0.704638 |
3g4l | 2.5 | 2,010 | ROF | B | 902 | ic50 | = | 5.8 | nM | -8.236572 | MOAD | ic50=5.8nM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1 | 403.212 | 5.0309 | 60.45 | 7 | 26 | 1 | 4 | 0.704638 |
3g4l | 2.5 | 2,010 | ROF | C | 903 | ic50 | = | 5.8 | nM | -8.236572 | MOAD | ic50=5.8nM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1 | 403.212 | 5.0309 | 60.45 | 7 | 26 | 1 | 4 | 0.704638 |
3g4l | 2.5 | 2,010 | ROF | D | 904 | ic50 | = | 5.8 | nM | -8.236572 | MOAD | ic50=5.8nM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1 | 403.212 | 5.0309 | 60.45 | 7 | 26 | 1 | 4 | 0.704638 |
3g58 | 2.05 | 2,010 | 988 | C | 903 | ic50 | = | 5 | nM | -8.30103 | MOAD | ic50=5.0nM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | O=[N+]([O-])c1cccc(-c2cc(Cc3ccncc3)cc3cccnc23)c1 | 341.37 | 4.7958 | 68.92 | 4 | 26 | 0 | 4 | 0.394961 |
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