Ligand |
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| Ligand Name: P-FLUORO-7-BENZYL GUANINE MONOPHOSPHATE | ||
| HET ID: MGV | PubChem: 135566347, 16750127 | |
| DrugBank: - | ChEMBL: CHEMBL1234308 | |
| Canonical SMILES: O[C@@H]1[C@H](O)[C@H](O[C@H]1n1c[n+](c2c1nc(N)[nH]c2=O)Cc1ccc(cc1)F)COP(=O)(O)O | ||
| Standard InChI: InChI=1S/C17H19FN5O8P/c18-9-3-1-8(2-4-9)5-22-7-23(14-11(22)15(26)21-17(19)20-14)16-13(25)12(24)10(31-16)6-30-32(27,28)29/h1-4,7,10,12-13,16,24-25H,5-6H2,(H4-,19,20,21,26,27,28,29)/p+1/t10-,12-,13-,16-/m1/s1 | ||
| Molecular Formula: C17H20FN5O8P+ | Mol. Weight: 472.34155 | Heavy Atoms: 32 |
| Charge: 1 | Is Chiral: True | logP: -0.9086 |
| HBD: 6 | HBA: 11 | TPSA: 206.84 |
| #Bonds: 40 | #Rotatable Bonds: 6 | Shape Complexity: 0.3529412 |
| Stereocomplexity: 0.23529412 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| BindingDB | Kd : 7510 nM, Kd : 8220 nM |
| Binding MOAD | Kd : 1960 nM |