Ligand |
||
 | ||
| Ligand Name: cerulenin | ||
| Canonical SMILES: O=C(N)[C@@H]1O[C@@H]1C(=O)CC/C=C/C/C=C/C | ||
| Standard InChI: InChI=1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/b3-2+,6-5+/t10-,11-/m1/s1 | ||
| HET Code: CER | PubChem: 5282054 | |
| DrugBank: DB01034 | ChEMBL: CHEMBL45627 | |
| Molecular Formula: C12H17NO3 | Mol. Weight: 223.12085 | logP: 1.1108 |
| HBD: 1 | HBA: 3 | |
| #Rotatable Bonds: 7 | TPSA: 72.69 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Epoxide Opening | CYS 163 | A | 17.52 | 15.25 | Epoxide |  |
Binding Affinity |
||
- |