Multidrug and toxin extrusion protein 1
Target ID: CHEMBL1743126
Organism: Homo sapiens
Type: SINGLE PROTEIN
Molecules
| Name | SMILES | Bioactivity | Structure |
|---|---|---|---|
| FUROSEMIDE | NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl | Ki: 100000.0 nM |  |
| DABIGATRAN | Cn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c3ccccn3)ccc21 | IC50: 9.3 nM |  |
| DIPYRIDAMOLE | OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1 | IC50: 500.0 nM |  |
| GABEXATE | CCOC(=O)c1ccc(OC(=O)CCCCCNC(=N)N)cc1 | Ki: 27000.0 nM |  |
| IMATINIB | Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 | IC50: 40.0 nM |  |
| BITHIONOL | Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O | Control current: 198.6 % |  |
| ASTEMIZOLE | COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 | Binding energy: 11.3 kCal mol-1 |  |
Top Fragments
| SMILES | Avg pKi | Count | Structure |
|---|---|---|---|
| [5*]N[5*] | 6.83 | 107 |  |
| [1*]C([6*])=O | 6.92 | 103 |  |
| [4*]C[8*] | 6.83 | 101 |  |
| [5*]N([5*])[5*] | 7.16 | 77 |  |
| [16*]c1ccc([16*])cc1 | 6.27 | 71 |  |