Ligand |
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| Ligand Name: N-[2-({[5-(DIMETHYLAMINO)NAPHTHALEN-1-YL]SULFONYL}AMINO)ETHYL]-2-IODOACETAMIDE | ||
| Canonical SMILES: CN(C)c1cccc(c12)c(ccc2)S(=O)(=O)NCCNC(=O)CI | ||
| Standard InChI: InChI=1S/C16H20IN3O3S/c1-20(2)14-7-3-6-13-12(14)5-4-8-15(13)24(22,23)19-10-9-18-16(21)11-17/h3-8,19H,9-11H2,1-2H3,(H,18,21) | ||
| HET Code: 420 | PubChem: 49866503 | |
| DrugBank: - | ChEMBL: CHEMBL1230210 | |
| Molecular Formula: C16H20IN3O3S | Mol. Weight: 461.027 | logP: 1.7353 |
| HBD: 2 | HBA: 4 | |
| #Rotatable Bonds: 7 | TPSA: 78.51 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 59 | F | 19.56 | 11.83 | Halomethyl Carbonyl |  |
Binding Affinity |
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