Multidrug resistance-associated protein 1
Target ID: CHEMBL3004
Organism: Homo sapiens
Type: SINGLE PROTEIN
Molecules
| Name | SMILES | Bioactivity | Structure |
|---|---|---|---|
| METHOTREXATE | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 | ID50: 6.2 nM |  |
| GENISTEIN | O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12 | IC50: 1000.0 nM |  |
| MIFEPRISTONE | CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C | IC50: 0.028 nM |  |
| AMPRENAVIR | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 | Ki: 0.16 nM |  |
| QUERCETIN | O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 | IC50: 32870.0 nM |  |
| DAIDZEIN | O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12 | Suppression: 22.0 % |  |
Top Fragments
| SMILES | Avg pKi | Count | Structure |
|---|---|---|---|
| [16*]c1ccc([16*])cc1 | 9.25 | 70 |  |
| [16*]c1ccc(O)cc1 | 6.0 | 68 |  |
| O=c1c(-c2ccccc2)coc2ccccc12 | 6.0 | 68 |  |
| [5*]N[5*] | 8.73 | 58 |  |
| c1ccc(NCc2cnc3ncncc3n2)cc1 | 8.21 | 39 |  |