Ligand |
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| Ligand Name: 16-epi-Vellosimine | ||
| Canonical SMILES: C/C=C([C@@H]12)/CN3[C@@H](C2)c4c(C[C@H]3[C@H]1C=O)c5c([nH]4)cccc5 | ||
| Standard InChI: InChI=1S/C19H20N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,10,13,15,17-18,20H,7-9H2,1H3/b11-2-/t13-,15-,17-,18-/m0/s1 | ||
| HET Code: EVS | PubChem: 11335328 | |
| DrugBank: - | ChEMBL: CHEMBL1232599 | |
| Molecular Formula: C19H20N2O | Mol. Weight: 292.15756 | logP: 3.2306 |
| HBD: 1 | HBA: 2 | |
| #Rotatable Bonds: 1 | TPSA: 36.1 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | SER 87 | A | 42.61 | - | Aldehyde |  |
Binding Affinity |
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