Ligand |
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| Ligand Name: N-((3S,6R)-6-((S,E)-4-ETHOXYCARBONYL-1-((S)-2-OXOPYRROLIDIN-3-YL)BUT-3-EN-2-YLCARBAMOYL)-2,9-DIMETHYL-4-OXODEC-8-EN-3-YL)-5-METHYLISOXAZOLE-3-CARBOXAMIDE | ||
| Canonical SMILES: O=C1NCC[C@H]1C[C@@H](/C=C/C(=O)OCC)NC(=O)[C@H](CC=C(C)C)CC(=O)[C@H](C(C)C)NC(=O)c2cc(on2)C | ||
| Standard InChI: InChI=1S/C29H42N4O7/c1-7-39-25(35)11-10-22(15-21-12-13-30-27(21)36)31-28(37)20(9-8-17(2)3)16-24(34)26(18(4)5)32-29(38)23-14-19(6)40-33-23/h8,10-11,14,18,20-22,26H,7,9,12-13,15-16H2,1-6H3,(H,30,36)(H,31,37)(H,32,38)/b11-10+/t20-,21+,22-,26+/m1/s1 | ||
| HET Code: CY6 | PubChem: 10062715 | |
| DrugBank: - | ChEMBL: CHEMBL196635 | |
| Molecular Formula: C29H42N4O7 | Mol. Weight: 558.30536 | logP: 2.79942 |
| HBD: 3 | HBA: 8 | |
| #Rotatable Bonds: 15 | TPSA: 156.7 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 145 | A | 25.02 | 15.09 | Vinyl Carbonyl |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 70000 nM |
| BindingDB | IC50 : 70000 nM , IC50 : 800000 nM |