Ligand |
||
 | ||
| Ligand Name: (2S)-2-[(2S)-2-(3-chlorophenyl)-2-methanesulfonamidoacetamido]-N-{[(cyanomethyl)carbamoyl]methyl}-3-phenylpropanamide | ||
| Canonical SMILES: Clc1cc(ccc1)[C@H](NS(=O)(=O)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)NCC#N | ||
| Standard InChI: InChI=1S/C22H24ClN5O5S/c1-34(32,33)28-20(16-8-5-9-17(23)13-16)22(31)27-18(12-15-6-3-2-4-7-15)21(30)26-14-19(29)25-11-10-24/h2-9,13,18,20,28H,11-12,14H2,1H3,(H,25,29)(H,26,30)(H,27,31)/t18-,20-/m0/s1 | ||
| HET Code: 3FO | PubChem: 118711628 | |
| DrugBank: - | ChEMBL: CHEMBL3326420 | |
| Molecular Formula: C22H24ClN5O5S | Mol. Weight: 505.11865 | logP: 0.41378 |
| HBD: 4 | HBA: 6 | |
| #Rotatable Bonds: 11 | TPSA: 157.26 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | CYS 122 | A | 10.87 | 9.48 | Nitrile |  |
Binding Affinity |
||
- |