Ligand |
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| Ligand Name: KYT-36 | ||
| Canonical SMILES: CN(NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)C(=O)NCc1ccccc1)c1ccccc1 | ||
| Standard InChI: InChI=1S/C34H42N6O6/c1-40(27-17-9-4-10-18-27)39-30(41)21-20-29(38-34(45)46-24-26-15-7-3-8-16-26)32(43)37-28(19-11-12-22-35)31(42)33(44)36-23-25-13-5-2-6-14-25/h2-10,13-18,28-29H,11-12,19-24,35H2,1H3,(H,36,44)(H,37,43)(H,38,45)(H,39,41)/t28-,29-/m0/s1 | ||
| HET Code: H8E | PubChem: 11273632 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C34H42N6O6 | Mol. Weight: 630.3166 | logP: 2.7285 |
| HBD: 5 | HBA: 8 | |
| #Rotatable Bonds: 18 | TPSA: 171.96 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 477 | A | 32.43 | - | Ketone |  |
Binding Affinity |
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