HERG
Target ID: CHEMBL240
Organism: Homo sapiens
Type: SINGLE PROTEIN
Molecules
| Name | SMILES | Bioactivity | Structure |
|---|---|---|---|
| AMITRIPTYLINE | CN(C)CCC=C1c2ccccc2CCc2ccccc21 | IC50: 61.0 nM |  |
| GATIFLOXACIN | COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 | MIC: 0.05 ug.mL-1 |  |
| DALFAMPRIDINE | Nc1ccncc1 | Ki: 2000000.0 nM |  |
| ASTEMIZOLE | COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 | Binding energy: 11.3 kCal mol-1 |  |
| SILDENAFIL | CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12 | Pc: 87000000.0 cm s-1 |  |
| TRIMETHOPRIM | COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | IC50: 12000.0 nM |  |
| MIBEFRADIL | COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C | Inhibition: 86.0 % |  |
Top Fragments
| SMILES | Avg pKi | Count | Structure |
|---|---|---|---|
| [3*]OC | 4.92 | 102 |  |
| [3*]O[3*] | None | 78 |  |
| [4*]CC[8*] | None | 45 |  |
| [8*]C[8*] | 4.92 | 45 |  |
| c1ccncc1 | 2.7 | 39 |  |