Ligand |
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| Ligand Name: 6-[(4-methyl-1,4-diazepan-1-yl)methyl]quinoline | ||
| HET ID: 5R9 | PubChem: 102596393 | |
| DrugBank: - | ChEMBL: CHEMBL3765077 | |
| Canonical SMILES: CN1CCCN(CC1)Cc1ccc2c(c1)cccn2 | ||
| Standard InChI: InChI=1S/C16H21N3/c1-18-8-3-9-19(11-10-18)13-14-5-6-16-15(12-14)4-2-7-17-16/h2,4-7,12H,3,8-11,13H2,1H3 | ||
| Molecular Formula: C16H21N3 | Mol. Weight: 255.35805 | Heavy Atoms: 19 |
| Charge: 0 | Is Chiral: False | logP: 2.2481 |
| HBD: 0 | HBA: 3 | TPSA: 19.37 |
| #Bonds: 21 | #Rotatable Bonds: 2 | Shape Complexity: 0.4375 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| BindingDB | Kd : 4000 nM, Kd : 3900 nM |
| Binding MOAD | IC50 : 3900 nM |