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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3k5f | 2.25 | 2,010 | AYH | C | 387 | ic50 | = | 3.7 | uM | -5.431798 | MOAD | ic50=3.7uM | P56817 | Beta-secretase 1 | CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC[C@H](C(C)(C)NC(C)=O)C1 | 501.712 | 3.7384 | 107.53 | 13 | 36 | 4 | 4 | 0.308923 |
3k5f | 2.25 | 2,010 | AYH | B | 387 | ic50 | = | 3.7 | uM | -5.431798 | MOAD | ic50=3.7uM | P56817,P56817 | Beta-secretase 1,Beta-secretase 1 | CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC[C@H](C(C)(C)NC(C)=O)C1 | 501.712 | 3.7384 | 107.53 | 13 | 36 | 4 | 4 | 0.308923 |
3k5f | 2.25 | 2,010 | AYH | A | 387 | ic50 | = | 3.7 | uM | -5.431798 | MOAD | ic50=3.7uM | P56817,P56817 | Beta-secretase 1,Beta-secretase 1 | CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC[C@H](C(C)(C)NC(C)=O)C1 | 501.712 | 3.7384 | 107.53 | 13 | 36 | 4 | 4 | 0.308923 |
3k5g | 2.0 | 2,010 | BJC | A | 387 | ic50 | = | 0.0025 | uM | -8.60206 | MOAD | ic50=0.0025uM | P56817,P56817 | Beta-secretase 1,Beta-secretase 1 | CC(C)c1cccc(C[NH2+]C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@H](C(C)(C)N3CCCCC3=O)C2)c1 | 562.819 | 4.5593 | 86.25 | 12 | 41 | 3 | 3 | 0.354598 |
3k5g | 2.0 | 2,010 | BJC | C | 387 | ic50 | = | 0.0025 | uM | -8.60206 | MOAD | ic50=0.0025uM | P56817 | Beta-secretase 1 | CC(C)c1cccc(C[NH2+]C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@H](C(C)(C)N3CCCCC3=O)C2)c1 | 562.819 | 4.5593 | 86.25 | 12 | 41 | 3 | 3 | 0.354598 |
3k5g | 2.0 | 2,010 | BJC | B | 387 | ic50 | = | 0.0025 | uM | -8.60206 | MOAD | ic50=0.0025uM | P56817 | Beta-secretase 1 | CC(C)c1cccc(C[NH2+]C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@H](C(C)(C)N3CCCCC3=O)C2)c1 | 562.819 | 4.5593 | 86.25 | 12 | 41 | 3 | 3 | 0.354598 |
3k5k | 1.7 | 2,009 | DXQ | A | 2000 | kd | = | 23 | nM | -7.638272 | MOAD | Kd=23.0nM | Q96KQ7 | Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 | COc1cc2c(N[C@H]3CC[N@H+](C)CC3)nc(N3CCC[N@H+](C)CC3)nc2cc1OCCC[NH+](C)C | 488.701 | -1.6344 | 72.83 | 9 | 35 | 4 | 6 | 0.317822 |
3k5k | 1.7 | 2,009 | DXQ | B | 2001 | kd | = | 23 | nM | -7.638272 | MOAD | Kd=23.0nM | Q96KQ7 | Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 | COc1cc2c(N[C@H]3CC[N@H+](C)CC3)nc(N3CCC[N@H+](C)CC3)nc2cc1OCCC[NH+](C)C | 488.701 | -1.6344 | 72.83 | 9 | 35 | 4 | 6 | 0.317822 |
3k5u | 2.35 | 2,010 | PFQ | A | 1001 | ic50 | = | 309 | nM | -6.510042 | MOAD | ic50=309.0nM | O14965 | Serine/threonine-protein kinase 6 | OCCNc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12 | 331.375 | 3.961 | 71.18 | 5 | 25 | 2 | 5 | 0.579035 |
3k5v | 1.74 | 2,010 | STI | A | 2 | ic50 | = | 10.8 | nM | -7.966576 | BindingDB | IC50=10.8nM | P00520 | Tyrosine-protein kinase ABL1 | Cc1ccc(NC(=O)c2ccc(C[NH+]3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 | 494.623 | 3.17322 | 87.48 | 7 | 37 | 3 | 6 | 0.365917 |
3k5v | 1.74 | 2,010 | STI | B | 2 | ic50 | = | 10.8 | nM | -7.966576 | BindingDB | IC50=10.8nM | P00520 | Tyrosine-protein kinase ABL1 | Cc1ccc(NC(=O)c2ccc(C[NH+]3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 | 494.623 | 3.17322 | 87.48 | 7 | 37 | 3 | 6 | 0.365917 |
3k5x | 1.4 | 2,010 | P8D | A | 401 | ki | = | 390 | nM | -6.408935 | MOAD | Ki=390.0nM | Q93J45 | Dipeptidase | C[C@H]([NH3+])[P@](=O)([O-])C[C@H](CC(=O)[O-])C(=O)[O-] | 237.148 | -4.2812 | 148.03 | 6 | 15 | 1 | 6 | 0.461887 |
3k7k | 1.9 | 2,010 | KCS | A | 301 | kd | ~ | 8.86 | nM | -8.052566 | MOAD | Kd~8.86nM | P00918 | Carbonic anhydrase 2 | S=C(S)S | 110.228 | 1.1309 | 0 | 0 | 4 | 2 | 1 | 0.348038 |
3k87 | 2.0 | 2,009 | FAD | A | 600 | kd | = | 1.8 | uM | -5.744727 | MOAD | Kd=1.8uM | O87008,O87008 | Chlorophenol-4-monooxygenase component 1,Chlorophenol-4-monooxygenase component 1 | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C | 783.541 | -3.68796 | 368.59 | 13 | 53 | 7 | 23 | 0.044623 |
3k87 | 2.0 | 2,009 | FAD | B | 500 | kd | = | 1.8 | uM | -5.744727 | MOAD | Kd=1.8uM | O87008,O87008 | Chlorophenol-4-monooxygenase component 1,Chlorophenol-4-monooxygenase component 1 | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C | 783.541 | -3.68796 | 368.59 | 13 | 53 | 7 | 23 | 0.044623 |
3k8o | 2.4 | 2,010 | 229 | Y | 9001 | kd | = | 0.0086 | nM | -11.065502 | BindingDB | Ki=780nM,Kd=0.0086nM | P00491,P00491 | Purine nucleoside phosphorylase,Purine nucleoside phosphorylase | O=c1[nH]cnc2c(C[NH2+][C@H](CO)[C@H](O)CO)c[nH]c12 | 269.281 | -2.9713 | 138.84 | 6 | 19 | 6 | 5 | 0.332242 |
3k8o | 2.4 | 2,010 | 229 | T | 9004 | kd | = | 0.0086 | nM | -11.065502 | BindingDB | Ki=780nM,Kd=0.0086nM | P00491,P00491 | Purine nucleoside phosphorylase,Purine nucleoside phosphorylase | O=c1[nH]cnc2c(C[NH2+][C@H](CO)[C@H](O)CO)c[nH]c12 | 269.281 | -2.9713 | 138.84 | 6 | 19 | 6 | 5 | 0.332242 |
3k8o | 2.4 | 2,010 | 229 | S | 9005 | kd | = | 0.0086 | nM | -11.065502 | BindingDB | Ki=780nM,Kd=0.0086nM | P00491,P00491 | Purine nucleoside phosphorylase,Purine nucleoside phosphorylase | O=c1[nH]cnc2c(C[NH2+][C@H](CO)[C@H](O)CO)c[nH]c12 | 269.281 | -2.9713 | 138.84 | 6 | 19 | 6 | 5 | 0.332242 |
3k8o | 2.4 | 2,010 | 229 | U | 9003 | kd | = | 0.0086 | nM | -11.065502 | BindingDB | Ki=780nM,Kd=0.0086nM | P00491,P00491 | Purine nucleoside phosphorylase,Purine nucleoside phosphorylase | O=c1[nH]cnc2c(C[NH2+][C@H](CO)[C@H](O)CO)c[nH]c12 | 269.281 | -2.9713 | 138.84 | 6 | 19 | 6 | 5 | 0.332242 |
3k8o | 2.4 | 2,010 | 229 | E | 9006 | kd | = | 0.0086 | nM | -11.065502 | BindingDB | Ki=780nM,Kd=0.0086nM | P00491,P00491 | Purine nucleoside phosphorylase,Purine nucleoside phosphorylase | O=c1[nH]cnc2c(C[NH2+][C@H](CO)[C@H](O)CO)c[nH]c12 | 269.281 | -2.9713 | 138.84 | 6 | 19 | 6 | 5 | 0.332242 |
3k8o | 2.4 | 2,010 | 229 | Q | 9002 | kd | = | 0.0086 | nM | -11.065502 | BindingDB | Ki=780nM,Kd=0.0086nM | P00491,P00491 | Purine nucleoside phosphorylase,Purine nucleoside phosphorylase | O=c1[nH]cnc2c(C[NH2+][C@H](CO)[C@H](O)CO)c[nH]c12 | 269.281 | -2.9713 | 138.84 | 6 | 19 | 6 | 5 | 0.332242 |
3k8q | 2.5 | 2,010 | 22A | A | 290 | ki | = | 0.11 | nM | -9.958607 | BindingDB | Ki=0.11nM | P00491 | Purine nucleoside phosphorylase | O=c1[nH]cnc2c(C[NH2+]C(CO)CO)c[nH]c12 | 239.255 | -2.3322 | 118.61 | 5 | 17 | 5 | 4 | 0.40177 |
3k97 | 1.95 | 2,010 | 4CD | A | 901 | ki | = | 10 | nM | -8 | MOAD | Ki=10.0nM | P07900 | Heat shock protein HSP 90-alpha | Cc1ccccc1[C@H]1CCCN1C(=O)c1cc(Cl)c(O)cc1O | 331.799 | 4.03692 | 60.77 | 2 | 23 | 2 | 3 | 0.87278 |
3k98 | 2.4 | 2,010 | 1RC | A | 901 | ki | < | 1 | nM | -9 | MOAD | Ki<1.0nM | P07900 | Heat shock protein HSP 90-alpha | CCNC(=O)[C@H]1c2ccccc2CN1C(=O)c1cc(Cl)c(O)cc1O | 360.797 | 2.5844 | 89.87 | 3 | 25 | 3 | 4 | 0.78438 |
3k98 | 2.4 | 2,010 | 1RC | B | 901 | ki | < | 1 | nM | -9 | MOAD | Ki<1.0nM | P07900 | Heat shock protein HSP 90-alpha | CCNC(=O)[C@H]1c2ccccc2CN1C(=O)c1cc(Cl)c(O)cc1O | 360.797 | 2.5844 | 89.87 | 3 | 25 | 3 | 4 | 0.78438 |
3k99 | 2.1 | 2,010 | PFT | A | 901 | ki | = | 60 | nM | -7.221849 | MOAD | Ki=60.0nM | P07900 | Heat shock protein HSP 90-alpha | O=C(c1ccc(O)cc1O)N1Cc2ccccc2C1 | 255.273 | 2.2538 | 60.77 | 1 | 19 | 2 | 3 | 0.821246 |
3k99 | 2.1 | 2,010 | PFT | B | 901 | ki | = | 60 | nM | -7.221849 | MOAD | Ki=60.0nM | P07900 | Heat shock protein HSP 90-alpha | O=C(c1ccc(O)cc1O)N1Cc2ccccc2C1 | 255.273 | 2.2538 | 60.77 | 1 | 19 | 2 | 3 | 0.821246 |
3k99 | 2.1 | 2,010 | PFT | C | 901 | ki | = | 60 | nM | -7.221849 | MOAD | Ki=60.0nM | P07900 | Heat shock protein HSP 90-alpha | O=C(c1ccc(O)cc1O)N1Cc2ccccc2C1 | 255.273 | 2.2538 | 60.77 | 1 | 19 | 2 | 3 | 0.821246 |
3k99 | 2.1 | 2,010 | PFT | D | 901 | ki | = | 60 | nM | -7.221849 | MOAD | Ki=60.0nM | P07900 | Heat shock protein HSP 90-alpha | O=C(c1ccc(O)cc1O)N1Cc2ccccc2C1 | 255.273 | 2.2538 | 60.77 | 1 | 19 | 2 | 3 | 0.821246 |
3k9x | 1.9 | 2,009 | MBM | B | 1 | ic50 | = | 4 | nM | -8.39794 | MOAD | ic50=4.0nM | P00742,P00742 | PROTEIN (Coagulation factor X),PROTEIN (Coagulation factor X) | Cc1cc2cc(/[NH+]=C(/NC(=O)c3cccnc3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1 | 517.61 | 1.22742 | 121.75 | 5 | 38 | 3 | 5 | 0.345796 |
3k9x | 1.9 | 2,009 | MBM | D | 2 | ic50 | = | 4 | nM | -8.39794 | MOAD | ic50=4.0nM | P00742,P00742,P00742,P00742 | PROTEIN (Coagulation factor X),PROTEIN (Coagulation factor X),PROTEIN (Coagulation factor X),PROTEIN (Coagulation factor X) | Cc1cc2cc(/[NH+]=C(/NC(=O)c3cccnc3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1 | 517.61 | 1.22742 | 121.75 | 5 | 38 | 3 | 5 | 0.345796 |
3kab | 2.19 | 2,009 | 4BL | A | 166 | ic50 | = | 630 | uM | -3.200659 | MOAD | ic50=630.0uM | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | Cc1ccc2cc(C(=O)[O-])[nH]c2c1 | 174.179 | 0.83982 | 55.92 | 1 | 13 | 1 | 2 | 0.696015 |
3kac | 2.0 | 2,009 | 4BX | B | 1 | ic50 | = | 740 | uM | -3.130768 | MOAD | ic50=740.0uM | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | O=C([O-])CCc1nc2ccccc2[nH]1 | 189.194 | 0.2454 | 68.81 | 3 | 14 | 1 | 3 | 0.751766 |
3kac | 2.0 | 2,009 | 4BX | A | 1 | ic50 | = | 740 | uM | -3.130768 | MOAD | ic50=740.0uM | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | O=C([O-])CCc1nc2ccccc2[nH]1 | 189.194 | 0.2454 | 68.81 | 3 | 14 | 1 | 3 | 0.751766 |
3kad | 1.95 | 2,009 | 4C0 | A | 164 | ic50 | = | 7.5 | uM | -5.124939 | MOAD | ic50=7.5uM | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | O=C(CCc1ccccc1)N[C@H](Cc1nc2ccccc2[nH]1)C(=O)[O-] | 336.371 | 0.9729 | 97.91 | 7 | 25 | 2 | 4 | 0.671646 |
3kaf | 2.3 | 2,009 | 4D9 | A | 164 | ic50 | = | 0.83 | uM | -6.080922 | MOAD | ic50=0.83uM | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | O=C(N[C@H](Cc1nc2ccccc2[nH]1)C(=O)[O-])c1cc2ccccc2s1 | 364.406 | 1.8686 | 97.91 | 5 | 26 | 2 | 5 | 0.564755 |
3kag | 1.9 | 2,009 | 4D7 | A | 164 | ic50 | = | 6.6 | uM | -5.180456 | MOAD | ic50=6.6uM | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | Cc1occc1C(=O)N[C@H](Cc1nc2ccccc2[nH]1)C(=O)[O-] | 312.305 | 0.55532 | 111.05 | 5 | 23 | 2 | 5 | 0.714641 |
3kah | 2.3 | 2,009 | 4DH | A | 165 | ic50 | = | 0.26 | uM | -6.585027 | MOAD | ic50=0.26uM | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | Cn1nc(-c2ccccc2)cc1C(=O)N[C@H](Cc1nc2ccccc2[nH]1)C(=O)[O-] | 388.407 | 1.0544 | 115.73 | 6 | 29 | 2 | 6 | 0.512288 |
3kai | 1.9 | 2,009 | 4FI | A | 165 | ic50 | = | 3.9 | uM | -5.408935 | MOAD | ic50=3.9uM | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | Cn1nc(-c2ccccc2)cc1C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)[O-] | 398.442 | 2.3313 | 87.05 | 6 | 30 | 1 | 5 | 0.540059 |
3kap | 2.05 | 2,009 | FMN | A | 150 | kd | = | 0.1 | nM | -10 | MOAD | Kd=0.1nM | P80312 | Flavodoxin | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c2cc1C | 454.332 | -2.87056 | 213.75 | 7 | 31 | 4 | 12 | 0.210194 |
3kb7 | 2.5 | 2,010 | 071 | A | 1 | ic50 | = | 0.007 | uM | -8.154902 | MOAD | ic50=0.007uM | P53350 | Serine/threonine-protein kinase PLK1 | COc1ccc(N2CC[NH+](C)CC2)cc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2 | 449.539 | 0.1615 | 115.63 | 5 | 33 | 3 | 8 | 0.508269 |
3kba | 2.0 | 2,009 | WOW | A | 1 | ic50 | = | 16 | nM | -7.79588 | MOAD | ic50=16.0nM | P06401 | Progesterone receptor | Cc1ccccc1CN(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(S(C)(=O)=O)C1 | 403.935 | 3.5606 | 64.41 | 5 | 27 | 0 | 4 | 0.765162 |
3kba | 2.0 | 2,009 | WOW | B | 2 | ic50 | = | 16 | nM | -7.79588 | MOAD | ic50=16.0nM | P06401 | Progesterone receptor | Cc1ccccc1CN(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(S(C)(=O)=O)C1 | 403.935 | 3.5606 | 64.41 | 5 | 27 | 0 | 4 | 0.765162 |
3kbz | 2.45 | 2,010 | 2T4 | D | 401 | ic50 | = | 124 | nM | -6.906578 | MOAD | ic50=124.0nM | P09467,P09467 | Fructose-1,6-bisphosphatase 1,Fructose-1,6-bisphosphatase 1 | Nc1nc2c(s1)Cc1cccc(OCP(=O)([O-])[O-])c1-2 | 296.244 | 0.5465 | 111.33 | 3 | 19 | 1 | 7 | 0.706232 |
3kbz | 2.45 | 2,010 | 2T4 | C | 401 | ic50 | = | 124 | nM | -6.906578 | MOAD | ic50=124.0nM | P09467,P09467 | Fructose-1,6-bisphosphatase 1,Fructose-1,6-bisphosphatase 1 | Nc1nc2c(s1)Cc1cccc(OCP(=O)([O-])[O-])c1-2 | 296.244 | 0.5465 | 111.33 | 3 | 19 | 1 | 7 | 0.706232 |
3kbz | 2.45 | 2,010 | 2T4 | B | 401 | ic50 | = | 124 | nM | -6.906578 | MOAD | ic50=124.0nM | P09467,P09467 | Fructose-1,6-bisphosphatase 1,Fructose-1,6-bisphosphatase 1 | Nc1nc2c(s1)Cc1cccc(OCP(=O)([O-])[O-])c1-2 | 296.244 | 0.5465 | 111.33 | 3 | 19 | 1 | 7 | 0.706232 |
3kbz | 2.45 | 2,010 | 2T4 | A | 401 | ic50 | = | 124 | nM | -6.906578 | MOAD | ic50=124.0nM | P09467,P09467 | Fructose-1,6-bisphosphatase 1,Fructose-1,6-bisphosphatase 1 | Nc1nc2c(s1)Cc1cccc(OCP(=O)([O-])[O-])c1-2 | 296.244 | 0.5465 | 111.33 | 3 | 19 | 1 | 7 | 0.706232 |
3kc0 | 2.8 | 2,010 | 2T5 | A | 401 | ic50 | = | 12 | nM | -7.920819 | BindingDB | IC50=12nM | P09467,P09467 | Fructose-1,6-bisphosphatase 1,Fructose-1,6-bisphosphatase 1 | O=P([O-])([O-])COc1cccc2c1-c1ncsc1C2 | 281.229 | 0.9643 | 85.31 | 3 | 18 | 0 | 6 | 0.667512 |
3kc0 | 2.8 | 2,010 | 2T5 | B | 401 | ic50 | = | 12 | nM | -7.920819 | BindingDB | IC50=12nM | P09467,P09467 | Fructose-1,6-bisphosphatase 1,Fructose-1,6-bisphosphatase 1 | O=P([O-])([O-])COc1cccc2c1-c1ncsc1C2 | 281.229 | 0.9643 | 85.31 | 3 | 18 | 0 | 6 | 0.667512 |
3kc0 | 2.8 | 2,010 | 2T5 | C | 401 | ic50 | = | 12 | nM | -7.920819 | BindingDB | IC50=12nM | P09467,P09467 | Fructose-1,6-bisphosphatase 1,Fructose-1,6-bisphosphatase 1 | O=P([O-])([O-])COc1cccc2c1-c1ncsc1C2 | 281.229 | 0.9643 | 85.31 | 3 | 18 | 0 | 6 | 0.667512 |
3kc0 | 2.8 | 2,010 | 2T5 | D | 401 | ic50 | = | 12 | nM | -7.920819 | BindingDB | IC50=12nM | P09467,P09467 | Fructose-1,6-bisphosphatase 1,Fructose-1,6-bisphosphatase 1 | O=P([O-])([O-])COc1cccc2c1-c1ncsc1C2 | 281.229 | 0.9643 | 85.31 | 3 | 18 | 0 | 6 | 0.667512 |
3kc1 | 2.25 | 2,010 | 2T6 | A | 401 | ic50 | = | 1 | nM | -9 | MOAD | ic50=1.0nM | P09467,P09467 | Fructose-1,6-bisphosphatase 1,Fructose-1,6-bisphosphatase 1 | NC(=O)c1ccc(OCP(=O)([O-])[O-])c2c1Cc1scnc1-2 | 324.254 | 0.0632 | 128.4 | 4 | 21 | 1 | 7 | 0.67586 |
3kc1 | 2.25 | 2,010 | 2T6 | B | 401 | ic50 | = | 1 | nM | -9 | MOAD | ic50=1.0nM | P09467,P09467 | Fructose-1,6-bisphosphatase 1,Fructose-1,6-bisphosphatase 1 | NC(=O)c1ccc(OCP(=O)([O-])[O-])c2c1Cc1scnc1-2 | 324.254 | 0.0632 | 128.4 | 4 | 21 | 1 | 7 | 0.67586 |
3kc1 | 2.25 | 2,010 | 2T6 | C | 401 | ic50 | = | 1 | nM | -9 | MOAD | ic50=1.0nM | P09467,P09467 | Fructose-1,6-bisphosphatase 1,Fructose-1,6-bisphosphatase 1 | NC(=O)c1ccc(OCP(=O)([O-])[O-])c2c1Cc1scnc1-2 | 324.254 | 0.0632 | 128.4 | 4 | 21 | 1 | 7 | 0.67586 |
3kc1 | 2.25 | 2,010 | 2T6 | D | 401 | ic50 | = | 1 | nM | -9 | MOAD | ic50=1.0nM | P09467,P09467 | Fructose-1,6-bisphosphatase 1,Fructose-1,6-bisphosphatase 1 | NC(=O)c1ccc(OCP(=O)([O-])[O-])c2c1Cc1scnc1-2 | 324.254 | 0.0632 | 128.4 | 4 | 21 | 1 | 7 | 0.67586 |
3kc3 | 2.9 | 2,010 | MK2 | E | 500 | ic50 | = | 1,300 | nM | -5.886057 | BindingDB | IC50=1300nM | P49137 | MAP kinase-activated protein kinase 2 | Nc1nccc(Nc2cc(-c3cc4ccccc4o3)c3[nH]ncc3c2)n1 | 342.362 | 4.0919 | 105.65 | 3 | 26 | 3 | 6 | 0.455845 |
3kc3 | 2.9 | 2,010 | MK2 | L | 500 | ic50 | = | 1,300 | nM | -5.886057 | BindingDB | IC50=1300nM | P49137 | MAP kinase-activated protein kinase 2 | Nc1nccc(Nc2cc(-c3cc4ccccc4o3)c3[nH]ncc3c2)n1 | 342.362 | 4.0919 | 105.65 | 3 | 26 | 3 | 6 | 0.455845 |
3kc3 | 2.9 | 2,010 | MK2 | K | 500 | ic50 | = | 1,300 | nM | -5.886057 | BindingDB | IC50=1300nM | P49137 | MAP kinase-activated protein kinase 2 | Nc1nccc(Nc2cc(-c3cc4ccccc4o3)c3[nH]ncc3c2)n1 | 342.362 | 4.0919 | 105.65 | 3 | 26 | 3 | 6 | 0.455845 |
3kc3 | 2.9 | 2,010 | MK2 | J | 500 | ic50 | = | 1,300 | nM | -5.886057 | BindingDB | IC50=1300nM | P49137 | MAP kinase-activated protein kinase 2 | Nc1nccc(Nc2cc(-c3cc4ccccc4o3)c3[nH]ncc3c2)n1 | 342.362 | 4.0919 | 105.65 | 3 | 26 | 3 | 6 | 0.455845 |
3kc3 | 2.9 | 2,010 | MK2 | I | 500 | ic50 | = | 1,300 | nM | -5.886057 | BindingDB | IC50=1300nM | P49137 | MAP kinase-activated protein kinase 2 | Nc1nccc(Nc2cc(-c3cc4ccccc4o3)c3[nH]ncc3c2)n1 | 342.362 | 4.0919 | 105.65 | 3 | 26 | 3 | 6 | 0.455845 |
3kc3 | 2.9 | 2,010 | MK2 | H | 500 | ic50 | = | 1,300 | nM | -5.886057 | BindingDB | IC50=1300nM | P49137 | MAP kinase-activated protein kinase 2 | Nc1nccc(Nc2cc(-c3cc4ccccc4o3)c3[nH]ncc3c2)n1 | 342.362 | 4.0919 | 105.65 | 3 | 26 | 3 | 6 | 0.455845 |
3kc3 | 2.9 | 2,010 | MK2 | F | 500 | ic50 | = | 1,300 | nM | -5.886057 | BindingDB | IC50=1300nM | P49137 | MAP kinase-activated protein kinase 2 | Nc1nccc(Nc2cc(-c3cc4ccccc4o3)c3[nH]ncc3c2)n1 | 342.362 | 4.0919 | 105.65 | 3 | 26 | 3 | 6 | 0.455845 |
3kc3 | 2.9 | 2,010 | MK2 | C | 500 | ic50 | = | 1,300 | nM | -5.886057 | BindingDB | IC50=1300nM | P49137 | MAP kinase-activated protein kinase 2 | Nc1nccc(Nc2cc(-c3cc4ccccc4o3)c3[nH]ncc3c2)n1 | 342.362 | 4.0919 | 105.65 | 3 | 26 | 3 | 6 | 0.455845 |
3kc3 | 2.9 | 2,010 | MK2 | D | 500 | ic50 | = | 1,300 | nM | -5.886057 | BindingDB | IC50=1300nM | P49137 | MAP kinase-activated protein kinase 2 | Nc1nccc(Nc2cc(-c3cc4ccccc4o3)c3[nH]ncc3c2)n1 | 342.362 | 4.0919 | 105.65 | 3 | 26 | 3 | 6 | 0.455845 |
3kc3 | 2.9 | 2,010 | MK2 | B | 500 | ic50 | = | 1,300 | nM | -5.886057 | BindingDB | IC50=1300nM | P49137 | MAP kinase-activated protein kinase 2 | Nc1nccc(Nc2cc(-c3cc4ccccc4o3)c3[nH]ncc3c2)n1 | 342.362 | 4.0919 | 105.65 | 3 | 26 | 3 | 6 | 0.455845 |
3kc3 | 2.9 | 2,010 | MK2 | A | 500 | ic50 | = | 1,300 | nM | -5.886057 | BindingDB | IC50=1300nM | P49137 | MAP kinase-activated protein kinase 2 | Nc1nccc(Nc2cc(-c3cc4ccccc4o3)c3[nH]ncc3c2)n1 | 342.362 | 4.0919 | 105.65 | 3 | 26 | 3 | 6 | 0.455845 |
3kcf | 2.8 | 2,009 | JZO | D | 4 | ki | = | 35 | nM | -7.455932 | BindingDB | IC50=3690nM,Ki=35nM | P36897 | TGF-beta receptor type-1 | COCc1cccc(-c2c(-c3ccc4nccnc4c3)n(C)n(C)c2=O)c1 | 360.417 | 3.1474 | 61.94 | 4 | 27 | 0 | 6 | 0.560863 |
3kcf | 2.8 | 2,009 | JZO | A | 1 | ki | = | 35 | nM | -7.455932 | BindingDB | IC50=3690nM,Ki=35nM | P36897 | TGF-beta receptor type-1 | COCc1cccc(-c2c(-c3ccc4nccnc4c3)n(C)n(C)c2=O)c1 | 360.417 | 3.1474 | 61.94 | 4 | 27 | 0 | 6 | 0.560863 |
3kcf | 2.8 | 2,009 | JZO | B | 2 | ki | = | 35 | nM | -7.455932 | BindingDB | IC50=3690nM,Ki=35nM | P36897 | TGF-beta receptor type-1 | COCc1cccc(-c2c(-c3ccc4nccnc4c3)n(C)n(C)c2=O)c1 | 360.417 | 3.1474 | 61.94 | 4 | 27 | 0 | 6 | 0.560863 |
3kcf | 2.8 | 2,009 | JZO | C | 3 | ki | = | 35 | nM | -7.455932 | BindingDB | IC50=3690nM,Ki=35nM | P36897 | TGF-beta receptor type-1 | COCc1cccc(-c2c(-c3ccc4nccnc4c3)n(C)n(C)c2=O)c1 | 360.417 | 3.1474 | 61.94 | 4 | 27 | 0 | 6 | 0.560863 |
3kcf | 2.8 | 2,009 | JZO | E | 5 | ki | = | 35 | nM | -7.455932 | BindingDB | IC50=3690nM,Ki=35nM | P36897 | TGF-beta receptor type-1 | COCc1cccc(-c2c(-c3ccc4nccnc4c3)n(C)n(C)c2=O)c1 | 360.417 | 3.1474 | 61.94 | 4 | 27 | 0 | 6 | 0.560863 |
3kck | 2.2 | 2,009 | 3KC | A | 1 | ki | = | 0.0008 | uM | -9.09691 | MOAD | Ki=0.0008uM | O60674 | Tyrosine-protein kinase JAK2 | Oc1ccc(C2=Nc3ccccc3-c3ccnc4[nH]cc2c34)c(Cl)c1 | 345.789 | 5.0714 | 61.27 | 1 | 25 | 2 | 3 | 0.445204 |
3kdb | 1.66 | 2,010 | 006 | B | 100 | kd | = | 0.14 | nM | -9.853872 | MOAD | Kd=0.14nM | P03367,P03367 | Protease,Protease | Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O | 631.795 | 3.22524 | 128.2 | 10 | 45 | 4 | 7 | 0.270665 |
3kdc | 2.2 | 2,010 | JZP | A | 100 | kd | = | 0.52 | nM | -9.283997 | MOAD | Kd=0.52nM | P03367,P03367 | Protease,Protease | CC1(C)SCN(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)COc2c(Cl)cccc2Cl)[C@@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O | 672.631 | 3.9152 | 128.2 | 10 | 45 | 4 | 7 | 0.257332 |
3kdd | 1.8 | 2,010 | JZQ | A | 100 | kd | = | 3.45 | nM | -8.462181 | MOAD | Kd=3.45nM | P03367,P03367 | Protease,Protease | CC1(C)SCN(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)COc2c(F)cccc2F)[C@@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O | 639.721 | 2.8866 | 128.2 | 10 | 45 | 4 | 7 | 0.268782 |
3kdm | 1.5 | 2,010 | TES | H | 226 | kd | = | 0.1 | uM | -7 | MOAD | Kd=0.1uM | null | null | C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O | 288.431 | 3.8792 | 37.3 | 0 | 21 | 1 | 2 | 0.73423 |
3kdm | 1.5 | 2,010 | TES | B | 226 | kd | = | 0.1 | uM | -7 | MOAD | Kd=0.1uM | null | null | C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O | 288.431 | 3.8792 | 37.3 | 0 | 21 | 1 | 2 | 0.73423 |
3kdt | 2.7 | 2,010 | 7HA | A | 501 | ic50 | = | 260 | nM | -6.585027 | BindingDB | EC50=10nM,IC50=260nM | Q07869 | Peroxisome proliferator-activated receptor alpha | COC(=O)N(CC(=O)[O-])Cc1cccc(OCc2nc(-c3ccc(Cl)cc3)oc2C)c1 | 443.863 | 3.20072 | 104.93 | 8 | 31 | 0 | 7 | 0.525963 |
3kdt | 2.7 | 2,010 | 7HA | B | 501 | ic50 | = | 260 | nM | -6.585027 | BindingDB | EC50=10nM,IC50=260nM | Q07869 | Peroxisome proliferator-activated receptor alpha | COC(=O)N(CC(=O)[O-])Cc1cccc(OCc2nc(-c3ccc(Cl)cc3)oc2C)c1 | 443.863 | 3.20072 | 104.93 | 8 | 31 | 0 | 7 | 0.525963 |
3kdu | 2.07 | 2,010 | NKS | A | 501 | ic50 | = | 347 | nM | -6.459671 | MOAD | ic50=347.0nM | Q07869 | Peroxisome proliferator-activated receptor alpha | Cc1ccc(OC(=O)N(CC(=O)[O-])Cc2cccc(OCc3nc(-c4ccc(Cl)cc4)oc3C)c2)cc1 | 519.961 | 4.94174 | 104.93 | 9 | 37 | 0 | 7 | 0.308121 |
3kdu | 2.07 | 2,010 | NKS | B | 501 | ic50 | = | 347 | nM | -6.459671 | MOAD | ic50=347.0nM | Q07869 | Peroxisome proliferator-activated receptor alpha | Cc1ccc(OC(=O)N(CC(=O)[O-])Cc2cccc(OCc3nc(-c4ccc(Cl)cc4)oc3C)c2)cc1 | 519.961 | 4.94174 | 104.93 | 9 | 37 | 0 | 7 | 0.308121 |
3kec | 2.05 | 2,010 | 3KE | A | 271 | ic50 | = | 58 | nM | -7.236572 | MOAD | ic50=58.0nM | P45452 | Collagenase 3 | COc1ccc(Cn2nnc(-c3cccc(C(=O)NCc4ccc(C(=O)[O-])cc4)c3)n2)cc1 | 442.455 | 1.6905 | 122.06 | 8 | 33 | 1 | 8 | 0.440566 |
3kec | 2.05 | 2,010 | 3KE | B | 2 | ic50 | = | 58 | nM | -7.236572 | MOAD | ic50=58.0nM | P45452 | Collagenase 3 | COc1ccc(Cn2nnc(-c3cccc(C(=O)NCc4ccc(C(=O)[O-])cc4)c3)n2)cc1 | 442.455 | 1.6905 | 122.06 | 8 | 33 | 1 | 8 | 0.440566 |
3ked | 2.3 | 2,010 | DAB | A | 880 | ic50 | = | 3.6 | mM | -2.443697 | MOAD | ic50=3.6mM | P04825 | Aminopeptidase N | [NH3+]CC[C@H]([NH3+])C(=O)[O-] | 119.144 | -4.0212 | 95.41 | 3 | 8 | 2 | 2 | 0.395532 |
3kej | 2.3 | 2,010 | 3EJ | A | 801 | ki | = | 75.9 | nM | -7.119758 | MOAD | Ki=75.9nM | P45452 | Collagenase 3 | O=C([O-])c1ccc(Cn2nnc(-c3ccnc(C(=O)NCc4cccc(F)c4)c3)n2)cc1 | 431.407 | 1.216 | 125.72 | 7 | 32 | 1 | 8 | 0.466193 |
3kej | 2.3 | 2,010 | 3EJ | B | 801 | ki | = | 75.9 | nM | -7.119758 | MOAD | Ki=75.9nM | P45452 | Collagenase 3 | O=C([O-])c1ccc(Cn2nnc(-c3ccnc(C(=O)NCc4cccc(F)c4)c3)n2)cc1 | 431.407 | 1.216 | 125.72 | 7 | 32 | 1 | 8 | 0.466193 |
3kek | 1.97 | 2,010 | 3EK | A | 801 | ki | = | 4.4 | nM | -8.356547 | MOAD | Ki=4.4nM | P45452 | Collagenase 3 | Cc1cc(-c2ncn(C[C@H]3CC[C@H](C(=O)[O-])CC3)n2)cc(C(=O)NCc2ccc(F)cc2)n1 | 450.494 | 2.27392 | 112.83 | 7 | 33 | 1 | 7 | 0.590926 |
3kek | 1.97 | 2,010 | 3EK | B | 801 | ki | = | 4.4 | nM | -8.356547 | MOAD | Ki=4.4nM | P45452 | Collagenase 3 | Cc1cc(-c2ncn(C[C@H]3CC[C@H](C(=O)[O-])CC3)n2)cc(C(=O)NCc2ccc(F)cc2)n1 | 450.494 | 2.27392 | 112.83 | 7 | 33 | 1 | 7 | 0.590926 |
3ken | 2.5 | 2,010 | ZZD | A | 370 | ki | = | 143.8 | nM | -6.842241 | BindingDB | IC50=1000nM,EC50=1720nM,Ki=143.8nM | P52732 | Kinesin-like protein KIF11 | [NH3+][C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)[O-] | 363.482 | 2.0721 | 67.77 | 7 | 26 | 1 | 3 | 0.653622 |
3kf4 | 1.9 | 2,009 | B90 | A | 1 | ic50 | < | 0.5 | nM | -9.30103 | MOAD | ic50<0.5nM | P00520 | Tyrosine-protein kinase ABL1 | Cc1ccc2[nH]ncc2c1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)ncnc21 | 443.451 | 4.63052 | 101.38 | 5 | 32 | 2 | 7 | 0.384205 |
3kf4 | 1.9 | 2,009 | B90 | B | 1 | ic50 | < | 0.5 | nM | -9.30103 | MOAD | ic50<0.5nM | P00520 | Tyrosine-protein kinase ABL1 | Cc1ccc2[nH]ncc2c1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)ncnc21 | 443.451 | 4.63052 | 101.38 | 5 | 32 | 2 | 7 | 0.384205 |
3kf7 | 2.0 | 2,009 | L9G | A | 401 | ic50 | = | 40 | nM | -7.39794 | MOAD | ic50=40.0nM | Q16539 | Mitogen-activated protein kinase 14 | Cc1ccc(C(N)=O)cc1-c1nnc2ccc(CCc3ccc(F)cc3F)cn12 | 392.409 | 3.86702 | 73.28 | 5 | 29 | 1 | 4 | 0.560402 |
3kfa | 1.22 | 2,009 | B91 | A | 1 | ic50 | = | 25 | nM | -7.60206 | MOAD | ic50=25.0nM | P00520,P00520 | Tyrosine-protein kinase ABL1,Tyrosine-protein kinase ABL1 | Cc1cn(-c2cc(NC(=O)c3ccc(C)c(/C=C/n4cnc5c(NC6CC6)ncnc54)c3)cc(C(F)(F)F)c2)cn1 | 558.568 | 6.10214 | 102.55 | 7 | 41 | 2 | 8 | 0.250251 |
3kfa | 1.22 | 2,009 | B91 | B | 1 | ic50 | = | 25 | nM | -7.60206 | MOAD | ic50=25.0nM | P00520 | Tyrosine-protein kinase ABL1 | Cc1cn(-c2cc(NC(=O)c3ccc(C)c(/C=C/n4cnc5c(NC6CC6)ncnc54)c3)cc(C(F)(F)F)c2)cn1 | 558.568 | 6.10214 | 102.55 | 7 | 41 | 2 | 8 | 0.250251 |
3kfc | 2.4 | 2,009 | 61X | A | 1 | ic50 | = | 2.8 | nM | -8.552842 | MOAD | ic50=2.8nM | P55055 | Oxysterols receptor LXR-beta | CS(=O)(=O)c1cccc(Oc2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1 | 443.446 | 6.1164 | 56.26 | 4 | 31 | 0 | 4 | 0.381533 |
3kfc | 2.4 | 2,009 | 61X | B | 1 | ic50 | = | 2.8 | nM | -8.552842 | MOAD | ic50=2.8nM | P55055 | Oxysterols receptor LXR-beta | CS(=O)(=O)c1cccc(Oc2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1 | 443.446 | 6.1164 | 56.26 | 4 | 31 | 0 | 4 | 0.381533 |
3kfc | 2.4 | 2,009 | 61X | D | 1 | ic50 | = | 2.8 | nM | -8.552842 | MOAD | ic50=2.8nM | P55055 | Oxysterols receptor LXR-beta | CS(=O)(=O)c1cccc(Oc2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1 | 443.446 | 6.1164 | 56.26 | 4 | 31 | 0 | 4 | 0.381533 |
3kfj | 2.02 | 2,010 | YEN | A | 1 | kd | = | 0.000003 | M | -5.477121 | MOAD | Ka=300000.0M^-1 | P62993 | Growth factor receptor-bound protein 2 | CNC(=O)C[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CC(N)=O)C(N)=O | 556.445 | -4.9507 | 286.03 | 16 | 38 | 5 | 11 | 0.120155 |
3kfm | 2.2 | 2,010 | KAI | A | 258 | ki | = | 3,570 | nM | -5.447332 | BindingDB | EC50=47000nM,Ki=3570nM | P19493 | Glutamate receptor 4 | C=C(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-] | 212.225 | -3.3696 | 96.87 | 4 | 15 | 1 | 4 | 0.49181 |
3kga | 2.55 | 2,010 | LX9 | A | 365 | ic50 | = | 61 | nM | -7.21467 | BindingDB | IC50=61nM | P49137 | MAP kinase-activated protein kinase 2 | Nc1nn(-c2cccc(-c3ccc4cc[nH]c4c3)c2)cc1-c1ccc2c(c1)CCNC2=O | 419.488 | 4.5557 | 88.73 | 3 | 32 | 3 | 4 | 0.400641 |
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