Ligand |
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| Ligand Name: 5-methyl-7-oxo-6-(propan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile | ||
| HET ID: 6E8 | PubChem: 82273434 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: N#Cc1cnn2c1[nH]c(C)c(c2=O)C(C)C | ||
| Standard InChI: InChI=1S/C11H12N4O/c1-6(2)9-7(3)14-10-8(4-12)5-13-15(10)11(9)16/h5-6,14H,1-3H3 | ||
| Molecular Formula: C11H12N4O | Mol. Weight: 216.23918 | Heavy Atoms: 16 |
| Charge: 0 | Is Chiral: False | logP: 1.32608 |
| HBD: 1 | HBA: 4 | TPSA: 73.95 |
| #Bonds: 18 | #Rotatable Bonds: 1 | Shape Complexity: 0.4 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
|
| Database Name | Value |
| BindingDB | Kd : 27 nM, Kd : 20 nM, Kd : 1500 nM, Kd : 490 nM |
| Binding MOAD | Kd : 27 nM |