Ligand |
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| Ligand Name: N-(6-{[3-(4-BROMOPHENYL)-1,2-BENZISOTHIAZOL-6-YL]OXY}HEXYL)-N-METHYLPROP-2-EN-1-AMINE | ||
| HET ID: R79 | PubChem: 445992 | |
| DrugBank: DB02544 | ChEMBL: CHEMBL67133 | |
| Canonical SMILES: C=CCN(CCCCCCOc1ccc2c(c1)snc2c1ccc(cc1)Br)C | ||
| Standard InChI: InChI=1S/C23H27BrN2OS/c1-3-14-26(2)15-6-4-5-7-16-27-20-12-13-21-22(17-20)28-25-23(21)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3 | ||
| Molecular Formula: C23H27BrN2OS | Mol. Weight: 459.4423 | Heavy Atoms: 28 |
| Charge: 0 | Is Chiral: False | logP: 6.7828 |
| HBD: 0 | HBA: 4 | TPSA: 53.6 |
| #Bonds: 30 | #Rotatable Bonds: 11 | Shape Complexity: 0.3478261 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 306 nM |
| BindingDB | IC50 : 306 nM |