Ligand |
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| Ligand Name: BCL-1-(S) | ||
| Canonical SMILES: [O-][N+](=O)c1ccc(cc1)O[P@@](=O)(CCCCCC)OC[C@@H](C)Cc2ccccc2 | ||
| Standard InChI: InChI=1S/C22H30NO5P/c1-3-4-5-9-16-29(26,28-22-14-12-21(13-15-22)23(24)25)27-18-19(2)17-20-10-7-6-8-11-20/h6-8,10-15,19H,3-5,9,16-18H2,1-2H3/t19-,29+/m0/s1 | ||
| HET Code: 2HS | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C22H30NO5P | Mol. Weight: 419.18616 | logP: 6.6424 |
| HBD: 0 | HBA: 5 | |
| #Rotatable Bonds: 13 | TPSA: 78.67 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Phosphorylation | SER 87 | X | 12.69 | - | Phosphonate |  |
Binding Affinity |
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