Ligand |
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| Ligand Name: 3'-DEOXY-3'-BROMOACETAMIDO-THYMIDINE | ||
| Canonical SMILES: O=c1[nH]c(=O)n(cc1C)[C@H]2C[C@H](NC(=O)CBr)[C@H](O2)CO | ||
| Standard InChI: InChI=1S/C12H16BrN3O5/c1-6-4-16(12(20)15-11(6)19)10-2-7(8(5-17)21-10)14-9(18)3-13/h4,7-8,10,17H,2-3,5H2,1H3,(H,14,18)(H,15,19,20)/t7-,8+,10+/m0/s1 | ||
| HET Code: ADT | PubChem: 53871936 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C12H16BrN3O5 | Mol. Weight: 361.02734 | logP: -0.99548 |
| HBD: 3 | HBA: 6 | |
| #Rotatable Bonds: 4 | TPSA: 113.42 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | HIS 12 | A | None | 3.19 | Halomethyl Carbonyl |  |
Binding Affinity |
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