Ligand |
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| Ligand Name: (3S)-3-{[(5S,8R)-2-(3-carboxypropyl)-8-{2-[2-(4-chlorophenyl)acetamido]ethyl}-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)CCCn1c(=O)n2[C@H](CCNC(=O)Cc3ccc(Cl)cc3)C=C[C@@H](C(=O)N[C@@H](CC(O)=O)C(=O)COC(=O)c3c(Cl)cccc3Cl)n2c1=O | ||
| Standard InChI: InChI=1S/C33H32Cl3N5O11/c34-19-8-6-18(7-9-19)15-26(43)37-13-12-20-10-11-24(41-33(51)39(32(50)40(20)41)14-2-5-27(44)45)30(48)38-23(16-28(46)47)25(42)17-52-31(49)29-21(35)3-1-4-22(29)36/h1,3-4,6-11,20,23-24H,2,5,12-17H2,(H,37,43)(H,38,48)(H,44,45)(H,46,47)/t20-,23-,24-/m0/s1 | ||
| HET Code: B94 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C33H32Cl3N5O11 | Mol. Weight: 779.1164 | logP: 2.4231 |
| HBD: 4 | HBA: 12 | |
| #Rotatable Bonds: 17 | TPSA: 225.1 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 360 | A | 30.38 | 13.95 | Acyloxymethyl Carbonyl |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 1320 nM |
| Binding MOAD | Ki : 1320 nM |