Ligand |
||
 | ||
| Ligand Name: ROLIPRAM | ||
| HET ID: ROL | PubChem: 448055 | |
| DrugBank: DB01954 | ChEMBL: CHEMBL430893 | |
| Canonical SMILES: COc1ccc(cc1OC1CCCC1)[C@@H]1CNC(=O)C1 | ||
| Standard InChI: InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)/t12-/m0/s1 | ||
| Molecular Formula: C16H21NO3 | Mol. Weight: 275.34283 | Heavy Atoms: 20 |
| Charge: 0 | Is Chiral: True | logP: 2.9489 |
| HBD: 1 | HBA: 4 | TPSA: 47.56 |
| #Bonds: 23 | #Rotatable Bonds: 4 | Shape Complexity: 0.5625 |
| Stereocomplexity: 0.0625 | Ligand Type: Small Molecule | |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 550 nM |
| Binding MOAD | IC50 : 550 nM |