Ligand |
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| Ligand Name: NAD⁺ | ||
| Canonical SMILES: NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O | ||
| Standard InChI: InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 | ||
| HET Code: AR6 | PubChem: 5893 | |
| DrugBank: - | ChEMBL: CHEMBL3039307 | |
| Molecular Formula: C21H28N7O14P2+ | Mol. Weight: 664.1164 | logP: -3.0159 |
| HBD: 8 | HBA: 17 | |
| #Rotatable Bonds: 11 | TPSA: 318.26 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | ARG 177 | B | 84.32 | 12.49 | Aminium Ion |  |
Binding Affinity |
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