Ligand |
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| Ligand Name: (R)-(cyclohexylmethyl)[(2S)-3-{[(1S)-1-(3,4-dichlorophenyl)ethyl]amino}-2-hydroxypropyl]phosphinic acid | ||
| HET ID: 2BV | PubChem: 197584 | |
| DrugBank: - | ChEMBL: CHEMBL1213187 | |
| Canonical SMILES: O[C@H](C[P@@](=O)(CC1CCCCC1)O)CN[C@H](c1ccc(c(c1)Cl)Cl)C | ||
| Standard InChI: InChI=1S/C18H28Cl2NO3P/c1-13(15-7-8-17(19)18(20)9-15)21-10-16(22)12-25(23,24)11-14-5-3-2-4-6-14/h7-9,13-14,16,21-22H,2-6,10-12H2,1H3,(H,23,24)/t13-,16-/m0/s1 | ||
| Molecular Formula: C18H28Cl2NO3P | Mol. Weight: 408.2996 | Heavy Atoms: 25 |
| Charge: 0 | Is Chiral: True | logP: 5.2465 |
| HBD: 3 | HBA: 4 | TPSA: 79.37 |
| #Bonds: 28 | #Rotatable Bonds: 8 | Shape Complexity: 0.6666667 |
| Stereocomplexity: 0.16666667 | Ligand Type: Small Molecule | |
Binding Affinity |
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