Ligand |
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| Ligand Name: 2-amino-5-(1,3-benzodioxol-5-ylmethyl)[1,2,4]triazolo[1,5-c]quinazoline-8-sulfonamide | ||
| HET ID: W2D | PubChem: 51036678 | |
| DrugBank: - | ChEMBL: CHEMBL3309989 | |
| Canonical SMILES: Nc1nn2c(n1)c1ccc(cc1nc2Cc1ccc2c(c1)OCO2)S(=O)(=O)N | ||
| Standard InChI: InChI=1S/C17H14N6O4S/c18-17-21-16-11-3-2-10(28(19,24)25)7-12(11)20-15(23(16)22-17)6-9-1-4-13-14(5-9)27-8-26-13/h1-5,7H,6,8H2,(H2,18,22)(H2,19,24,25) | ||
| Molecular Formula: C17H14N6O4S | Mol. Weight: 398.39587 | Heavy Atoms: 28 |
| Charge: 0 | Is Chiral: False | logP: 3.1889 |
| HBD: 2 | HBA: 10 | TPSA: 156.1 |
| #Bonds: 32 | #Rotatable Bonds: 3 | Shape Complexity: 0.11764706 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| BindingDB | Ki : 88 nM |
| Binding MOAD | Ki : 88 nM |