Ligand

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Ligand Name:   6-{[(1S)-1-(4-chlorophenyl)ethyl]amino}-1-cyclopentyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
HET ID:   49D PubChem:   135567003
DrugBank:   - ChEMBL:   -
Canonical SMILES:   Clc1ccc(cc1)[C@@H](Nc1[nH]c(=O)c2c(n1)n(nc2)C1CCCC1)C
Standard InChI:   InChI=1S/C18H20ClN5O/c1-11(12-6-8-13(19)9-7-12)21-18-22-16-15(17(25)23-18)10-20-24(16)14-4-2-3-5-14/h6-11,14H,2-5H2,1H3,(H2,21,22,23,25)/t11-/m0/s1
Molecular Formula:   C18H20ClN5O Mol. Weight:   357.8373 Heavy Atoms:   25
Charge:   0 Is Chiral:   True logP:   4.1342
HBD:   2 HBA:   5 TPSA:   75.6
#Bonds:   30 #Rotatable Bonds:   4 Shape Complexity:   0.3888889
Stereocomplexity:   0.055555556
Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID Binding Affinity Binding Database Complex Card
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 (PDE9A_HUMAN) Homo sapiens 4Y86 IC50 : 11.0 nM Binding MOAD SHOW