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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
5c5p | 1.75 | 2,015 | 0E0 | B | 1202 | ic50 | <= | 60 | nM | -7.221849 | BindingDB | IC50=<60nM,EC50=341nM | Q9H2K2,Q9H2K2,Q9H2K2 | Tankyrase-2,Tankyrase-2,Tankyrase-2 | CC(C)(CO)[C@H]1Cc2[nH]c(=O)c3ccccc3c2CO1 | 273.332 | 1.9879 | 62.32 | 2 | 20 | 2 | 3 | 0.879271 |
5c5q | 2.0 | 2,015 | G9W | A | 1202 | ic50 | <= | 60 | nM | -7.221849 | BindingDB | IC50=<60nM,EC50=2.0nM | Q9H2K2,Q9H2K2 | Tankyrase-2,Tankyrase-2 | Cc1cccc2c(=O)[nH]c3c(c12)CO[C@@H](C(C)C)C3 | 257.333 | 2.93382 | 42.09 | 1 | 19 | 1 | 2 | 0.853116 |
5c5q | 2.0 | 2,015 | G9W | B | 1202 | ic50 | <= | 60 | nM | -7.221849 | BindingDB | IC50=<60nM,EC50=2.0nM | Q9H2K2,Q9H2K2,Q9H2K2 | Tankyrase-2,Tankyrase-2,Tankyrase-2 | Cc1cccc2c(=O)[nH]c3c(c12)CO[C@@H](C(C)C)C3 | 257.333 | 2.93382 | 42.09 | 1 | 19 | 1 | 2 | 0.853116 |
5c5r | 1.55 | 2,015 | 0E1 | A | 1202 | ic50 | = | 1,700 | nM | -5.769551 | BindingDB | IC50=1700nM | Q9H2K2,Q9H2K2 | Tankyrase-2,Tankyrase-2 | CC(C)[C@H]1Cc2[nH]c(=O)c(C#N)cc2CO1 | 218.256 | 1.34388 | 65.88 | 1 | 16 | 1 | 3 | 0.773189 |
5c5r | 1.55 | 2,015 | 0E1 | B | 1202 | ic50 | = | 1,700 | nM | -5.769551 | BindingDB | IC50=1700nM | Q9H2K2,Q9H2K2 | Tankyrase-2,Tankyrase-2 | CC(C)[C@H]1Cc2[nH]c(=O)c(C#N)cc2CO1 | 218.256 | 1.34388 | 65.88 | 1 | 16 | 1 | 3 | 0.773189 |
5c5t | 1.598 | 2,015 | AKG | A | 301 | kd | = | 681 | uM | -3.166853 | MOAD | Kd=681.0uM | Q84406 | Prolyl 4-hydroxylase | O=C([O-])CCC(=O)C(=O)[O-] | 144.082 | -3.1645 | 97.33 | 4 | 10 | 0 | 5 | 0.387588 |
5c5t | 1.598 | 2,015 | AKG | B | 301 | kd | = | 681 | uM | -3.166853 | MOAD | Kd=681.0uM | Q84406 | Prolyl 4-hydroxylase | O=C([O-])CCC(=O)C(=O)[O-] | 144.082 | -3.1645 | 97.33 | 4 | 10 | 0 | 5 | 0.387588 |
5c6c | 2.05 | 2,016 | CMP | A | 304 | kd | = | 418 | nM | -6.378824 | MOAD | Kd=418.0nM | Q13237,Q13237 | cGMP-dependent protein kinase 2,cGMP-dependent protein kinase 2 | Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)([O-])O[C@H]2[C@H]1O | 328.201 | -1.4494 | 157.67 | 1 | 22 | 2 | 11 | 0.593077 |
5c6c | 2.05 | 2,016 | CMP | B | 304 | kd | = | 418 | nM | -6.378824 | MOAD | Kd=418.0nM | Q13237,Q13237 | cGMP-dependent protein kinase 2,cGMP-dependent protein kinase 2 | Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)([O-])O[C@H]2[C@H]1O | 328.201 | -1.4494 | 157.67 | 1 | 22 | 2 | 11 | 0.593077 |
5c79 | 1.6 | 2,015 | PBU | A | 800 | kd | = | 7 | uM | -5.154902 | MOAD | Kd=7.0uM | Q9QWY8,Q9QWY8 | Arf-GAP,Arf-GAP | CCCC(=O)OC[C@H](CO[P@@](=O)([O-])O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]1O)OC(=O)CCC | 629.314 | -4.5641 | 316.72 | 16 | 39 | 3 | 19 | 0.106803 |
5c79 | 1.6 | 2,015 | PBU | B | 502 | kd | = | 7 | uM | -5.154902 | MOAD | Kd=7.0uM | Q9QWY8,Q9QWY8 | Arf-GAP,Arf-GAP | CCCC(=O)OC[C@H](CO[P@@](=O)([O-])O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]1O)OC(=O)CCC | 629.314 | -4.5641 | 316.72 | 16 | 39 | 3 | 19 | 0.106803 |
5c7c | 2.32 | 2,015 | 4YC | A | 402 | ic50 | = | 5.5 | uM | -5.259637 | MOAD | ic50=5.5uM | P98170 | E3 ubiquitin-protein ligase XIAP | C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ccc(Cl)cc32)CC[NH2+]1 | 322.86 | 1.2317 | 40.16 | 2 | 22 | 1 | 2 | 0.889488 |
5c7d | 2.25 | 2,015 | 4YF | A | 402 | ic50 | = | 7.7 | uM | -5.113509 | MOAD | ic50=7.7uM | P98170 | E3 ubiquitin-protein ligase XIAP | C[C@@H]1CN(CC(=O)N2CCc3cnc(Cl)cc32)CC[NH2+]1 | 295.794 | -0.1084 | 53.05 | 2 | 20 | 1 | 3 | 0.774937 |
5c7n | 1.75 | 2,015 | BMF | A | 801 | kd | = | 0.27 | uM | -6.568636 | MOAD | Kd=0.27uM | P55201 | Peregrin | CCOC(=O)Nc1cc(-c2ccc(C)c(NS(C)(=O)=O)c2)nn2c(C)nnc12 | 404.452 | 2.34804 | 127.58 | 5 | 28 | 2 | 8 | 0.667879 |
5c83 | 2.33 | 2,015 | 4YN | A | 402 | ic50 | = | 0.16 | uM | -6.79588 | MOAD | ic50=0.16uM | P98170 | E3 ubiquitin-protein ligase XIAP | COC[C@H]1C[NH2+][C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(Cc3ccccc3)cc21 | 423.581 | 1.5791 | 62.28 | 6 | 31 | 1 | 4 | 0.766415 |
5c84 | 2.36 | 2,015 | 4YL | A | 402 | ic50 | = | 0.64 | uM | -6.19382 | MOAD | ic50=0.64uM | P98170 | E3 ubiquitin-protein ligase XIAP | COC[C@H]1C[NH2+][C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(Cl)cc21 | 367.901 | 0.6417 | 62.28 | 4 | 25 | 1 | 4 | 0.793322 |
5c85 | 1.7 | 2,016 | 4YO | A | 802 | kd | = | 105 | uM | -3.978811 | MOAD | Kd=105.0uM | P55201 | Peregrin | O=C1CNc2cc(Br)ccc2N1 | 227.061 | 1.8131 | 41.13 | 0 | 12 | 2 | 2 | 0.709141 |
5c87 | 1.55 | 2,016 | 4YS | A | 802 | kd | >= | 200,000 | nM | -3.69897 | BindingDB | Kd=>200000nM | P55201 | Peregrin | O=c1[nH]ccc2ccccc12 | 145.161 | 1.5281 | 32.86 | 0 | 11 | 1 | 1 | 0.598688 |
5c8n | 2.401 | 2,015 | 4YX | A | 1102 | ki | = | 28 | nM | -7.552842 | MOAD | Ki=28.0nM | P00533 | Epidermal growth factor receptor | COC1(CC[NH3+])CCN(c2nccc(Nc3cc4c(cn3)nc(C)n4C(C)C)n2)CC1 | 425.561 | 2.47162 | 108.63 | 7 | 31 | 2 | 8 | 0.598426 |
5c8w | 1.8 | 2,016 | PCG | A | 302 | kd | = | 43.8 | nM | -7.358526 | MOAD | Kd=43.8nM | Q13237,Q13237 | cGMP-dependent protein kinase 2,cGMP-dependent protein kinase 2 | Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1 | 344.2 | -2.1561 | 177.64 | 1 | 23 | 3 | 11 | 0.482666 |
5c8w | 1.8 | 2,016 | PCG | B | 303 | kd | = | 43.8 | nM | -7.358526 | MOAD | Kd=43.8nM | Q13237,Q13237 | cGMP-dependent protein kinase 2,cGMP-dependent protein kinase 2 | Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1 | 344.2 | -2.1561 | 177.64 | 1 | 23 | 3 | 11 | 0.482666 |
5c8w | 1.8 | 2,016 | PCG | C | 302 | kd | = | 43.8 | nM | -7.358526 | MOAD | Kd=43.8nM | Q13237,Q13237 | cGMP-dependent protein kinase 2,cGMP-dependent protein kinase 2 | Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1 | 344.2 | -2.1561 | 177.64 | 1 | 23 | 3 | 11 | 0.482666 |
5c8w | 1.8 | 2,016 | PCG | D | 302 | kd | = | 43.8 | nM | -7.358526 | MOAD | Kd=43.8nM | Q13237 | cGMP-dependent protein kinase 2 | Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1 | 344.2 | -2.1561 | 177.64 | 1 | 23 | 3 | 11 | 0.482666 |
5c8w | 1.8 | 2,016 | PCG | E | 302 | kd | = | 43.8 | nM | -7.358526 | MOAD | Kd=43.8nM | Q13237,Q13237 | cGMP-dependent protein kinase 2,cGMP-dependent protein kinase 2 | Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1 | 344.2 | -2.1561 | 177.64 | 1 | 23 | 3 | 11 | 0.482666 |
5c8w | 1.8 | 2,016 | PCG | F | 302 | kd | = | 43.8 | nM | -7.358526 | MOAD | Kd=43.8nM | Q13237 | cGMP-dependent protein kinase 2 | Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1 | 344.2 | -2.1561 | 177.64 | 1 | 23 | 3 | 11 | 0.482666 |
5c9c | 2.7 | 2,015 | 4Z5 | A | 900 | ic50 | = | 31 | nM | -7.508638 | BindingDB | IC50=31nM | P15056,P15056 | Serine/threonine-protein kinase B-raf,Serine/threonine-protein kinase B-raf | CNc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(C)nc2n1 | 424.524 | 5.04714 | 91.83 | 5 | 31 | 3 | 5 | 0.533209 |
5c9c | 2.7 | 2,015 | 4Z5 | B | 801 | ic50 | = | 31 | nM | -7.508638 | BindingDB | IC50=31nM | P15056,P15056 | Serine/threonine-protein kinase B-raf,Serine/threonine-protein kinase B-raf | CNc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(C)nc2n1 | 424.524 | 5.04714 | 91.83 | 5 | 31 | 3 | 5 | 0.533209 |
5c9z | 2.36 | 2,016 | 4Z2 | A | 702 | ic50 | <= | 100 | nM | -7 | BindingDB | IC50=<100nM | O14744 | Protein arginine N-methyltransferase 5 | O=C(NC[C@H](O)C[N@@H+]1CCc2ccccc2C1)c1ccnc(NC2CCC2)c1 | 381.5 | 0.7779 | 78.69 | 7 | 28 | 4 | 4 | 0.571579 |
5c9z | 2.36 | 2,016 | SFG | A | 701 | ic50 | = | 8,600 | nM | -5.065502 | BindingDB | IC50=8600nM | O14744 | Protein arginine N-methyltransferase 5 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H]([NH3+])CC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O | 382.401 | -4.8311 | 214.72 | 7 | 27 | 5 | 10 | 0.30973 |
5cae | 2.2 | 2,016 | SIN | B | 402 | ki | = | 50 | mM | -1.30103 | MOAD | Ki=50.0mM | O19069,P53590 | Succinyl-CoA ligase [ADP/GDP-forming] subunit alpha, mitochondrial,Succinyl-CoA ligase [GDP-forming] subunit beta, mitochondrial | O=C([O-])CCC(=O)[O-] | 116.072 | -2.7336 | 80.26 | 3 | 8 | 0 | 4 | 0.40049 |
5cal | 2.7 | 2,015 | 4Z8 | A | 1101 | ki | = | 390 | nM | -6.408935 | BindingDB | Ki=390nM | P00533 | Epidermal growth factor receptor | Cc1nc2cnc(Nc3ccnc(NCC(C)(C)C(N)=O)n3)cc2n1C(C)C | 382.472 | 2.77762 | 123.64 | 7 | 28 | 3 | 8 | 0.573778 |
5can | 2.8 | 2,015 | 4ZB | A | 1102 | ki | = | 681 | nM | -6.166853 | BindingDB | Ki=681nM | P00533 | Epidermal growth factor receptor | Cc1nc2cnc(Nc3ccnc(N4CC[C@@](C)(C(N)=O)C4)n3)cc2n1C(C)C | 394.483 | 2.55592 | 114.85 | 5 | 29 | 2 | 8 | 0.683172 |
5cao | 2.6 | 2,015 | 4ZG | A | 1101 | ki | = | 1,820 | nM | -5.739929 | BindingDB | Ki=1820nM | P00533 | Epidermal growth factor receptor | Cc1nc2cnc(Nc3ccnc(NCC(C)(C)S(C)(=O)=O)n3)cc2n1C(C)C | 417.539 | 3.08932 | 114.69 | 7 | 29 | 2 | 9 | 0.602593 |
5cap | 2.4 | 2,015 | 4ZH | A | 1103 | ki | = | 52 | nM | -7.283997 | MOAD | Ki=52.0nM | P00533 | Epidermal growth factor receptor | Cc1nc2cnc(Nc3ccnc(OCC(C)(C)S(C)(=O)=O)n3)cc2n1C(C)C | 418.523 | 3.05622 | 111.89 | 7 | 29 | 1 | 9 | 0.622959 |
5caq | 2.5 | 2,015 | 4ZJ | A | 1102 | ki | = | 2.7 | nM | -8.568636 | MOAD | Ki=2.7nM | P00533 | Epidermal growth factor receptor | CO[C@H]1CCN(c2nccc(Nc3cc4c(cn3)nc(C)n4C(C)C)n2)C[C@H]1F | 399.474 | 3.41742 | 80.99 | 5 | 29 | 1 | 8 | 0.703967 |
5cas | 2.1 | 2,015 | 4ZQ | A | 1102 | ki | = | 1.4 | nM | -8.853872 | MOAD | Ki=1.4nM | P00533 | Epidermal growth factor receptor | CO[C@H]1CCN(c2nccc(Nc3cc4c(cn3)nc([C@@H](C)O)n4[C@@H](C)C(F)(F)F)n2)C[C@H]1F | 483.47 | 3.7047 | 101.22 | 6 | 34 | 2 | 9 | 0.512153 |
5cau | 2.25 | 2,015 | 4ZR | A | 1102 | ki | = | 1.6 | nM | -8.79588 | MOAD | Ki=1.6nM | P00533 | Epidermal growth factor receptor | CO[C@@H]1CCN(c2nccc(Nc3cc4c(cn3)nc([C@@H](C)O)n4[C@@H](C)C(F)(F)F)n2)C[C@@H]1F | 483.47 | 3.7047 | 101.22 | 6 | 34 | 2 | 9 | 0.512153 |
5cb8 | 1.88 | 2,015 | ADX | A | 301 | ki | = | 18.2 | uM | -4.739929 | MOAD | Ki=18.2uM | P72940 | Probable adenylyl-sulfate kinase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])OS(=O)(=O)[O-])[C@@H](O)[C@H]1O | 425.272 | -3.0105 | 235.1 | 6 | 27 | 3 | 15 | 0.237381 |
5cb8 | 1.88 | 2,015 | ADX | B | 301 | ki | = | 18.2 | uM | -4.739929 | MOAD | Ki=18.2uM | P72940 | Probable adenylyl-sulfate kinase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OS(=O)(=O)[O-])[C@@H](O)[C@H]1O | 425.272 | -3.0105 | 235.1 | 6 | 27 | 3 | 15 | 0.237381 |
5cbr | 1.996 | 2,015 | 4ZK | A | 301 | kd | = | 1.8 | uM | -5.744727 | MOAD | Kd=1.8uM | P19491 | Glutamate receptor 2,Glutamate receptor 2 | [NH3+][C@@H](Cc1cc(Cl)c(Cl)c(-c2cncc(O)c2)c1)C(=O)[O-] | 327.167 | 0.6639 | 100.89 | 4 | 21 | 2 | 4 | 0.861404 |
5cbs | 1.801 | 2,015 | E42 | A | 301 | kd | = | 3.9 | uM | -5.408935 | MOAD | Kd=3.9uM | P19491,P19491 | Glutamate receptor 2,Glutamate receptor 2,Glutamate receptor 2,Glutamate receptor 2 | [NH3+][C@H](Cc1cccc(-c2cccc(O)c2)c1)C(=O)[O-] | 257.289 | -0.0379 | 88 | 4 | 19 | 2 | 3 | 0.805342 |
5cbs | 1.801 | 2,015 | E42 | B | 301 | kd | = | 3.9 | uM | -5.408935 | MOAD | Kd=3.9uM | P19491,P19491 | Glutamate receptor 2,Glutamate receptor 2,Glutamate receptor 2,Glutamate receptor 2 | [NH3+][C@H](Cc1cccc(-c2cccc(O)c2)c1)C(=O)[O-] | 257.289 | -0.0379 | 88 | 4 | 19 | 2 | 3 | 0.805342 |
5cbs | 1.801 | 2,015 | E42 | C | 301 | kd | = | 3.9 | uM | -5.408935 | MOAD | Kd=3.9uM | P19491,P19491 | Glutamate receptor 2,Glutamate receptor 2,Glutamate receptor 2,Glutamate receptor 2 | [NH3+][C@H](Cc1cccc(-c2cccc(O)c2)c1)C(=O)[O-] | 257.289 | -0.0379 | 88 | 4 | 19 | 2 | 3 | 0.805342 |
5cbs | 1.801 | 2,015 | E42 | D | 301 | kd | = | 3.9 | uM | -5.408935 | MOAD | Kd=3.9uM | P19491,P19491 | Glutamate receptor 2,Glutamate receptor 2,Glutamate receptor 2,Glutamate receptor 2 | [NH3+][C@H](Cc1cccc(-c2cccc(O)c2)c1)C(=O)[O-] | 257.289 | -0.0379 | 88 | 4 | 19 | 2 | 3 | 0.805342 |
5cc2 | 2.501 | 2,015 | CKA | A | 301 | kd | = | 80 | uM | -4.09691 | MOAD | Kd=80.0uM | Q63226 | Glutamate receptor ionotropic, delta-2 | O=C([O-])c1cc(=O)c2ccc(Cl)cc2[nH]1 | 222.607 | 0.545 | 72.99 | 1 | 15 | 1 | 3 | 0.765691 |
5cc2 | 2.501 | 2,015 | CKA | A | 302 | kd | = | 80 | uM | -4.09691 | MOAD | Kd=80.0uM | Q63226 | Glutamate receptor ionotropic, delta-2 | O=C([O-])c1cc(=O)c2ccc(Cl)cc2[nH]1 | 222.607 | 0.545 | 72.99 | 1 | 15 | 1 | 3 | 0.765691 |
5cc2 | 2.501 | 2,015 | CKA | A | 303 | kd | = | 80 | uM | -4.09691 | MOAD | Kd=80.0uM | Q63226 | Glutamate receptor ionotropic, delta-2 | O=C([O-])c1cc(=O)c2ccc(Cl)cc2[nH]1 | 222.607 | 0.545 | 72.99 | 1 | 15 | 1 | 3 | 0.765691 |
5ccl | 1.5 | 2,015 | 4ZW | A | 506 | ic50 | >= | 10,000 | nM | -5 | BindingDB | IC50=>10000nM | Q9H7B4 | Histone-lysine N-methyltransferase SMYD3 | O=C1Cc2cc(C(=O)NC3CC[NH2+]CC3)ccc2N1 | 260.317 | -0.3632 | 74.81 | 2 | 19 | 3 | 2 | 0.678905 |
5ccl | 1.5 | 2,015 | 4ZW | A | 505 | ic50 | >= | 10,000 | nM | -5 | BindingDB | IC50=>10000nM | Q9H7B4 | Histone-lysine N-methyltransferase SMYD3 | O=C1Cc2cc(C(=O)NC3CC[NH2+]CC3)ccc2N1 | 260.317 | -0.3632 | 74.81 | 2 | 19 | 3 | 2 | 0.678905 |
5ccm | 2.3 | 2,015 | 4ZX | A | 505 | ic50 | = | 4 | nM | -8.39794 | MOAD | ic50=4.0nM | Q9H7B4 | Histone-lysine N-methyltransferase SMYD3 | O=C1Cc2cc(C(=O)N[C@H]3C[C@H]4CC[C@@H](C3)N4S(=O)(=O)N3CCC([NH2+]Cc4ccccc4)CC3)c(Cl)cc2N1 | 573.139 | 2.0326 | 115.43 | 7 | 39 | 3 | 4 | 0.47075 |
5cdh | 2.001 | 2,016 | TLA | A | 401 | ki | = | 4.3 | uM | -5.366532 | MOAD | Ki=4.3uM | Q9APF7 | Major acid phosphatase | O=C([O-])[C@H](O)[C@@H](O)C(=O)[O-] | 148.07 | -4.792 | 120.72 | 3 | 10 | 2 | 6 | 0.413933 |
5cdh | 2.001 | 2,016 | TLA | B | 401 | ki | = | 4.3 | uM | -5.366532 | MOAD | Ki=4.3uM | Q9APF7 | Major acid phosphatase | O=C([O-])[C@H](O)[C@@H](O)C(=O)[O-] | 148.07 | -4.792 | 120.72 | 3 | 10 | 2 | 6 | 0.413933 |
5cdh | 2.001 | 2,016 | TLA | C | 401 | ki | = | 4.3 | uM | -5.366532 | MOAD | Ki=4.3uM | Q9APF7 | Major acid phosphatase | O=C([O-])[C@H](O)[C@@H](O)C(=O)[O-] | 148.07 | -4.792 | 120.72 | 3 | 10 | 2 | 6 | 0.413933 |
5cdh | 2.001 | 2,016 | TLA | D | 401 | ki | = | 4.3 | uM | -5.366532 | MOAD | Ki=4.3uM | Q9APF7 | Major acid phosphatase | O=C([O-])[C@H](O)[C@@H](O)C(=O)[O-] | 148.07 | -4.792 | 120.72 | 3 | 10 | 2 | 6 | 0.413933 |
5cdh | 2.001 | 2,016 | TLA | E | 401 | ki | = | 4.3 | uM | -5.366532 | MOAD | Ki=4.3uM | Q9APF7,Q9APF7 | Major acid phosphatase,Major acid phosphatase | O=C([O-])[C@H](O)[C@@H](O)C(=O)[O-] | 148.07 | -4.792 | 120.72 | 3 | 10 | 2 | 6 | 0.413933 |
5cdh | 2.001 | 2,016 | TLA | F | 401 | ki | = | 4.3 | uM | -5.366532 | MOAD | Ki=4.3uM | Q9APF7 | Major acid phosphatase | O=C([O-])[C@H](O)[C@@H](O)C(=O)[O-] | 148.07 | -4.792 | 120.72 | 3 | 10 | 2 | 6 | 0.413933 |
5cdh | 2.001 | 2,016 | TLA | G | 401 | ki | = | 4.3 | uM | -5.366532 | MOAD | Ki=4.3uM | Q9APF7 | Major acid phosphatase | O=C([O-])[C@H](O)[C@@H](O)C(=O)[O-] | 148.07 | -4.792 | 120.72 | 3 | 10 | 2 | 6 | 0.413933 |
5cdh | 2.001 | 2,016 | TLA | H | 401 | ki | = | 4.3 | uM | -5.366532 | MOAD | Ki=4.3uM | Q9APF7,Q9APF7 | Major acid phosphatase,Major acid phosphatase | O=C([O-])[C@H](O)[C@@H](O)C(=O)[O-] | 148.07 | -4.792 | 120.72 | 3 | 10 | 2 | 6 | 0.413933 |
5ce1 | 2.5 | 2,016 | 50K | A | 900 | ki | = | 100 | nM | -7 | BindingDB | Ki=100nM | P05981 | Serine protease hepsin | NC(=[NH2+])c1ccc2[nH]c(-c3cccc(C4(O)CCCCC4)n3)cc2c1 | 335.431 | 1.846 | 100.52 | 3 | 25 | 4 | 2 | 0.433894 |
5ceh | 3.14 | 2,016 | 50P | A | 904 | ic50 | = | 10 | nM | -8 | BindingDB | IC50=10.0nM,EC50=5200nM | P29375 | Lysine-specific demethylase 5A | CC(C)c1c(-c2ccccc2)[nH]c2c(C#N)cnn2c1=O | 278.315 | 2.68468 | 73.95 | 2 | 21 | 1 | 4 | 0.782788 |
5cei | 2.24 | 2,016 | 50R | A | 508 | ic50 | = | 5.3 | nM | -8.275724 | MOAD | ic50=5.3nM | P49336 | Cyclin-dependent kinase 8 | CNC(=O)c1cc2c(Oc3ccc(I)cc3)cncc2s1 | 410.236 | 4.0528 | 51.22 | 3 | 21 | 1 | 4 | 0.663303 |
5ceo | 2.28 | 2,015 | 50D | A | 501 | ki | < | 0.0005 | uM | -9.30103 | MOAD | Ki<0.0005uM | Q12852 | Mitogen-activated protein kinase kinase kinase 12 | N#Cc1ccnc(Nc2cc([C@H]3CC[N@H+](C4COC4)CC3)cc(N3CCC(F)(F)C3)n2)c1 | 441.506 | 2.09838 | 78.51 | 5 | 32 | 2 | 6 | 0.740116 |
5cep | 1.99 | 2,015 | 50E | A | 501 | ki | = | 0.145 | uM | -6.838632 | MOAD | Ki=0.145uM | Q12852 | Mitogen-activated protein kinase kinase kinase 12 | CC(C)n1nc(Nc2cc(C(F)(F)F)ccn2)cc1C1CC[NH2+]CC1 | 354.4 | 3.0622 | 59.35 | 4 | 25 | 2 | 4 | 0.88717 |
5ceq | 1.911 | 2,015 | 50F | A | 4000 | ki | = | 0.042 | uM | -7.376751 | MOAD | Ki=0.042uM | Q12852 | Mitogen-activated protein kinase kinase kinase 12 | N#Cc1ccnc(Nc2cc([C@H]3CC[N@H+](C4COC4)CC3)n(C3CCCC3)n2)c1 | 393.515 | 2.16958 | 80.2 | 5 | 29 | 2 | 6 | 0.813843 |
5cf4 | 2.38 | 2,015 | 50Y | A | 4000 | ic50 | = | 40 | nM | -7.39794 | MOAD | ic50=40.0nM | O60674 | Tyrosine-protein kinase JAK2 | CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(NCCCOC)nc21 | 410.522 | 3.1583 | 77.21 | 9 | 30 | 1 | 7 | 0.548511 |
5cf4 | 2.38 | 2,015 | 50Y | B | 4000 | ic50 | = | 40 | nM | -7.39794 | MOAD | ic50=40.0nM | O60674 | Tyrosine-protein kinase JAK2 | CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(NCCCOC)nc21 | 410.522 | 3.1583 | 77.21 | 9 | 30 | 1 | 7 | 0.548511 |
5cf5 | 2.45 | 2,015 | 50W | A | 4000 | ic50 | = | 2.5 | nM | -8.60206 | MOAD | ic50=2.5nM | O60674 | Tyrosine-protein kinase JAK2 | CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3nc(C)c(C)s3)nc21 | 449.584 | 4.52684 | 80.87 | 6 | 32 | 1 | 8 | 0.467842 |
5cf5 | 2.45 | 2,015 | 50W | B | 4000 | ic50 | = | 2.5 | nM | -8.60206 | MOAD | ic50=2.5nM | O60674 | Tyrosine-protein kinase JAK2 | CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3nc(C)c(C)s3)nc21 | 449.584 | 4.52684 | 80.87 | 6 | 32 | 1 | 8 | 0.467842 |
5cf6 | 2.5 | 2,015 | 50O | A | 4000 | ic50 | = | 8.2 | nM | -8.086186 | MOAD | ic50=8.2nM | O60674 | Tyrosine-protein kinase JAK2 | CNc1nc2c(cc(C(=O)N(C3CC3)C3CC3)n2C[C@H](O)CO)c2c1ncn2C | 398.467 | 1.0849 | 108.44 | 7 | 29 | 3 | 8 | 0.549732 |
5cf6 | 2.5 | 2,015 | 50O | B | 4000 | ic50 | = | 8.2 | nM | -8.086186 | MOAD | ic50=8.2nM | O60674 | Tyrosine-protein kinase JAK2 | CNc1nc2c(cc(C(=O)N(C3CC3)C3CC3)n2C[C@H](O)CO)c2c1ncn2C | 398.467 | 1.0849 | 108.44 | 7 | 29 | 3 | 8 | 0.549732 |
5cf8 | 1.8 | 2,015 | 50V | A | 4000 | ic50 | = | 1.1 | nM | -8.958607 | MOAD | ic50=1.1nM | O60674 | Tyrosine-protein kinase JAK2 | CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3cc(C)n(C)n3)nc21 | 432.532 | 3.49542 | 85.8 | 6 | 32 | 1 | 8 | 0.504044 |
5cf8 | 1.8 | 2,015 | 50V | B | 4000 | ic50 | = | 1.1 | nM | -8.958607 | MOAD | ic50=1.1nM | O60674 | Tyrosine-protein kinase JAK2 | CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3cc(C)n(C)n3)nc21 | 432.532 | 3.49542 | 85.8 | 6 | 32 | 1 | 8 | 0.504044 |
5cfl | 1.836 | 2,015 | C2E | A | 401 | kd | = | 15 | nM | -7.823909 | MOAD | Kd=15.0nM | A7SLZ2,A7SLZ2 | Stimulator of Interferon Genes,Stimulator of Interferon Genes | Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4CO[P@](=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1 | 688.4 | -4.3122 | 355.28 | 2 | 46 | 6 | 22 | 0.10841 |
5cfm | 1.994 | 2,015 | 4BW | A | 401 | kd | = | 50 | nM | -7.30103 | MOAD | Kd=50.0nM | A7SLZ2,A7SLZ2 | Stimulator of Interferon Genes,Stimulator of Interferon Genes | Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4CO[P@@](=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1 | 672.401 | -3.6055 | 335.31 | 2 | 45 | 5 | 22 | 0.128335 |
5cfq | 2.099 | 2,015 | 1SY | B | 401 | kd | < | 1 | nM | -9 | MOAD | Kd<1.0nM | A7SLZ2,A7SLZ2 | Stimulator of Interferon Genes,Stimulator of Interferon Genes | Nc1nc(=O)c2ncn([C@@H]3O[C@@H]4CO[P@@](=O)([O-])O[C@H]5[C@@H](O)[C@H](n6cnc7c(N)ncnc76)O[C@@H]5CO[P@](=O)([O-])O[C@@H]3[C@@H]4O)c2[nH]1 | 672.401 | -3.6055 | 335.31 | 2 | 45 | 5 | 22 | 0.128335 |
5cfw | 1.15 | 2,016 | 53W | A | 201 | kd | = | 0.78 | uM | -6.107905 | MOAD | Kd=0.78uM | O60885 | Bromodomain-containing protein 4 | COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2CC[NH+]2CCOCC2)cc1 | 461.586 | 3.01704 | 66.75 | 8 | 34 | 1 | 6 | 0.437015 |
5cgj | 3.36 | 2,015 | 51M | A | 705 | kd | = | 6,000 | nM | -5.221849 | BindingDB | Kd=6000nM | Q9Z2X8 | Kelch-like ECH-associated protein 1 | Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc(N3CC[C@H](C(=O)[O-])C3)c3ccccc23)c1C | 451.568 | 3.45048 | 89.54 | 5 | 32 | 1 | 5 | 0.641788 |
5cgp | 1.96 | 2,016 | 53W | A | 4000 | kd | = | 0.12 | uM | -6.920819 | MOAD | Kd=0.12uM | Q92793 | CREB-binding protein | COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2CC[NH+]2CCOCC2)cc1 | 461.586 | 3.01704 | 66.75 | 8 | 34 | 1 | 6 | 0.437015 |
5chq | 1.87 | 2,016 | NPO | A | 204 | kd | = | 262 | uM | -3.581699 | MOAD | Kd=262.0uM | Q9NAV7 | Dehaloperoxidase B | O=[N+]([O-])c1ccc(O)cc1 | 139.11 | 1.3004 | 63.37 | 1 | 10 | 1 | 3 | 0.470728 |
5chq | 1.87 | 2,016 | NPO | B | 204 | kd | = | 262 | uM | -3.581699 | MOAD | Kd=262.0uM | Q9NAV7 | Dehaloperoxidase B | O=[N+]([O-])c1ccc(O)cc1 | 139.11 | 1.3004 | 63.37 | 1 | 10 | 1 | 3 | 0.470728 |
5chr | 1.98 | 2,016 | 4NC | A | 204 | kd | = | 40 | uM | -4.39794 | MOAD | Kd=40.0uM | Q9NAV7 | Dehaloperoxidase B | O=[N+]([O-])c1ccc(O)c(O)c1 | 155.109 | 1.006 | 83.6 | 1 | 11 | 2 | 4 | 0.359746 |
5chr | 1.98 | 2,016 | 4NC | B | 202 | kd | = | 40 | uM | -4.39794 | MOAD | Kd=40.0uM | Q9NAV7 | Dehaloperoxidase B | O=[N+]([O-])c1ccc(O)c(O)c1 | 155.109 | 1.006 | 83.6 | 1 | 11 | 2 | 4 | 0.359746 |
5ci7 | 1.74 | 2,015 | 51W | A | 401 | ic50 | = | 120 | nM | -6.920819 | MOAD | ic50=120.0nM | O75385 | Serine/threonine-protein kinase ULK1 | [NH3+]CCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1I | 482.35 | 2.4964 | 109.82 | 7 | 27 | 4 | 5 | 0.35833 |
5cj6 | 2.07 | 2,016 | 51Y | A | 1001 | ki | = | 2.03 | nM | -8.692504 | MOAD | Ki=2.03nM | P10275 | Androgen receptor | Cc1c(N[C@@H]2CCC[C@@]2(C)O)ccc(C#N)c1Cl | 264.756 | 3.2355 | 56.05 | 2 | 18 | 2 | 3 | 0.862229 |
5cjf | 1.83 | 2,015 | 520 | A | 302 | ki | = | 0.26 | nM | -9.585027 | MOAD | Ki=0.26nM | Q9ULX7 | Carbonic anhydrase 14 | Nc1ccc(C(=O)c2ccc(-c3ccc(S(N)(=O)=O)cc3)cc2)cc1 | 352.415 | 2.8142 | 103.25 | 4 | 25 | 2 | 4 | 0.556395 |
5cks | 2.1181 | 2,016 | 52L | B | 402 | kd | = | 3.1 | uM | -5.508638 | MOAD | Kd=3.1uM | P0AB91,P0AB91 | Phospho-2-dehydro-3-deoxyheptonate aldolase, Phe-sensitive,Phospho-2-dehydro-3-deoxyheptonate aldolase, Phe-sensitive | O=C([O-])/C(C[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])=N/O | 300.136 | -5.1154 | 205.83 | 8 | 19 | 4 | 11 | 0.144936 |
5cks | 2.1181 | 2,016 | 52L | C | 402 | kd | = | 3.1 | uM | -5.508638 | MOAD | Kd=3.1uM | P0AB91,P0AB91 | Phospho-2-dehydro-3-deoxyheptonate aldolase, Phe-sensitive,Phospho-2-dehydro-3-deoxyheptonate aldolase, Phe-sensitive | O=C([O-])/C(C[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])=N/O | 300.136 | -5.1154 | 205.83 | 8 | 19 | 4 | 11 | 0.144936 |
5clm | 2.61 | 2,015 | 52K | A | 401 | ic50 | = | 240 | nM | -6.619789 | BindingDB | IC50=240nM | P56817 | Beta-secretase 1 | C[C@@]1(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)COCC(N)=[NH+]1 | 345.81 | 0.6705 | 91.21 | 3 | 24 | 3 | 4 | 0.762242 |
5clp | 1.684 | 2,016 | 42J | A | 401 | ic50 | = | 700,000 | nM | -3.154902 | BindingDB | IC50=700000nM | P68400 | Casein kinase II subunit alpha | [NH3+]CCc1ccc(Cl)c(Cl)c1 | 191.081 | 1.7778 | 27.64 | 2 | 11 | 1 | 0 | 0.737352 |
5clp | 1.684 | 2,016 | 42J | B | 401 | ic50 | = | 700,000 | nM | -3.154902 | BindingDB | IC50=700000nM | P68400 | Casein kinase II subunit alpha | [NH3+]CCc1ccc(Cl)c(Cl)c1 | 191.081 | 1.7778 | 27.64 | 2 | 11 | 1 | 0 | 0.737352 |
5clu | 1.55 | 2,015 | S8A | A | 302 | ki | = | 78 | uM | -4.107905 | MOAD | Ki=78.0uM | P00918 | Carbonic anhydrase 2 | O=C([O-])CN1C(=O)c2ccccc2S1(=O)=O | 240.216 | -1.419 | 94.58 | 2 | 16 | 0 | 5 | 0.631984 |
5cmb | 1.34 | 2,016 | GLY | A | 301 | kd | = | 28.3 | nM | -7.548214 | MOAD | Kd=28.3nM | A0A0R4I973 | ML032222a iGluR | [NH3+]CC(=O)[O-] | 75.067 | -3.0218 | 67.77 | 1 | 5 | 1 | 2 | 0.360155 |
5cmb | 1.34 | 2,016 | GLY | B | 301 | kd | = | 28.3 | nM | -7.548214 | MOAD | Kd=28.3nM | A0A0R4I973 | ML032222a iGluR | [NH3+]CC(=O)[O-] | 75.067 | -3.0218 | 67.77 | 1 | 5 | 1 | 2 | 0.360155 |
5cmc | 1.28 | 2,016 | GLY | A | 301 | kd | = | 2.48 | uM | -5.605548 | MOAD | Kd=2.48uM | A0A0R4I973 | ML032222a iGluR | [NH3+]CC(=O)[O-] | 75.067 | -3.0218 | 67.77 | 1 | 5 | 1 | 2 | 0.360155 |
5cmc | 1.28 | 2,016 | GLY | B | 301 | kd | = | 2.48 | uM | -5.605548 | MOAD | Kd=2.48uM | A0A0R4I973 | ML032222a iGluR | [NH3+]CC(=O)[O-] | 75.067 | -3.0218 | 67.77 | 1 | 5 | 1 | 2 | 0.360155 |
5cmk | 1.801 | 2,016 | LY5 | B | 301 | ic50 | = | 30 | nM | -7.522879 | MOAD | ic50=30.0nM | P42260 | Glutamate receptor ionotropic, kainate 2 | 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 |
5coi | 1.62 | 2,016 | 55K | A | 201 | ic50 | = | 2.58 | uM | -5.58838 | MOAD | ic50=2.58uM | O60885 | Bromodomain-containing protein 4 | CCN1C(=O)c2cccc3c(S(=O)(=O)NCC4(C(=O)[O-])CCCC4)ccc1c23 | 401.464 | 1.4085 | 106.61 | 6 | 28 | 1 | 5 | 0.7876 |
5coq | 2.3 | 2,015 | TCU | A | 301 | ki | = | 427.5 | nM | -6.369064 | MOAD | Ki=427.5nM | P9WGR1,P9WGR1,P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | CCCCCCc1ccc(Oc2ccccc2C)c(O)c1 | 284.399 | 5.61572 | 29.46 | 7 | 21 | 1 | 2 | 0.668944 |
5coq | 2.3 | 2,015 | TCU | B | 301 | ki | = | 427.5 | nM | -6.369064 | MOAD | Ki=427.5nM | P9WGR1,P9WGR1,P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | CCCCCCc1ccc(Oc2ccccc2C)c(O)c1 | 284.399 | 5.61572 | 29.46 | 7 | 21 | 1 | 2 | 0.668944 |
5coq | 2.3 | 2,015 | TCU | C | 302 | ki | = | 427.5 | nM | -6.369064 | MOAD | Ki=427.5nM | P9WGR1,P9WGR1,P9WGR1 | Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH],Enoyl-[acyl-carrier-protein] reductase [NADH] | CCCCCCc1ccc(Oc2ccccc2C)c(O)c1 | 284.399 | 5.61572 | 29.46 | 7 | 21 | 1 | 2 | 0.668944 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.