Ligand |
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| Ligand Name: (3-chlorophenyl)methyl N-[(1S)-2-cyclohexyl-1-{[(2S)-1-(diethoxyphosphoryl)-1-oxo-3-(2-oxo-2H-pyrrol-3-yl)propan-2-yl]carbamoyl}ethyl]carbamate | ||
| Canonical SMILES: O=C1N=CC=C1C[C@@H](C(=O)P(=O)(OCC)OCC)NC(=O)[C@H](CC2CCCCC2)NC(=O)OCc3cccc(Cl)c3 | ||
| Standard InChI: InChI=1S/C28H37ClN3O8P/c1-3-39-41(37,40-4-2)27(35)24(17-21-13-14-30-25(21)33)31-26(34)23(16-19-9-6-5-7-10-19)32-28(36)38-18-20-11-8-12-22(29)15-20/h8,11-15,19,23-24H,3-7,9-10,16-18H2,1-2H3,(H,31,34)(H,32,36)/t23-,24-/m0/s1 | ||
| HET Code: 3ZR | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C28H37ClN3O8P | Mol. Weight: 609.2007 | logP: 5.1102 |
| HBD: 2 | HBA: 8 | |
| #Rotatable Bonds: 15 | TPSA: 149.46 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Acyl Substitution | CYS 139 | A | 19.83 | 14.16 | Acyl Phosphonate |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : >10000 nM |