Ligand |
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| Ligand Name: Cyclostreptin | ||
| Canonical SMILES: O=C1O[C@H](CC2)[C@@H](C)C(O3)=C1[C@@H]([C@H]4[C@@]23C)[C@H]5[C@H]6[C@H](C=C(C)[C@H]5C4)[C@H](O)[C@@H](C)[C@@H]6O | ||
| Standard InChI: InChI=1S/C24H32O5/c1-9-7-13-17(21(26)11(3)20(13)25)16-12(9)8-14-18(16)19-22-10(2)15(28-23(19)27)5-6-24(14,4)29-22/h7,10-18,20-21,25-26H,5-6,8H2,1-4H3/t10-,11-,12-,13+,14+,15-,16-,17-,18+,20-,21+,24-/m1/s1 | ||
| HET Code: JHH | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C24H32O5 | Mol. Weight: 400.22498 | logP: 2.817 |
| HBD: 2 | HBA: 5 | |
| #Rotatable Bonds: 0 | TPSA: 75.99 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | HIS 229 | D | 108.93 | 3.68 | Vinyl Carbonyl |  |
Binding Affinity |
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