Ligand |
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| Ligand Name: (3S)-5-(2,6-dichlorobenzoyloxy)-3-{3-[({2-[(5-methanesulfonylthiophen-2-yl)formamido]ethyl}disulfanyl)methyl]benzenesulfonamido}-4-oxopentanoic acid | ||
| Canonical SMILES: CS(=O)(=O)c1ccc(s1)C(=O)NCCSSCc1cccc(c1)S(=O)(=O)N[C@@H](CC(O)=O)C(=O)COC(=O)c1c(Cl)cccc1Cl | ||
| Standard InChI: InChI=1S/C27H26Cl2N2O10S5/c1-45(37,38)24-9-8-22(44-24)26(35)30-10-11-42-43-15-16-4-2-5-17(12-16)46(39,40)31-20(13-23(33)34)21(32)14-41-27(36)25-18(28)6-3-7-19(25)29/h2-9,12,20,31H,10-11,13-15H2,1H3,(H,30,35)(H,33,34)/t20-/m0/s1 | ||
| HET Code: 160 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C27H26Cl2N2O10S5 | Mol. Weight: 767.9568 | logP: 4.3175 |
| HBD: 3 | HBA: 12 | |
| #Rotatable Bonds: 17 | TPSA: 190.08 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 163 | A | 30.15 | 10.17 | Acyloxymethyl Carbonyl |  |
Binding Affinity |
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