Ligand |
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| Ligand Name: (3S)-3-{[(5S)-2-{2-[(1H-1,3-benzodiazol-5-yl)formamido]ethyl}-7-(cyclohexylmethyl)-1,3-dioxo-1H,2H,3H,5H,8H-[1,2,4]triazolo[1,2-a]pyridazin-5-yl]formamido}-5-(2,6-dichlorobenzoyloxy)-4-oxopentanoic acid | ||
| Canonical SMILES: OC(=O)C[C@H](NC(=O)[C@@H]1C=C(CC2CCCCC2)Cn2n1c(=O)n(CCNC(=O)c1ccc3[nH]cnc3c1)c2=O)C(=O)COC(=O)c1c(Cl)cccc1Cl | ||
| Standard InChI: InChI=1S/C36H37Cl2N7O9/c37-23-7-4-8-24(38)31(23)34(51)54-18-29(46)27(16-30(47)48)42-33(50)28-14-21(13-20-5-2-1-3-6-20)17-44-35(52)43(36(53)45(28)44)12-11-39-32(49)22-9-10-25-26(15-22)41-19-40-25/h4,7-10,14-15,19-20,27-28H,1-3,5-6,11-13,16-18H2,(H,39,49)(H,40,41)(H,42,50)(H,47,48)/t27-,28-/m0/s1 | ||
| HET Code: B93 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C36H37Cl2N7O9 | Mol. Weight: 781.203 | logP: 3.2617 |
| HBD: 4 | HBA: 12 | |
| #Rotatable Bonds: 14 | TPSA: 216.48 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 360 | A | 30.85 | 13.79 | Acyloxymethyl Carbonyl |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 6440 nM |