Ligand |
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| Ligand Name: 1-[(1S)-1-(chloromethyl)-5-hydroxy-1H,2H,3H-benzo[e]indol-3-yl]hexan-1-one | ||
| Canonical SMILES: CCCCCC(=O)N1C[C@@H](CCl)c(c12)c3c(c(c2)O)cccc3 | ||
| Standard InChI: InChI=1S/C19H22ClNO2/c1-2-3-4-9-18(23)21-12-13(11-20)19-15-8-6-5-7-14(15)17(22)10-16(19)21/h5-8,10,13,22H,2-4,9,11-12H2,1H3/t13-/m1/s1 | ||
| HET Code: K9P | PubChem: 71769973 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C19H22ClNO2 | Mol. Weight: 331.1339 | logP: 4.7947 |
| HBD: 1 | HBA: 2 | |
| #Rotatable Bonds: 5 | TPSA: 40.54 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 301 | A | 15.49 | 14.79 | Alkyl Halide |  |
Binding Affinity |
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