Ligand |
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| Ligand Name: (3S)-3-{[(5S,10aS)-2-[(2S)-4-carboxy-2-(2-phenylacetamido)butyl]-1,3-dioxo-1H,2H,3H,5H,7H,8H,9H,10H,10aH-[1,2,4]triazolo[1,2-a]cinnolin-5-yl]formamido}-5-(2,6-dichlorobenzoyloxy)-4-oxopentanoic acid | ||
| Canonical SMILES: OC(=O)CC[C@@H](Cn1c(=O)n2[C@H]3CCCCC3=C[C@@H](C(=O)N[C@@H](CC(O)=O)C(=O)COC(=O)c3c(Cl)cccc3Cl)n2c1=O)NC(=O)Cc1ccccc1 | ||
| Standard InChI: InChI=1S/C36H37Cl2N5O11/c37-23-10-6-11-24(38)32(23)34(51)54-19-28(44)25(17-31(48)49)40-33(50)27-16-21-9-4-5-12-26(21)42-35(52)41(36(53)43(27)42)18-22(13-14-30(46)47)39-29(45)15-20-7-2-1-3-8-20/h1-3,6-8,10-11,16,22,25-27H,4-5,9,12-15,17-19H2,(H,39,45)(H,40,50)(H,46,47)(H,48,49)/t22-,25-,26-,27-/m0/s1 | ||
| HET Code: B92 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C36H37Cl2N5O11 | Mol. Weight: 785.18665 | logP: 2.6924 |
| HBD: 4 | HBA: 12 | |
| #Rotatable Bonds: 16 | TPSA: 225.1 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 163 | A | 27.88 | 13.96 | Acyloxymethyl Carbonyl |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 13400 nM |