Ligand |
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| Ligand Name: TLCK | ||
| Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N[C@@H](CCCCN)C(=O)CCl | ||
| Standard InChI: InChI=1S/C14H21ClN2O3S/c1-11-5-7-12(8-6-11)21(19,20)17-13(14(18)10-15)4-2-3-9-16/h5-8,13,17H,2-4,9-10,16H2,1H3/t13-/m0/s1 | ||
| HET Code: TCK | PubChem: 73094 | |
| DrugBank: DB08603 | ChEMBL: CHEMBL466465 | |
| Molecular Formula: C14H21ClN2O3S | Mol. Weight: 332.09613 | logP: 1.57882 |
| HBD: 2 | HBA: 4 | |
| #Rotatable Bonds: 9 | TPSA: 89.26 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Composite Reaction | HIS 57 | A | 98.16 | 5.34 | Halomethyl Carbonyl |  |
| Composite Reaction | SER 194 | A | 9.14 | - | Halomethyl Carbonyl | |
Binding Affinity |
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