Ligand |
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| Ligand Name: B4Z inhibitor | ||
| Canonical SMILES: NC(=O)CC[C@@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C | ||
| Standard InChI: InChI=1S/C24H42N6O6/c1-13(2)11-17(21(33)28-16(12-25)9-10-18(26)31)29-22(34)19(14(3)4)30-20(32)15(5)27-23(35)36-24(6,7)8/h13-17,19H,9-11H2,1-8H3,(H2,26,31)(H,27,35)(H,28,33)(H,29,34)(H,30,32)/t15-,16-,17-,19-/m0/s1 | ||
| HET Code: 0JU | PubChem: 71571221 | |
| DrugBank: - | ChEMBL: CHEMBL2316338 | |
| Molecular Formula: C24H42N6O6 | Mol. Weight: 510.3166 | logP: 0.84518 |
| HBD: 5 | HBA: 7 | |
| #Rotatable Bonds: 13 | TPSA: 192.51 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | CYS 145 | A | 9.0 | 13.81 | Nitrile |  |
Binding Affinity |
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