Ligand |
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| Ligand Name: TNP-470 | ||
| Canonical SMILES: CC(C)=CC[C@@H](O1)[C@@]1(C)[C@H]([C@]2(C)O)[C@H](OC)[C@@H](CC2)OC(=O)NC(=O)CCl | ||
| Standard InChI: InChI=1S/C19H30ClNO6/c1-11(2)6-7-13-19(4,27-13)16-15(25-5)12(8-9-18(16,3)24)26-17(23)21-14(22)10-20/h6,12-13,15-16,24H,7-10H2,1-5H3,(H,21,22,23)/t12-,13-,15-,16+,18-,19+/m1/s1 | ||
| HET Code: TN4 | PubChem: 5326425 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C19H30ClNO6 | Mol. Weight: 403.17618 | logP: 2.5364 |
| HBD: 2 | HBA: 6 | |
| #Rotatable Bonds: 6 | TPSA: 97.39 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | HIS 231 | A | 64.24 | 0.42 | Halomethyl Carbonyl |  |
Binding Affinity |
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