Ligand |
||
 | ||
| Ligand Name: 2-[(1R,3R,7E,17beta)-1,3-Dihydroxy-2-methylidene-9,10-secoestra-5,7-dien-17-yl]-oct-6-en-4-yn-3-one | ||
| Canonical SMILES: C/C=C/C#CC(=O)[C@@H](C)[C@H]1CC[C@H]([C@@]12C)/C(CCC2)=C/C=C3\C[C@@H](O)C(=C)[C@H](O)C3 | ||
| Standard InChI: InChI=1S/C27H36O3/c1-5-6-7-10-24(28)18(2)22-13-14-23-21(9-8-15-27(22,23)4)12-11-20-16-25(29)19(3)26(30)17-20/h5-6,11-12,18,22-23,25-26,29-30H,3,8-9,13-17H2,1-2,4H3/b6-5+,21-12+/t18-,22+,23-,25+,26+,27+/m0/s1 | ||
| HET Code: 9KX | PubChem: 134693766 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C27H36O3 | Mol. Weight: 408.26645 | logP: 4.9121 |
| HBD: 2 | HBA: 3 | |
| #Rotatable Bonds: 3 | TPSA: 57.53 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | HIS 301 | A | 41.74 | 1.25 | Propargyl Carbonyl |  |
Binding Affinity |
||
- |