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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cholecystokinin receptor' and Ligand = 'BDBM50262816'   
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
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50262816
PNG
((4-(isoquinolin-3-yl)piperazin-1-yl)(1-(3-methoxyp...)
Show SMILES COc1cccc(c1)-n1cc(nc1-c1ccc(C)cc1)C(=O)N1CCN(CC1)c1cc2ccccc2cn1
Show InChI InChI=1S/C31H29N5O2/c1-22-10-12-23(13-11-22)30-33-28(21-36(30)26-8-5-9-27(19-26)38-2)31(37)35-16-14-34(15-17-35)29-18-24-6-3-4-7-25(24)20-32-29/h3-13,18-21H,14-17H2,1-2H3
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CCK1 receptor


Bioorg Med Chem Lett 18: 4393-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.057
BindingDB Entry DOI: 10.7270/Q2HH6JW0
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50262816
PNG
((4-(isoquinolin-3-yl)piperazin-1-yl)(1-(3-methoxyp...)
Show SMILES COc1cccc(c1)-n1cc(nc1-c1ccc(C)cc1)C(=O)N1CCN(CC1)c1cc2ccccc2cn1
Show InChI InChI=1S/C31H29N5O2/c1-22-10-12-23(13-11-22)30-33-28(21-36(30)26-8-5-9-27(19-26)38-2)31(37)35-16-14-34(15-17-35)29-18-24-6-3-4-7-25(24)20-32-29/h3-13,18-21H,14-17H2,1-2H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 8.40n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity against human CCK1 receptor


Bioorg Med Chem Lett 18: 4393-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.057
BindingDB Entry DOI: 10.7270/Q2HH6JW0
More data for this
Ligand-Target Pair