Ligand |
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| Ligand Name: ALLYL-{6-[3-(4-BROMO-PHENYL)-BENZOFURAN-6-YLOXY]-HEXYL-}-METHYL-AMIN | ||
| HET ID: R19 | PubChem: 447560 | |
| DrugBank: DB02339 | ChEMBL: CHEMBL445353 | |
| Canonical SMILES: C=CCN(CCCCCCOc1ccc2c(c1)occ2c1ccc(cc1)Br)C | ||
| Standard InChI: InChI=1S/C24H28BrNO2/c1-3-14-26(2)15-6-4-5-7-16-27-21-12-13-22-23(18-28-24(22)17-21)19-8-10-20(25)11-9-19/h3,8-13,17-18H,1,4-7,14-16H2,2H3 | ||
| Molecular Formula: C24H28BrNO2 | Mol. Weight: 442.3886 | Heavy Atoms: 28 |
| Charge: 0 | Is Chiral: False | logP: 6.9193 |
| HBD: 0 | HBA: 3 | TPSA: 25.61 |
| #Bonds: 30 | #Rotatable Bonds: 11 | Shape Complexity: 0.33333334 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 80 nM |
| BindingDB | IC50 : 80 nM |