Ligand |
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| Ligand Name: (3S)-1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-3-oxidanyl-3H-indol-2-one | ||
| Canonical SMILES: O=C1N(CN2CCN(Cc3ccc4OCOc4c3)CC2)c2ccccc2C1=O | ||
| Standard InChI: InChI=1S/C21H21N3O4/c25-20-16-3-1-2-4-17(16)24(21(20)26)13-23-9-7-22(8-10-23)12-15-5-6-18-19(11-15)28-14-27-18/h1-6,11H,7-10,12-14H2 | ||
| HET Code: 1VL | PubChem: 1966642 | |
| DrugBank: - | ChEMBL: CHEMBL3128211 | |
| Molecular Formula: C21H21N3O4 | Mol. Weight: 379.1532 | logP: 1.7199 |
| HBD: 0 | HBA: 6 | |
| #Rotatable Bonds: 4 | TPSA: 62.32 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 243 | A | 17.76 | 16.0 | Ketone |  |
Binding Affinity |
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