Ligand |
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| Ligand Name: carmaphycin analogue 6 | ||
| Canonical SMILES: CCCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)N[C@@H](CC(C)C)C(=O)/C(C)=C\C | ||
| Standard InChI: InChI=1S/C28H50N4O5/c1-10-12-13-14-23(33)31-25(19(5)6)28(37)29-21(15-16-24(34)32(8)9)27(36)30-22(17-18(3)4)26(35)20(7)11-2/h11,18-19,21-22,25H,10,12-17H2,1-9H3,(H,29,37)(H,30,36)(H,31,33)/b20-11-/t21-,22-,25-/m0/s1 | ||
| HET Code: EC6 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C28H50N4O5 | Mol. Weight: 522.3781 | logP: 3.1269 |
| HBD: 3 | HBA: 5 | |
| #Rotatable Bonds: 17 | TPSA: 124.68 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Cyclohemiaminoacetalization | THR 1 | K | 27.09 | - | Vinyl Carbonyl |  |
Binding Affinity |
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