Ligand |
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| Ligand Name: (2S,4R)-4-(2-chloro-4-methoxybenzenesulfonyl)-1-[3-(5-chloropyridin-2-yl)azetidine-3-carbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide | ||
| Canonical SMILES: COc1ccc(c(Cl)c1)S(=O)(=O)[C@@H]2C[C@@H](C(=O)NC3(C#N)CC3)N(C2)C(=O)C4(CNC4)c5ccc(Cl)cn5 | ||
| Standard InChI: InChI=1S/C25H25Cl2N5O5S/c1-37-16-3-4-20(18(27)8-16)38(35,36)17-9-19(22(33)31-24(12-28)6-7-24)32(11-17)23(34)25(13-29-14-25)21-5-2-15(26)10-30-21/h2-5,8,10,17,19,29H,6-7,9,11,13-14H2,1H3,(H,31,33)/t17-,19+/m1/s1 | ||
| HET Code: 5T9 | PubChem: 71679217 | |
| DrugBank: - | ChEMBL: CHEMBL3671323 | |
| Molecular Formula: C25H25Cl2N5O5S | Mol. Weight: 577.09534 | logP: 1.85378 |
| HBD: 2 | HBA: 8 | |
| #Rotatable Bonds: 7 | TPSA: 141.49 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | CYS 25 | A | 17.86 | 12.97 | Nitrile |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 36 nM |