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GPCR

Name	Gastrin/cholecystokinin type B receptor
Species	Homo sapiens (Human)
Gene	CCKBR
Synonym	CCK-B receptor CCK-B receptor {ECO:0000303\|PubMed:8415658} CCK-B/gastrin receptor CCK-BR gastrin/cholecystokinin type B receptor CCK2 receptor CCK2-R CHOLREC Cholecystokinin-2 receptor {ECO:0000303\|PubMed:11926817} cholecystokinin-2 receptor [ Show all ]
Disease	Diagnostic imaging Duodenal ulcers Gastroesophageal reflux disease Gastrointestinal disease Intestine cancer Medullary thyroid cancer Stomach disease Stomach ulcer Type 1 diabetes Ulcerative colitis Unspecified Anxiety disorder Caerulein stimulated gastric and pancreatic secretion Cancer [ Show all ]
Length	447
Amino acid sequence	MELLKLNRSVQGTGPGPGASLCRPGAPLLNSSSVGNLSCEPPRIRGAGTRELELAIRITLYAVIFLMSVGGNMLIIVVLGLSRRLRTVTNAFLLSLAVSDLLLAVACMPFTLLPNLMGTFIFGTVICKAVSYLMGVSVSVSTLSLVAIALERYSAICRPLQARVWQTRSHAARVIVATWLLSGLLMVPYPVYTVVQPVGPRVLQCVHRWPSARVRQTWSVLLLLLLFFIPGVVMAVAYGLISRELYLGLRFDGDSDSDSQSRVRNQGGLPGAVHQNGRCRPETGAVGEDSDGCYVQLPRSRPALELTALTAPGPGSGSRPTQAKLLAKKRVVRMLLVIVVLFFLCWLPVYSANTWRAFDGPGAHRALSGAPISFIHLLSYASACVNPLVYCFMHRRFRQACLETCARCCPRPPRARPRALPDEDPPTPSIASLSRLSYTTISTLGPG
UniProt	P32239
Protein Data Bank	N/A
GPCR-HGmod model	P32239
3D structure model	This predicted structure model is from GPCR-EXP P32239.
BioLiP	N/A
Therapeutic Target Database	T05849
ChEMBL	CHEMBL298
IUPHAR	77
DrugBank	BE0001158

Ligand

Name	BOC-TRP-MET-ASP-PHE-NH2
Molecular formula	C34H44N6O8S
IUPAC name	(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
Molecular weight	696.82
Hydrogen bond acceptor	9
Hydrogen bond donor	7
XlogP	2.3
Synonyms	BDBM50002477 ZINC4534207 3-{1-[1-butyl oxycarbonylamino-2-(1H-3-indolyl)ethylcarboxamido]-3-methylsulfanylpropylcarboxamido}-3-(1-carbamoyl-2-phenylethylcarbamoyl)propanoic acid 5235-21-2 DDROKKYSSQPXQO-FWEHEUNISA-N (6S,9S,12S)-6-((1H-indol-3-yl)methyl)-12-((S)-1-amino-1-oxo-3-phenylpropan-2-ylcarbamoyl)-2,2-dimethyl-9-(2-(methylthio)ethyl)-4,7,10-trioxo-3-oxa-5,8,11-triazatetradecan-14-oic acid Boc tetragastrin 3-{2-[2-tert-Butoxycarbonylamino-3-(1H-indol-3-yl)-propionylamino]-4-methylsulfanyl-butyrylamino}-N-(1-carbamoyl-2-phenyl-ethyl)-succinamic acid AKOS027382252 SCHEMBL11568613 (S)-3-{(S)-2-[(S)-2-tert-Butoxycarbonylamino-3-(1H-indol-3-yl)-propionylamino]-4-methylsulfanyl-butyrylamino}-N-((S)-1-carbamoyl-2-phenyl-ethyl)-succinamic acid Boc-CCK-4 CHEMBL64605 [ Show all ]
Inchi Key	DDROKKYSSQPXQO-FWEHEUNISA-N
Inchi ID	InChI=1S/C34H44N6O8S/c1-34(2,3)48-33(47)40-26(17-21-19-36-23-13-9-8-12-22(21)23)31(45)37-24(14-15-49-4)30(44)39-27(18-28(41)42)32(46)38-25(29(35)43)16-20-10-6-5-7-11-20/h5-13,19,24-27,36H,14-18H2,1-4H3,(H2,35,43)(H,37,45)(H,38,46)(H,39,44)(H,40,47)(H,41,42)/t24-,25-,26-,27-/m0/s1
PubChem CID	13178389
ChEMBL	CHEMBL64605
IUPHAR	N/A
BindingDB	50002477
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	25.0 nM	, Bioorg. Med. Chem. Lett., (1993) 3:5:855, PMID1375964, PMID1992147, Bioorg. Med. Chem. Lett., (1997) 7:7:855, PMID1700123	BindingDB,ChEMBL
Ki	42.0 nM	PMID11020275	BindingDB,ChEMBL

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