Ligand |
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| Ligand Name: N-acetyl-L-leucyl-L-phenylalanyl-N-[(1S,2R)-1-(2-carboxyethyl)-3-fluoro-2-oxopropyl]-L-phenylalaninamide | ||
| Canonical SMILES: CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)CF | ||
| Standard InChI: InChI=1S/C32H41FN4O7/c1-20(2)16-25(34-21(3)38)30(42)36-27(18-23-12-8-5-9-13-23)32(44)37-26(17-22-10-6-4-7-11-22)31(43)35-24(28(39)19-33)14-15-29(40)41/h4-13,20,24-27H,14-19H2,1-3H3,(H,34,38)(H,35,43)(H,36,42)(H,37,44)(H,40,41)/t24-,25-,26-,27-/m0/s1 | ||
| HET Code: CF0 | PubChem: 101404983 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C32H41FN4O7 | Mol. Weight: 612.2959 | logP: 1.8804 |
| HBD: 5 | HBA: 6 | |
| #Rotatable Bonds: 18 | TPSA: 170.77 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 172 | A | 0.0 | 13.97 | Halomethyl Carbonyl |  |
Binding Affinity |
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