Ligand |
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| Ligand Name: [4-({6-[ALLYL(METHYL)AMINO]HEXYL}OXY)-2-FLUOROPHENYL](4-BROMOPHENYL)METHANONE | ||
| HET ID: R71 | PubChem: 1949 | |
| DrugBank: DB02016 | ChEMBL: CHEMBL304858 | |
| Canonical SMILES: C=CCN(CCCCCCOc1ccc(c(c1)F)C(=O)c1ccc(cc1)Br)C | ||
| Standard InChI: InChI=1S/C23H27BrFNO2/c1-3-14-26(2)15-6-4-5-7-16-28-20-12-13-21(22(25)17-20)23(27)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3 | ||
| Molecular Formula: C23H27BrFNO2 | Mol. Weight: 448.36838 | Heavy Atoms: 28 |
| Charge: 0 | Is Chiral: False | logP: 5.8762 |
| HBD: 0 | HBA: 3 | TPSA: 29.54 |
| #Bonds: 29 | #Rotatable Bonds: 12 | Shape Complexity: 0.3478261 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 6.5 nM |
| BindingDB | IC50 : 6.5 nM, IC50 : 223.8699951171875 nM, IC50 : 7.5 nM, IC50 : 5.699999809265137 nM, IC50 : 170 nM |