Ligand |
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| Ligand Name: SML-8-73-1 | ||
| Canonical SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OCCNC(=O)CCl)[C@@H](O)[C@H]1O | ||
| Standard InChI: InChI=1S/C14H21ClN6O12P2/c15-3-7(22)17-1-2-30-34(26,27)33-35(28,29)31-4-6-9(23)10(24)13(32-6)21-5-18-8-11(21)19-14(16)20-12(8)25/h5-6,9-10,13,23-24H,1-4H2,(H,17,22)(H,26,27)(H,28,29)(H3,16,19,20,25)/t6-,9-,10-,13-/m1/s1 | ||
| HET Code: Y9Z | PubChem: 136346978 | |
| DrugBank: - | ChEMBL: CHEMBL3958857 | |
| Molecular Formula: C14H21ClN6O12P2 | Mol. Weight: 562.03815 | logP: -2.0734 |
| HBD: 7 | HBA: 14 | |
| #Rotatable Bonds: 11 | TPSA: 270.67 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 12 | A | 95.57 | 9.64 | Halomethyl Carbonyl |  |
Binding Affinity |
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