Ligand |
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| Ligand Name: 7-BENZYL GUANINE MONOPHOSPHATE | ||
| HET ID: MGQ | PubChem: 135566346, 13872081 | |
| DrugBank: - | ChEMBL: CHEMBL1234304 | |
| Canonical SMILES: O[C@@H]1[C@H](O)[C@H](O[C@H]1n1c[n+](c2c1nc(N)[nH]c2=O)Cc1ccccc1)COP(=O)(O)O | ||
| Standard InChI: InChI=1S/C17H20N5O8P/c18-17-19-14-11(15(25)20-17)21(6-9-4-2-1-3-5-9)8-22(14)16-13(24)12(23)10(30-16)7-29-31(26,27)28/h1-5,8,10,12-13,16,23-24H,6-7H2,(H4-,18,19,20,25,26,27,28)/p+1/t10-,12-,13-,16-/m1/s1 | ||
| Molecular Formula: C17H21N5O8P+ | Mol. Weight: 454.3511 | Heavy Atoms: 31 |
| Charge: 1 | Is Chiral: True | logP: -1.0477 |
| HBD: 6 | HBA: 11 | TPSA: 206.84 |
| #Bonds: 39 | #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 : 790 nM, Kd : 1320 nM, Kd : 15500 nM, Kd : 26800 nM |
| Binding MOAD | Kd : 6950 nM |