Ligand |
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| Ligand Name: 4-[(7-CHLOROQUINOLIN-4-YL)AMINO]-2-[(DIETHYLAMINO)METHYL]PHENOL | ||
| HET ID: CQA | PubChem: 2165, 3647519 | |
| DrugBank: DB00613 | ChEMBL: CHEMBL682 | |
| Canonical SMILES: CCN(Cc1cc(ccc1O)Nc1ccnc2c1ccc(c2)Cl)CC | ||
| Standard InChI: InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23) | ||
| Molecular Formula: C20H22ClN3O | Mol. Weight: 355.86118 | Heavy Atoms: 25 |
| Charge: 0 | Is Chiral: False | logP: 5.2522 |
| HBD: 2 | HBA: 3 | TPSA: 48.39 |
| #Bonds: 27 | #Rotatable Bonds: 6 | Shape Complexity: 0.25 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 18.600000381469727 nM |
| BindingDB | Ki : 19 nM |
| Binding MOAD | Ki : 18.600000381469727 nM |