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GLASS

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Go to the GPCR, ligand, or experimental data tables.
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GPCR

Name	Cholecystokinin receptor type A
Species	Homo sapiens (Human)
Gene	CCKAR
Synonym	cholecystokinin-1 receptor CCK1-R CCK1 receptor CCK-AR CCK-A receptor cholecystokinin receptor type A [ Show all ]
Disease	Pancreatic cancer; Obesity Eating disorder Pancreatic disease Gallstone prophylaxis; Obesity Gastrointestinal disease Obesity Obesity; Eating disorders Bladder disease Dyspepsia [ Show all ]
Length	428
Amino acid sequence	MDVVDSLLVNGSNITPPCELGLENETLFCLDQPRPSKEWQPAVQILLYSLIFLLSVLGNTLVITVLIRNKRMRTVTNIFLLSLAVSDLMLCLFCMPFNLIPNLLKDFIFGSAVCKTTTYFMGTSVSVSTFNLVAISLERYGAICKPLQSRVWQTKSHALKVIAATWCLSFTIMTPYPIYSNLVPFTKNNNQTANMCRFLLPNDVMQQSWHTFLLLILFLIPGIVMMVAYGLISLELYQGIKFEASQKKSAKERKPSTTSSGKYEDSDGCYLQKTRPPRKLELRQLSTGSSSRANRIRSNSSAANLMAKKRVIRMLIVIVVLFFLCWMPIFSANAWRAYDTASAERRLSGTPISFILLLSYTSSCVNPIIYCFMNKRFRLGFMATFPCCPNPGPPGARGEVGEEEEGGTTGASLSRFSYSHMSASVPPQ
UniProt	P32238
Protein Data Bank	1d6g
GPCR-HGmod model	P32238
3D structure model	This structure is from PDB ID 1d6g.
BioLiP	BL0007611
Therapeutic Target Database	T28330
ChEMBL	CHEMBL1901
IUPHAR	76
DrugBank	BE0000402

Ligand

Name	CHEMBL2017824
Molecular formula	C38H34N6O2
IUPAC name	4-(1H-indol-3-ylmethyl)-6-[2-oxo-2-(2-phenylpiperidin-1-yl)ethyl]-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one
Molecular weight	606.73
Hydrogen bond acceptor	4
Hydrogen bond donor	1
XlogP	5.8
Synonyms	BDBM50380733
Inchi Key	BOSVNAQHOMRMEL-UHFFFAOYSA-N
Inchi ID	InChI=1S/C38H34N6O2/c45-35(42-22-12-11-19-32(42)26-13-3-1-4-14-26)25-43-33-20-9-10-21-34(33)44-36(27-15-5-2-6-16-27)40-41-37(44)30(38(43)46)23-28-24-39-31-18-8-7-17-29(28)31/h1-10,13-18,20-21,24,30,32,39H,11-12,19,22-23,25H2
PubChem CID	70685411
ChEMBL	CHEMBL2017824
IUPHAR	N/A
BindingDB	50380733
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons. This ligand has a partition coefficient log P greater than 5.

Experimental Data

Parameter	Value	Reference	Database source
EC50	1670.0 nM	PMID22424974	BindingDB,ChEMBL
Efficacy	87.0 %	PMID22424974	ChEMBL
IC50	248.0 nM	PMID22424974	BindingDB,ChEMBL

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