Ligand |
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| Ligand Name: (2S,3R)-N-{[(cyanomethyl)carbamoyl]methyl}-2-[2-(3,5-dichlorophenyl)acetamido]-3-hydroxybutanamide | ||
| Canonical SMILES: N#CCNC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)Cc1cc(Cl)cc(Cl)c1 | ||
| Standard InChI: InChI=1S/C16H18Cl2N4O4/c1-9(23)15(16(26)21-8-14(25)20-3-2-19)22-13(24)6-10-4-11(17)7-12(18)5-10/h4-5,7,9,15,23H,3,6,8H2,1H3,(H,20,25)(H,21,26)(H,22,24)/t9-,15+/m1/s1 | ||
| HET Code: 3FS | PubChem: 118711636 | |
| DrugBank: - | ChEMBL: CHEMBL3326428 | |
| Molecular Formula: C16H18Cl2N4O4 | Mol. Weight: 400.0705 | logP: 0.15748 |
| HBD: 4 | HBA: 5 | |
| #Rotatable Bonds: 8 | TPSA: 131.32 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | CYS 122 | A | 15.07 | 7.19 | Nitrile |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 80 nM |