Ligand |
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| Ligand Name: {4-[((1S,2S)-2-{[ALLYL(CYCLOPROPYL)AMINO]METHYL}CYCLOPROPYL)METHOXY]PHENYL}(4-BROMOPHENYL)METHANONE | ||
| HET ID: R02 | PubChem: 445988 | |
| DrugBank: - | ChEMBL: CHEMBL293005 | |
| Canonical SMILES: C=CCN(C1CC1)C[C@H]1C[C@@H]1COc1ccc(cc1)C(=O)c1ccc(cc1)Br | ||
| Standard InChI: InChI=1S/C24H26BrNO2/c1-2-13-26(22-9-10-22)15-19-14-20(19)16-28-23-11-5-18(6-12-23)24(27)17-3-7-21(25)8-4-17/h2-8,11-12,19-20,22H,1,9-10,13-16H2/t19-,20-/m1/s1 | ||
| Molecular Formula: C24H26BrNO2 | Mol. Weight: 440.37274 | Heavy Atoms: 28 |
| Charge: 0 | Is Chiral: True | logP: 5.3454 |
| HBD: 0 | HBA: 3 | TPSA: 29.54 |
| #Bonds: 33 | #Rotatable Bonds: 10 | Shape Complexity: 0.375 |
| Stereocomplexity: 0.083333336 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 59 nM |
| BindingDB | IC50 : 59 nM |