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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3lnk | 1.8 | 2,010 | 74A | A | 1 | ic50 | = | 1,150 | nM | -5.939302 | MOAD | ic50=1150.0nM | P56817 | Beta-secretase 1 | CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(C(=O)c3ccccc3)CC[NH2+]2)c1 | 621.749 | 3.32542 | 106.56 | 12 | 45 | 3 | 4 | 0.288647 |
3loo | 2.0 | 2,011 | B4P | A | 349 | ki | = | 860 | nM | -6.065502 | MOAD | Ki=860.0nM | null | null | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O | 832.359 | -4.9744 | 445.29 | 14 | 53 | 6 | 29 | 0.06479 |
3loo | 2.0 | 2,011 | B4P | B | 349 | ki | = | 860 | nM | -6.065502 | MOAD | Ki=860.0nM | null | null | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O | 832.359 | -4.9744 | 445.29 | 14 | 53 | 6 | 29 | 0.06479 |
3loo | 2.0 | 2,011 | B4P | C | 349 | ki | = | 860 | nM | -6.065502 | MOAD | Ki=860.0nM | null | null | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O | 832.359 | -4.9744 | 445.29 | 14 | 53 | 6 | 29 | 0.06479 |
3lp4 | 1.9 | 2,010 | LYS | A | 401 | kd | = | 13,100 | nM | -4.882729 | MOAD | Kd=13100.0nM | P05089 | Arginase-1 | [NH3+]CCCC[C@H]([NH3+])C(=O)[O-] | 147.198 | -3.241 | 95.41 | 5 | 10 | 2 | 2 | 0.39959 |
3lp4 | 1.9 | 2,010 | LYS | B | 402 | kd | = | 13,100 | nM | -4.882729 | MOAD | Kd=13100.0nM | P05089 | Arginase-1 | [NH3+]CCCC[C@H]([NH3+])C(=O)[O-] | 147.198 | -3.241 | 95.41 | 5 | 10 | 2 | 2 | 0.39959 |
3lp7 | 2.04 | 2,010 | HAR | A | 906 | kd | = | 3,600 | nM | -5.443697 | MOAD | Kd=3600.0nM | P05089,P05089 | Arginase-1,Arginase-1 | [NH2+]=C(NO)NCCC[C@H]([NH3+])C(=O)[O-] | 191.211 | -5.1895 | 137.65 | 5 | 13 | 5 | 3 | 0.12791 |
3lp7 | 2.04 | 2,010 | HAR | B | 908 | kd | = | 3,600 | nM | -5.443697 | MOAD | Kd=3600.0nM | P05089 | Arginase-1 | [NH2+]=C(NO)NCCC[C@H]([NH3+])C(=O)[O-] | 191.211 | -5.1895 | 137.65 | 5 | 13 | 5 | 3 | 0.12791 |
3lpb | 2.0 | 2,010 | NVB | B | 1133 | ic50 | = | 42 | nM | -7.376751 | MOAD | ic50=42.0nM | O60674 | Tyrosine-protein kinase JAK2 | CNS(=O)(=O)c1ccc(-c2cccc3ncc(-c4cc(OC)c(OC)c(OC)c4)nc23)cc1 | 465.531 | 3.8977 | 99.64 | 7 | 33 | 1 | 7 | 0.441862 |
3lpb | 2.0 | 2,010 | NVB | A | 1133 | ic50 | = | 42 | nM | -7.376751 | MOAD | ic50=42.0nM | O60674 | Tyrosine-protein kinase JAK2 | CNS(=O)(=O)c1ccc(-c2cccc3ncc(-c4cc(OC)c(OC)c(OC)c4)nc23)cc1 | 465.531 | 3.8977 | 99.64 | 7 | 33 | 1 | 7 | 0.441862 |
3lpf | 2.26 | 2,010 | Z77 | A | 604 | ki | = | 208 | nM | -6.681937 | MOAD | Ki=208.0nM | P05804 | Beta-glucuronidase | COc1cccc(NC(=S)N(CCO)Cc2cc3cc(C)c(C)cc3[nH]c2=O)c1 | 411.527 | 3.34484 | 77.59 | 6 | 29 | 3 | 4 | 0.540243 |
3lpf | 2.26 | 2,010 | Z77 | B | 604 | ki | = | 208 | nM | -6.681937 | MOAD | Ki=208.0nM | P05804 | Beta-glucuronidase | COc1cccc(NC(=S)N(CCO)Cc2cc3cc(C)c(C)cc3[nH]c2=O)c1 | 411.527 | 3.34484 | 77.59 | 6 | 29 | 3 | 4 | 0.540243 |
3lpi | 2.05 | 2,010 | Z74 | A | 456 | ki | = | 3 | nM | -8.522879 | MOAD | Ki=3.0nM | P56817 | Beta-secretase 1 | CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3ccccc3)CC[NH2+]2)c1 | 657.804 | 2.87392 | 123.63 | 13 | 46 | 3 | 5 | 0.261077 |
3lpi | 2.05 | 2,010 | Z74 | B | 456 | ki | = | 3 | nM | -8.522879 | MOAD | Ki=3.0nM | P56817 | Beta-secretase 1 | CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3ccccc3)CC[NH2+]2)c1 | 657.804 | 2.87392 | 123.63 | 13 | 46 | 3 | 5 | 0.261077 |
3lpj | 1.79 | 2,010 | Z75 | A | 456 | ic50 | = | 120 | nM | -6.920819 | MOAD | ic50=120.0nM | P56817 | Beta-secretase 1 | CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(Cc3ccccc3)CC[NH2+]2)c1 | 607.766 | 3.68522 | 89.49 | 13 | 44 | 3 | 4 | 0.276745 |
3lpj | 1.79 | 2,010 | Z75 | B | 456 | ic50 | = | 120 | nM | -6.920819 | MOAD | ic50=120.0nM | P56817 | Beta-secretase 1 | CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(Cc3ccccc3)CC[NH2+]2)c1 | 607.766 | 3.68522 | 89.49 | 13 | 44 | 3 | 4 | 0.276745 |
3lpk | 1.93 | 2,010 | Z76 | A | 456 | ki | = | 0.8 | nM | -9.09691 | MOAD | Ki=0.8nM | P56817 | Beta-secretase 1 | COC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3cccc(C)c3)CC[NH2+]2)c1 | 685.814 | 2.17114 | 132.86 | 11 | 48 | 3 | 6 | 0.283724 |
3lpk | 1.93 | 2,010 | Z76 | B | 456 | ki | = | 0.8 | nM | -9.09691 | MOAD | Ki=0.8nM | P56817 | Beta-secretase 1 | COC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3cccc(C)c3)CC[NH2+]2)c1 | 685.814 | 2.17114 | 132.86 | 11 | 48 | 3 | 6 | 0.283724 |
3lpp | 2.15 | 2,010 | KTL | B | 5001 | ki | = | 0.6 | uM | -6.221849 | MOAD | Ki=0.6uM | P14410 | Sucrase-isomaltase | O=S(=O)([O-])O[C@@H]([C@H](O)[C@H](O)[C@@H](O)CO)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO | 424.446 | -6.0177 | 228.27 | 10 | 26 | 8 | 12 | 0.093053 |
3lpp | 2.15 | 2,010 | KTL | D | 5001 | ki | = | 0.6 | uM | -6.221849 | MOAD | Ki=0.6uM | P14410 | Sucrase-isomaltase | O=S(=O)([O-])O[C@@H]([C@H](O)[C@H](O)[C@@H](O)CO)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO | 424.446 | -6.0177 | 228.27 | 10 | 26 | 8 | 12 | 0.093053 |
3lq5 | 3.0 | 2,011 | SLQ | A | 331 | ic50 | = | 110 | nM | -6.958607 | BindingDB | IC50=110nM | P50750 | Cell division protein kinase 9 | CC[C@@H](CO)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1 | 431.544 | 4.2641 | 100.78 | 9 | 32 | 3 | 8 | 0.363859 |
3lq8 | 2.02 | 2,010 | 88Z | A | 1 | ic50 | = | 0.4 | nM | -9.39794 | MOAD | ic50=0.4nM | P08581 | Hepatocyte growth factor receptor | COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCC[NH+]1CCOCC1 | 633.672 | 4.3553 | 112.45 | 12 | 46 | 3 | 7 | 0.15714 |
3lqg | 1.35 | 2,010 | 388 | A | 600 | kd | = | 0.301 | uM | -6.521434 | MOAD | Kd=0.301uM | P15121 | Aldose reductase | O=C([O-])COc1cc(Cl)ccc1C(=O)NCc1ccc(Br)cc1F | 415.622 | 2.3003 | 78.46 | 6 | 24 | 1 | 4 | 0.785179 |
3lql | 1.13 | 2,010 | LDT | A | 600 | kd | = | 1.64 | uM | -5.785156 | MOAD | Kd=1.64uM | 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 |
3lt0 | 1.96 | 2,010 | FT1 | A | 502 | ki | = | 0.18 | uM | -6.744727 | MOAD | Ki=0.18uM | Q9BJJ9 | Enoyl-ACP reductase | O=Cc1ccc(Oc2ccc(Cl)cc2Cl)c(O)c1 | 283.11 | 4.3038 | 46.53 | 3 | 18 | 1 | 3 | 0.853892 |
3lt0 | 1.96 | 2,010 | FT1 | B | 602 | ki | = | 0.18 | uM | -6.744727 | MOAD | Ki=0.18uM | Q9BJJ9 | Enoyl-ACP reductase | O=Cc1ccc(Oc2ccc(Cl)cc2Cl)c(O)c1 | 283.11 | 4.3038 | 46.53 | 3 | 18 | 1 | 3 | 0.853892 |
3lt1 | 2.2 | 2,010 | FT2 | A | 502 | ki | = | 0.32 | uM | -6.49485 | MOAD | Ki=0.32uM | Q9BJJ9 | Enoyl-ACP reductase | Oc1cc(CCl)ccc1Oc1ccc(Cl)cc1Cl | 303.572 | 5.2301 | 29.46 | 3 | 18 | 1 | 2 | 0.786673 |
3lt1 | 2.2 | 2,010 | FT2 | B | 602 | ki | = | 0.32 | uM | -6.49485 | MOAD | Ki=0.32uM | Q9BJJ9 | Enoyl-ACP reductase | Oc1cc(CCl)ccc1Oc1ccc(Cl)cc1Cl | 303.572 | 5.2301 | 29.46 | 3 | 18 | 1 | 2 | 0.786673 |
3lt2 | 2.5 | 2,010 | FT3 | A | 502 | ki | = | 0.38 | uM | -6.420216 | MOAD | Ki=0.38uM | Q9BJJ9 | Enoyl-ACP reductase | OCc1ccc(Oc2ccc(Cl)cc2Cl)c(O)c1 | 285.126 | 3.9836 | 49.69 | 3 | 18 | 2 | 3 | 0.896231 |
3lt2 | 2.5 | 2,010 | FT3 | B | 602 | ki | = | 0.38 | uM | -6.420216 | MOAD | Ki=0.38uM | Q9BJJ9 | Enoyl-ACP reductase | OCc1ccc(Oc2ccc(Cl)cc2Cl)c(O)c1 | 285.126 | 3.9836 | 49.69 | 3 | 18 | 2 | 3 | 0.896231 |
3lt4 | 2.25 | 2,010 | FB4 | A | 502 | ki | = | 0.1 | uM | -7 | MOAD | Ki=0.1uM | Q9BJJ9 | Enoyl-ACP reductase | Nc1cc(Cl)ccc1Oc1ccc(Cl)cc1O | 270.115 | 4.0735 | 55.48 | 2 | 17 | 2 | 3 | 0.808396 |
3lt4 | 2.25 | 2,010 | FB4 | B | 602 | ki | = | 0.1 | uM | -7 | MOAD | Ki=0.1uM | Q9BJJ9 | Enoyl-ACP reductase | Nc1cc(Cl)ccc1Oc1ccc(Cl)cc1O | 270.115 | 4.0735 | 55.48 | 2 | 17 | 2 | 3 | 0.808396 |
3lud | 2.095 | 2,010 | AMP | C | 600 | kd | = | 0.26 | mM | -3.585027 | MOAD | Kd=0.26mM | Q9UKV8 | Protein argonaute-2 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 345.208 | -3.127 | 191.73 | 4 | 23 | 3 | 12 | 0.474435 |
3lud | 2.095 | 2,010 | AMP | A | 600 | kd | = | 0.26 | mM | -3.585027 | MOAD | Kd=0.26mM | Q9UKV8 | Protein argonaute-2 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 345.208 | -3.127 | 191.73 | 4 | 23 | 3 | 12 | 0.474435 |
3lud | 2.095 | 2,010 | AMP | B | 600 | kd | = | 0.26 | mM | -3.585027 | MOAD | Kd=0.26mM | Q9UKV8 | Protein argonaute-2 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 345.208 | -3.127 | 191.73 | 4 | 23 | 3 | 12 | 0.474435 |
3luj | 1.796 | 2,010 | U5P | A | 1 | kd | = | 0.12 | mM | -3.920819 | MOAD | Kd=0.12mM | Q9UKV8 | Protein argonaute-2 | O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 322.166 | -3.9989 | 176.97 | 4 | 21 | 3 | 10 | 0.465877 |
3luj | 1.796 | 2,010 | U5P | B | 1 | kd | = | 0.12 | mM | -3.920819 | MOAD | Kd=0.12mM | Q9UKV8 | Protein argonaute-2 | O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 322.166 | -3.9989 | 176.97 | 4 | 21 | 3 | 10 | 0.465877 |
3luj | 1.796 | 2,010 | U5P | C | 1 | kd | = | 0.12 | mM | -3.920819 | MOAD | Kd=0.12mM | Q9UKV8 | Protein argonaute-2 | O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 322.166 | -3.9989 | 176.97 | 4 | 21 | 3 | 10 | 0.465877 |
3lvw | 2.5 | 2,010 | GSH | A | 693 | ki | = | 2.12 | mM | -2.673664 | MOAD | Ki=2.12mM | P32477 | Glutamate--cysteine ligase | [NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-] | 306.32 | -5.5923 | 166.1 | 9 | 20 | 4 | 7 | 0.309818 |
3lxe | 1.9 | 2,010 | TOR | A | 262 | ki | = | 250 | nM | -6.60206 | MOAD | Ki=250.0nM | P00915 | Carbonic anhydrase 1 | CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1 | 339.366 | -0.3954 | 115.54 | 3 | 22 | 1 | 8 | 0.738617 |
3lxe | 1.9 | 2,010 | TOR | B | 262 | ki | = | 250 | nM | -6.60206 | MOAD | Ki=250.0nM | P00915 | Carbonic anhydrase 1 | CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1 | 339.366 | -0.3954 | 115.54 | 3 | 22 | 1 | 8 | 0.738617 |
3lxg | 2.3 | 2,010 | Z73 | A | 1 | ic50 | = | 7.28 | nM | -8.137869 | MOAD | ic50=7.28nM | Q9QYJ6 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | CCCc1nc(C)c2c(C)nc3ccc(OC)nc3n12 | 270.336 | 2.85544 | 52.31 | 3 | 20 | 0 | 5 | 0.734039 |
3lxi | 2.2 | 2,010 | CAM | A | 423 | kd | = | 9.1 | uM | -5.040959 | MOAD | Kd=9.1uM | Q2GB12 | Cytochrome P450 | CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2 | 152.237 | 2.4017 | 17.07 | 0 | 11 | 0 | 1 | 0.520631 |
3lxi | 2.2 | 2,010 | CAM | B | 423 | kd | = | 9.1 | uM | -5.040959 | MOAD | Kd=9.1uM | Q2GB12 | Cytochrome P450 | CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2 | 152.237 | 2.4017 | 17.07 | 0 | 11 | 0 | 1 | 0.520631 |
3lxk | 2.0 | 2,010 | MI1 | A | 1125 | ki | = | 0.2 | nM | -9.69897 | MOAD | Ki=0.2nM | P52333 | Tyrosine-protein kinase JAK3 | C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12 | 312.377 | 1.54478 | 88.91 | 3 | 23 | 1 | 5 | 0.928451 |
3lxl | 1.74 | 2,010 | IZA | A | 1 | ic50 | = | 5 | nM | -8.30103 | BindingDB | IC50=5nM | P52333 | Tyrosine-protein kinase JAK3 | CC(C)(C)c1nc2c3ccc(F)cc3c3c(=O)[nH]ccc3c2[nH]1 | 309.344 | 3.9942 | 61.54 | 0 | 23 | 2 | 2 | 0.482368 |
3lxn | 2.5 | 2,010 | MI1 | A | 1 | ki | = | 4.4 | nM | -8.356547 | MOAD | Ki=4.4nM | P29597 | Non-receptor tyrosine-protein kinase TYK2 | C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12 | 312.377 | 1.54478 | 88.91 | 3 | 23 | 1 | 5 | 0.928451 |
3lxo | 1.549 | 2,010 | T3P | A | 601 | kd | = | 15 | uM | -4.823909 | MOAD | Kd=15.0uM | P61823 | Ribonuclease pancreatic | Cc1cn([C@H]2C[C@H](OP(=O)([O-])[O-])[C@@H](CO)O2)c(=O)[nH]c1=O | 320.194 | -2.66128 | 156.74 | 4 | 21 | 2 | 9 | 0.568948 |
3lxp | 1.65 | 2,010 | IZA | A | 1183 | ic50 | = | 1 | nM | -9 | BindingDB | IC50=1nM | P29597 | Non-receptor tyrosine-protein kinase TYK2 | CC(C)(C)c1nc2c3ccc(F)cc3c3c(=O)[nH]ccc3c2[nH]1 | 309.344 | 3.9942 | 61.54 | 0 | 23 | 2 | 2 | 0.482368 |
3ly2 | 2.6 | 2,010 | Z72 | H | 1000 | ic50 | = | 5 | nM | -8.30103 | BindingDB | IC50=5nM | Q07343,Q07343 | cAMP-specific 3',5'-cyclic phosphodiesterase 4B,cAMP-specific 3',5'-cyclic phosphodiesterase 4B | COc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)oc2c1OC1CCCC1 | 421.28 | 5.5684 | 73.59 | 5 | 28 | 1 | 6 | 0.543425 |
3ly2 | 2.6 | 2,010 | Z72 | G | 1000 | ic50 | = | 5 | nM | -8.30103 | BindingDB | IC50=5nM | Q07343,Q07343 | cAMP-specific 3',5'-cyclic phosphodiesterase 4B,cAMP-specific 3',5'-cyclic phosphodiesterase 4B | COc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)oc2c1OC1CCCC1 | 421.28 | 5.5684 | 73.59 | 5 | 28 | 1 | 6 | 0.543425 |
3ly2 | 2.6 | 2,010 | Z72 | F | 1000 | ic50 | = | 5 | nM | -8.30103 | BindingDB | IC50=5nM | Q07343 | cAMP-specific 3',5'-cyclic phosphodiesterase 4B | COc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)oc2c1OC1CCCC1 | 421.28 | 5.5684 | 73.59 | 5 | 28 | 1 | 6 | 0.543425 |
3ly2 | 2.6 | 2,010 | Z72 | D | 1000 | ic50 | = | 5 | nM | -8.30103 | BindingDB | IC50=5nM | Q07343 | cAMP-specific 3',5'-cyclic phosphodiesterase 4B | COc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)oc2c1OC1CCCC1 | 421.28 | 5.5684 | 73.59 | 5 | 28 | 1 | 6 | 0.543425 |
3ly2 | 2.6 | 2,010 | Z72 | C | 1000 | ic50 | = | 5 | nM | -8.30103 | BindingDB | IC50=5nM | Q07343,Q07343 | cAMP-specific 3',5'-cyclic phosphodiesterase 4B,cAMP-specific 3',5'-cyclic phosphodiesterase 4B | COc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)oc2c1OC1CCCC1 | 421.28 | 5.5684 | 73.59 | 5 | 28 | 1 | 6 | 0.543425 |
3ly2 | 2.6 | 2,010 | Z72 | B | 1000 | ic50 | = | 5 | nM | -8.30103 | BindingDB | IC50=5nM | Q07343 | cAMP-specific 3',5'-cyclic phosphodiesterase 4B | COc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)oc2c1OC1CCCC1 | 421.28 | 5.5684 | 73.59 | 5 | 28 | 1 | 6 | 0.543425 |
3ly2 | 2.6 | 2,010 | Z72 | A | 1000 | ic50 | = | 5 | nM | -8.30103 | BindingDB | IC50=5nM | Q07343 | cAMP-specific 3',5'-cyclic phosphodiesterase 4B | COc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)oc2c1OC1CCCC1 | 421.28 | 5.5684 | 73.59 | 5 | 28 | 1 | 6 | 0.543425 |
3ly2 | 2.6 | 2,010 | Z72 | E | 1000 | ic50 | = | 5 | nM | -8.30103 | BindingDB | IC50=5nM | Q07343,Q07343 | cAMP-specific 3',5'-cyclic phosphodiesterase 4B,cAMP-specific 3',5'-cyclic phosphodiesterase 4B | COc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)oc2c1OC1CCCC1 | 421.28 | 5.5684 | 73.59 | 5 | 28 | 1 | 6 | 0.543425 |
3lz3 | 1.03 | 2,010 | 388 | A | 600 | ic50 | = | 400 | nM | -6.39794 | BindingDB | IC50=4.0e+2nM | P15121 | Aldose reductase | O=C([O-])COc1cc(Cl)ccc1C(=O)NCc1ccc(Br)cc1F | 415.622 | 2.3003 | 78.46 | 6 | 24 | 1 | 4 | 0.785179 |
3lz5 | 0.95 | 2,010 | LDT | A | 600 | kd | = | 0.827 | uM | -6.082494 | MOAD | Kd=0.827uM | 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 |
3lzb | 2.7 | 2,011 | ITI | C | 1 | ki | = | 32 | nM | -7.49485 | BindingDB | Ki=32nM | P00533,P00533 | Epidermal growth factor receptor,Epidermal growth factor receptor | O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1 | 587.709 | 6.2812 | 96.68 | 8 | 43 | 2 | 9 | 0.21634 |
3lzb | 2.7 | 2,011 | ITI | D | 1 | ki | = | 32 | nM | -7.49485 | BindingDB | Ki=32nM | P00533 | Epidermal growth factor receptor | O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1 | 587.709 | 6.2812 | 96.68 | 8 | 43 | 2 | 9 | 0.21634 |
3lzb | 2.7 | 2,011 | ITI | B | 1 | ki | = | 32 | nM | -7.49485 | BindingDB | Ki=32nM | P00533 | Epidermal growth factor receptor | O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1 | 587.709 | 6.2812 | 96.68 | 8 | 43 | 2 | 9 | 0.21634 |
3lzb | 2.7 | 2,011 | ITI | A | 1 | ki | = | 32 | nM | -7.49485 | BindingDB | Ki=32nM | P00533,P00533 | Epidermal growth factor receptor,Epidermal growth factor receptor | O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1 | 587.709 | 6.2812 | 96.68 | 8 | 43 | 2 | 9 | 0.21634 |
3lzs | 1.95 | 2,010 | 017 | A | 200 | kd | = | 0.0109 | nM | -10.962574 | MOAD | Kd=0.0109nM | P24740,P24740 | HIV-1 protease,HIV-1 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 |
3lzu | 1.76 | 2,010 | 017 | A | 200 | kd | = | 0.087 | nM | -10.060481 | MOAD | Kd=0.087nM | P24740,P24740 | HIV-1 protease,HIV-1 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 |
3lzv | 2.15 | 2,010 | 017 | A | 200 | kd | = | 0.026 | nM | -10.585027 | MOAD | Kd=0.026nM | P03369,P03369 | HIV-1 Protease,HIV-1 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 |
3lzw | 1.8 | 2,010 | NAP | A | 2000 | kd | = | 14 | uM | -4.853872 | MOAD | Kd=14.0uM | O05268 | Ferredoxin--NADP reductase 2 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 | 740.385 | -5.4269 | 376.11 | 13 | 48 | 5 | 22 | 0.080579 |
3lzx | 1.9 | 2,010 | NAP | A | 2000 | kd | = | 14 | uM | -4.853872 | MOAD | Kd=14.0uM | O05268 | Ferredoxin--NADP reductase 2 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 | 740.385 | -5.4269 | 376.11 | 13 | 48 | 5 | 22 | 0.080579 |
3lzx | 1.9 | 2,010 | NAP | B | 2001 | kd | = | 14 | uM | -4.853872 | MOAD | Kd=14.0uM | O05268,O05268 | Ferredoxin--NADP reductase 2,Ferredoxin--NADP reductase 2 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 | 740.385 | -5.4269 | 376.11 | 13 | 48 | 5 | 22 | 0.080579 |
3m08 | 2.014 | 2,010 | RAR | A | 200 | ki | = | 2.8 | nM | -8.552842 | MOAD | Ki=2.8nM | P0A017 | Dihydrofolate reductase | CCC[C@H]1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | 486.576 | 3.9797 | 128.95 | 8 | 36 | 2 | 8 | 0.460805 |
3m09 | 2.009 | 2,010 | RAR | A | 200 | ki | = | 0.9 | nM | -9.045757 | MOAD | Ki=0.9nM | P0A017 | Dihydrofolate reductase | CCC[C@H]1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | 486.576 | 3.9797 | 128.95 | 8 | 36 | 2 | 8 | 0.460805 |
3m0i | 1.07 | 2,011 | ZST | A | 600 | kd | = | 1.85 | uM | -5.732828 | MOAD | Kd=1.85uM | P15121 | Aldose Reductase | O=C([O-])Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12 | 418.376 | 2.3657 | 87.91 | 4 | 29 | 0 | 7 | 0.50784 |
3m11 | 2.75 | 2,011 | AKI | A | 1 | ic50 | = | 43 | nM | -7.366532 | BindingDB | IC50=43nM | O14965 | Serine/threonine-protein kinase 6 | O=C(Nc1ccccc1)Nc1ccc(CCNc2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c23)cc1 | 525.612 | 7.8554 | 92.08 | 8 | 40 | 3 | 5 | 0.188138 |
3m1k | 1.35 | 2,010 | BEW | A | 502 | ki | = | 4.1 | uM | -5.387216 | MOAD | Ki=4.1uM | P00918 | Carbonic anhydrase 2 | [O-][n+]1ccccc1[S-] | 126.16 | 0.2258 | 26.94 | 0 | 8 | 0 | 2 | 0.282396 |
3m2w | 2.41 | 2,010 | L8I | A | 1 | ic50 | < | 0.003 | uM | -8.522879 | MOAD | ic50<0.003uM | P49137 | MAP kinase-activated protein kinase 2 | C[N@H+]1C[C@@]2(CNC(=O)c3c4c([nH]c32)-c2cc(-c3ccccc3F)ncc2CC4)C1 | 389.454 | 1.4909 | 62.22 | 1 | 29 | 3 | 2 | 0.59065 |
3m2y | 1.17 | 2,011 | BE0 | A | 503 | ki | = | 148 | nM | -6.829738 | BindingDB | Ki=148nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)N1CCCCC1 | 164.23 | -0.3242 | 63.4 | 1 | 10 | 1 | 2 | 0.576772 |
3m2z | 1.7 | 2,011 | CO3 | A | 502 | ki | = | 73,000,000 | nM | -1.136677 | BindingDB | Ki=73000000nM | P00918 | Carbonic anhydrase 2 | O=C([O-])[O-] | 60.008 | -2.447 | 63.19 | 0 | 4 | 0 | 3 | 0.311555 |
3m35 | 2.2 | 2,010 | M35 | A | 301 | ki | = | 60 | nM | -7.221849 | BindingDB | Ki=60nM | P00760 | Cationic trypsin | CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(C[NH3+])c2)c(F)c1 | 533.527 | 4.0949 | 108.7 | 6 | 37 | 2 | 5 | 0.364036 |
3m36 | 2.15 | 2,010 | M35 | A | 301 | ki | = | 0.15 | nM | -9.823909 | BindingDB | Ki=0.15nM,IC50=2.4nM | P00742,P00742 | Coagulation factor X,Coagulation factor X | CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(C[NH3+])c2)c(F)c1 | 533.527 | 4.0949 | 108.7 | 6 | 37 | 2 | 5 | 0.364036 |
3m37 | 1.9 | 2,010 | M37 | A | 301 | ki | = | 0.91 | nM | -9.040959 | BindingDB | Ki=0.910nM | P00742,P00742 | Coagulation factor X,Coagulation factor X | NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccccc2C[NH3+])c(F)c1 | 534.515 | 3.3388 | 134.72 | 6 | 37 | 3 | 5 | 0.32718 |
3m3x | 1.68 | 2,010 | JS7 | A | 264 | kd | = | 0.15 | uM | -6.823909 | MOAD | Kd=0.15uM | P00918 | Carbonic anhydrase 2 | COc1ncnc(NCCc2ccc(S(N)(=O)=O)cc2)c1[N+](=O)[O-] | 353.36 | 0.6954 | 150.34 | 7 | 24 | 2 | 8 | 0.544989 |
3m3z | 2.1 | 2,011 | 3F5 | A | 401 | kd | = | 12.36 | uM | -4.907982 | MOAD | Kd=12.36uM | P11142 | Heat shock cognate 71 kDa protein | CNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COCC(N)=O)[C@@H](O)[C@H]1O | 353.339 | -2.4287 | 183.66 | 6 | 25 | 5 | 11 | 0.373947 |
3m40 | 1.6 | 2,010 | J45 | A | 263 | kd | = | 0.17 | uM | -6.769551 | MOAD | Kd=0.17uM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(Nc2ncnc(Cl)c2[N+](=O)[O-])cc1 | 329.725 | 1.4292 | 141.11 | 4 | 21 | 2 | 7 | 0.490511 |
3m42 | 2.68 | 2,011 | HGF | A | 365 | ic50 | = | 700 | nM | -6.154902 | BindingDB | IC50=700nM | P49137 | MAP kinase-activated protein kinase 2 | COCCOc1cncc(-c2cc3c(ccc4c5c([nH]c43)CCNC5=O)cn2)c1 | 388.427 | 3.0892 | 89.13 | 5 | 29 | 2 | 5 | 0.51304 |
3m4h | 0.94 | 2,010 | 388 | A | 600 | kd | = | 1.01 | uM | -5.995679 | MOAD | Kd=1.01uM | P15121 | Aldose reductase | O=C([O-])COc1cc(Cl)ccc1C(=O)NCc1ccc(Br)cc1F | 415.622 | 2.3003 | 78.46 | 6 | 24 | 1 | 4 | 0.785179 |
3m54 | 1.6 | 2,010 | SAH | A | 800 | ic50 | = | 30,000 | nM | -4.522879 | BindingDB | IC50=30000nM | Q8WTS6,Q12962 | Histone-lysine N-methyltransferase SETD7,TAF10 peptide | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O | 384.418 | -3.4886 | 187.08 | 7 | 26 | 4 | 11 | 0.348875 |
3m5e | 1.7 | 2,010 | JDR | A | 264 | kd | = | 0.043 | uM | -7.366532 | MOAD | Kd=0.043uM | P00918 | Carbonic anhydrase 2 | CSc1nc(Cl)c(C=O)c(NCc2ccc(S(N)(=O)=O)cc2)n1 | 372.859 | 1.9239 | 115.04 | 6 | 23 | 2 | 7 | 0.344207 |
3m5s | 1.4 | 2,011 | CO3 | A | 501 | ki | = | 73,000,000 | nM | -1.136677 | BindingDB | Ki=73000000nM | P00918 | Carbonic anhydrase 2 | O=C([O-])[O-] | 60.008 | -2.447 | 63.19 | 0 | 4 | 0 | 3 | 0.311555 |
3m5t | 1.95 | 2,011 | CO3 | A | 502 | ki | = | 73,000,000 | nM | -1.136677 | BindingDB | Ki=73000000nM | P00918 | Carbonic anhydrase 2 | O=C([O-])[O-] | 60.008 | -2.447 | 63.19 | 0 | 4 | 0 | 3 | 0.311555 |
3m64 | 1.3 | 2,011 | 393 | A | 600 | kd | = | 1.51 | uM | -5.821023 | MOAD | Kd=1.51uM | P15121 | Aldose reductase | O=C([O-])COc1cc(Cl)ccc1C(=O)NCc1cccc([N+](=O)[O-])c1 | 363.733 | 1.3069 | 121.6 | 7 | 25 | 1 | 6 | 0.584232 |
3m67 | 1.8 | 2,010 | E36 | A | 262 | kd | = | 0.18 | uM | -6.744727 | MOAD | Kd=0.18uM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1cc(C(=O)CSc2nc3cc4c(cc3[nH]2)OCCO4)ccc1Cl | 439.902 | 2.6099 | 124.37 | 5 | 28 | 2 | 7 | 0.462034 |
3m6f | 1.85 | 2,010 | BJZ | A | 1 | ic50 | = | 60 | nM | -7.221849 | BindingDB | IC50=60nM | P20701 | Integrin alpha-L | CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1ccc(C(=O)[O-])cn1)C[C@H]2c1ccc(C#N)cc1 | 535.367 | 3.06478 | 120.67 | 4 | 37 | 0 | 7 | 0.471167 |
3m6p | 2.0 | 2,011 | BB2 | B | 194 | ki | = | 0.9 | nM | -9.045757 | MOAD | Ki=0.9nM | Q9FUZ2,Q9FUZ2 | Peptide deformylase 1B,Peptide deformylase 1B | CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C | 385.505 | 1.2025 | 118.97 | 11 | 27 | 4 | 5 | 0.242064 |
3m6p | 2.0 | 2,011 | BB2 | A | 194 | ki | = | 0.9 | nM | -9.045757 | MOAD | Ki=0.9nM | Q9FUZ2,Q9FUZ2 | Peptide deformylase 1B,Peptide deformylase 1B | CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C | 385.505 | 1.2025 | 118.97 | 11 | 27 | 4 | 5 | 0.242064 |
3m6q | 2.4 | 2,011 | BB2 | A | 194 | kd | = | 48 | nM | -7.318759 | MOAD | Kd=48.0nM | Q9FUZ2 | Peptide deformylase 1B | CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C | 385.505 | 1.2025 | 118.97 | 11 | 27 | 4 | 5 | 0.242064 |
3m6r | 2.4 | 2,011 | BB2 | A | 194 | kd | = | 32 | nM | -7.49485 | MOAD | Kd=32.0nM | Q9FUZ2,Q9FUZ2 | Peptide deformylase 1B,Peptide deformylase 1B | CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C | 385.505 | 1.2025 | 118.97 | 11 | 27 | 4 | 5 | 0.242064 |
3m6r | 2.4 | 2,011 | BB2 | B | 194 | kd | = | 32 | nM | -7.49485 | MOAD | Kd=32.0nM | Q9FUZ2,Q9FUZ2,Q9FUZ2 | Peptide deformylase 1B,Peptide deformylase 1B,Peptide deformylase 1B | CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C | 385.505 | 1.2025 | 118.97 | 11 | 27 | 4 | 5 | 0.242064 |
3m6r | 2.4 | 2,011 | BB2 | C | 194 | kd | = | 32 | nM | -7.49485 | MOAD | Kd=32.0nM | Q9FUZ2 | Peptide deformylase 1B | CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C | 385.505 | 1.2025 | 118.97 | 11 | 27 | 4 | 5 | 0.242064 |
3m6r | 2.4 | 2,011 | BB2 | D | 194 | kd | = | 32 | nM | -7.49485 | MOAD | Kd=32.0nM | Q9FUZ2 | Peptide deformylase 1B | CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C | 385.505 | 1.2025 | 118.97 | 11 | 27 | 4 | 5 | 0.242064 |
3m7r | 1.8 | 2,010 | VDX | A | 425 | kd | = | 0.065 | nM | -10.187087 | BindingDB | EC50=10nM,IC50=1.1nM,Kd=0.065nM | P11473 | Vitamin D3 receptor | C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O | 416.646 | 5.7047 | 60.69 | 6 | 30 | 3 | 3 | 0.519992 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.