Ligand |
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| Ligand Name: ALLYL-{6-[3-(4-BROMO-PHENYL)-1-METHYL-1H-INDAZOL-6-YL]OXY}HEXYL)-N-METHYLAMINE | ||
| HET ID: R03 | PubChem: 445989 | |
| DrugBank: DB03888 | ChEMBL: CHEMBL66424 | |
| Canonical SMILES: C=CCN(CCCCCCOc1ccc2c(c1)n(C)nc2c1ccc(cc1)Br)C | ||
| Standard InChI: InChI=1S/C24H30BrN3O/c1-4-15-27(2)16-7-5-6-8-17-29-21-13-14-22-23(18-21)28(3)26-24(22)19-9-11-20(25)12-10-19/h4,9-14,18H,1,5-8,15-17H2,2-3H3 | ||
| Molecular Formula: C24H30BrN3O | Mol. Weight: 456.4185 | Heavy Atoms: 29 |
| Charge: 0 | Is Chiral: False | logP: 6.0598 |
| HBD: 0 | HBA: 4 | TPSA: 30.29 |
| #Bonds: 31 | #Rotatable Bonds: 11 | Shape Complexity: 0.375 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 289 nM |
| BindingDB | IC50 : 289 nM |