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PDB code 5DH5

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 2 hits Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
3',5'-cyclic phosphodiesterase

  (342/344 > 99%)
(Homo sapiens (Human))
BDBM147134
PNG
(US8957077, J-5)
Show SMILES Cn1cc(CNc2cc(OC[C@H]3C[C@@H]3c3ccccn3)nc3ccnn23)cn1
Show InChI InChI=1S/C20H21N7O/c1-26-12-14(11-24-26)10-22-19-9-20(25-18-5-7-23-27(18)19)28-13-15-8-16(15)17-4-2-3-6-21-17/h2-7,9,11-12,15-16,22H,8,10,13H2,1H3/t15-,16+/m1/s1
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PDB
PubMed
0.230n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PDE10A (unknown origin) by IMAP assay


Bioorg Med Chem Lett 26: 126-32 (2016)


BindingDB Entry DOI: 10.7270/Q2NP27FW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A

  (342/344 > 99%)
(Homo sapiens (Human))
BDBM147134
PNG
(US8957077, J-5)
Show SMILES Cn1cc(CNc2cc(OC[C@H]3C[C@@H]3c3ccccn3)nc3ccnn23)cn1
Show InChI InChI=1S/C20H21N7O/c1-26-12-14(11-24-26)10-22-19-9-20(25-18-5-7-23-27(18)19)28-13-15-8-16(15)17-4-2-3-6-21-17/h2-7,9,11-12,15-16,22H,8,10,13H2,1H3/t15-,16+/m1/s1
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US Patent
0.320n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following exper...


US Patent US8957077 (2015)


BindingDB Entry DOI: 10.7270/Q29G5KHW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

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* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output