Ligand

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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
Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID Binding Affinity Binding Database Complex Card
cAMP-specific 3',5'-cyclic phosphodiesterase 4D Q08499 (PDE4D_HUMAN) Homo sapiens 1OYN IC50 : 550.0 nM PDBBind SHOW
cAMP-specific 3',5'-cyclic phosphodiesterase 4D Q08499 (PDE4D_HUMAN) Homo sapiens 1OYN IC50 : 550.0 nM Binding MOAD SHOW