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GLASS

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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	CHEMBL332263
Molecular formula	C41H54N6O7
IUPAC name	4-[[(2S)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-6-[(2-methylphenyl)carbamoylamino]hexyl]amino]-4-oxobutanoic acid
Molecular weight	742.918
Hydrogen bond acceptor	7
Hydrogen bond donor	7
XlogP	4.9
Synonyms	BDBM50422046 4-[[(S)-6-[[[(2-Methylphenyl)amino]carbonyl]amino]-2-[[N-[[(adamantan-2-yl)oxy]carbonyl]-alpha-methyl-D-tryptophyl]amino]hexyl]amino]-4-oxobutanoic acid
Inchi Key	DILLUBXISCIMIT-BUNKCQSQSA-N
Inchi ID	InChI=1S/C41H54N6O7/c1-25-9-3-5-12-33(25)46-39(52)42-16-8-7-10-31(24-44-35(48)14-15-36(49)50)45-38(51)41(2,22-30-23-43-34-13-6-4-11-32(30)34)47-40(53)54-37-28-18-26-17-27(20-28)21-29(37)19-26/h3-6,9,11-13,23,26-29,31,37,43H,7-8,10,14-22,24H2,1-2H3,(H,44,48)(H,45,51)(H,47,53)(H,49,50)(H2,42,46,52)/t26?,27?,28?,29?,31-,37?,41+/m0/s1
PubChem CID	11765552
ChEMBL	CHEMBL332263
IUPHAR	N/A
BindingDB	50422046
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has more than 5 hydrogen bond donor. This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
IC50	60.0 nM	PMID7650691	BindingDB
IC50	60.26 nM	PMID7650691	ChEMBL

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