Ligand |
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| Ligand Name: METHYL-[4-(4-PIPERIDINE-1-YLMETHYL-PHENYL)-CYCLOHEXYL]-CARBAMINIC ACID-(4-CHLOROPHENYL)-ESTER | ||
| HET ID: R23 | PubChem: 447562 | |
| DrugBank: DB03748 | ChEMBL: CHEMBL66412 | |
| Canonical SMILES: CN(C(=O)Oc1ccc(cc1)Cl)[C@@H]1CC[C@H](CC1)c1ccc(cc1)CN1CCCCC1 | ||
| Standard InChI: InChI=1S/C26H33ClN2O2/c1-28(26(30)31-25-15-11-23(27)12-16-25)24-13-9-22(10-14-24)21-7-5-20(6-8-21)19-29-17-3-2-4-18-29/h5-8,11-12,15-16,22,24H,2-4,9-10,13-14,17-19H2,1H3/t22-,24- | ||
| Molecular Formula: C26H33ClN2O2 | Mol. Weight: 441.00543 | Heavy Atoms: 31 |
| Charge: 0 | Is Chiral: True | logP: 6.4208 |
| HBD: 0 | HBA: 4 | TPSA: 32.78 |
| #Bonds: 36 | #Rotatable Bonds: 7 | Shape Complexity: 0.5 |
| Stereocomplexity: 0.07692308 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 406 nM |
| BindingDB | IC50 : 406 nM |