Ligand |
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| Ligand Name: (3S,4S)-1-(2-chlorobenzenesulfonyl)-N-(cyanomethyl)-4-(morpholine-4-carbonyl)pyrrolidine-3-carboxamide | ||
| Canonical SMILES: Clc1ccccc1S(=O)(=O)N2C[C@@H](C(=O)NCC#N)[C@@H](C2)C(=O)N3CCOCC3 | ||
| Standard InChI: InChI=1S/C18H21ClN4O5S/c19-15-3-1-2-4-16(15)29(26,27)23-11-13(17(24)21-6-5-20)14(12-23)18(25)22-7-9-28-10-8-22/h1-4,13-14H,6-12H2,(H,21,24)/t13-,14-/m1/s1 | ||
| HET Code: 2EV | PubChem: 72793722 | |
| DrugBank: - | ChEMBL: CHEMBL3093944 | |
| Molecular Formula: C18H21ClN4O5S | Mol. Weight: 440.09213 | logP: 0.07528 |
| HBD: 1 | HBA: 6 | |
| #Rotatable Bonds: 5 | TPSA: 119.81 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | CYS 147 | A | 16.17 | 11.72 | Nitrile |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 12 nM |