Ligand |
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| Ligand Name: 2-{[(2Z)-5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-2-imino-2,3-dihydro[1,2,4]triazolo[1,5-c]quinazolin-10-yl]amino}ethanol | ||
| HET ID: IK9 | PubChem: 51035661 | |
| DrugBank: - | ChEMBL: CHEMBL3310152 | |
| Canonical SMILES: OCCNc1cc(F)cc2c1c1nc(=N)[nH]n1c(n2)Cc1ccc2c(c1)OCO2 | ||
| Standard InChI: InChI=1S/C19H17FN6O3/c20-11-7-12(22-3-4-27)17-13(8-11)23-16(26-18(17)24-19(21)25-26)6-10-1-2-14-15(5-10)29-9-28-14/h1-2,5,7-8,22,27H,3-4,6,9H2,(H2,21,25) | ||
| Molecular Formula: C19H17FN6O3 | Mol. Weight: 396.3751 | Heavy Atoms: 29 |
| Charge: 0 | Is Chiral: False | logP: 1.7256 |
| HBD: 4 | HBA: 8 | TPSA: 120.55 |
| #Bonds: 34 | #Rotatable Bonds: 5 | Shape Complexity: 0.21052632 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| Binding MOAD | Ki : 179 nM |