Ligand |
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| Ligand Name: 3-bromo-5-[(4-pyrrolidin-1-ylpiperidin-1-yl)carbonyl]pyridine | ||
| HET ID: P8H | PubChem: 46931242 | |
| DrugBank: - | ChEMBL: CHEMBL1235119 | |
| Canonical SMILES: Brc1cncc(c1)C(=O)N1CCC(CC1)N1CCCC1 | ||
| Standard InChI: InChI=1S/C15H20BrN3O/c16-13-9-12(10-17-11-13)15(20)19-7-3-14(4-8-19)18-5-1-2-6-18/h9-11,14H,1-8H2 | ||
| Molecular Formula: C15H20BrN3O | Mol. Weight: 338.2428 | Heavy Atoms: 20 |
| Charge: 0 | Is Chiral: False | logP: 2.4203 |
| HBD: 0 | HBA: 4 | TPSA: 36.44 |
| #Bonds: 22 | #Rotatable Bonds: 3 | Shape Complexity: 0.6 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Kd : 5000 nM |
| BindingDB | IC50 : 21000 nM |