Ligand |
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| Ligand Name: 3-[2-(2,4-DICHLOROPHENYL)ETHOXY]-4-METHOXY-N-[(1-PYRIDIN-4-YLPIPERIDIN-4-YL)METHYL]BENZAMIDE | ||
| HET ID: I1H | PubChem: 6420136 | |
| DrugBank: - | ChEMBL: CHEMBL96434 | |
| Canonical SMILES: COc1ccc(cc1OCCc1ccc(cc1Cl)Cl)C(=O)NCC1CCN(CC1)c1ccncc1 | ||
| Standard InChI: InChI=1S/C27H29Cl2N3O3/c1-34-25-5-3-21(16-26(25)35-15-10-20-2-4-22(28)17-24(20)29)27(33)31-18-19-8-13-32(14-9-19)23-6-11-30-12-7-23/h2-7,11-12,16-17,19H,8-10,13-15,18H2,1H3,(H,31,33) | ||
| Molecular Formula: C27H29Cl2N3O3 | Mol. Weight: 514.4435 | Heavy Atoms: 35 |
| Charge: 0 | Is Chiral: False | logP: 6.1208 |
| HBD: 1 | HBA: 6 | TPSA: 63.69 |
| #Bonds: 38 | #Rotatable Bonds: 10 | Shape Complexity: 0.33333334 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 18 nM |
| BindingDB | Ki : 18 nM |