Ligand |
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| Ligand Name: 1-methyl-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide | ||
| HET ID: CWB | PubChem: 5284566 | |
| DrugBank: DB00889 | ChEMBL: CHEMBL1290003 | |
| Canonical SMILES: CN1[C@@H]2CCC[C@H]1C[C@H](C2)NC(=O)c1nn(c2c1cccc2)C | ||
| Standard InChI: InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)/t12-,13+,14- | ||
| Molecular Formula: C18H24N4O | Mol. Weight: 312.40936 | Heavy Atoms: 23 |
| Charge: 0 | Is Chiral: True | logP: 2.6472 |
| HBD: 1 | HBA: 5 | TPSA: 50.16 |
| #Bonds: 29 | #Rotatable Bonds: 3 | Shape Complexity: 0.5555556 |
| Stereocomplexity: 0.16666667 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Kd : 22 nM |
| Binding MOAD | Kd : 22 nM |