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BDBM50129260 CHEMBL3629735

SMILES: COc1cn(nc(-c2ccnn2-c2ccccc2)c1=O)-c1ccc2N(CC3CC3)C(=O)C(C)(C)c2c1F

InChI Key: InChIKey=GKNWEXDLAOKVLQ-UHFFFAOYSA-N

Data: 1 IC50

PDB links: 1 PDB ID matches this monomer.

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50129260   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50129260
PNG
(CHEMBL3629735)
Show SMILES COc1cn(nc(-c2ccnn2-c2ccccc2)c1=O)-c1ccc2N(CC3CC3)C(=O)C(C)(C)c2c1F
Show InChI InChI=1S/C28H26FN5O3/c1-28(2)23-19(32(27(28)36)15-17-9-10-17)11-12-20(24(23)29)33-16-22(37-3)26(35)25(31-33)21-13-14-30-34(21)18-7-5-4-6-8-18/h4-8,11-14,16-17H,9-10,15H2,1-3H3
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PDB
PubMed
n/an/a 0.0800n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human PDE10A2 expressed in COS-7 cells using [3H]cGMP as substrate assessed as substrate hydrolysis after 60 mins by scintillation prox...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)