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GLASS

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Go to the GPCR, ligand, or experimental data tables.
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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	CHEMBL262125
Molecular formula	C36H40N10O4S2
IUPAC name	N-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-4-[[2-[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]acetyl]amino]butanamide
Molecular weight	740.902
Hydrogen bond acceptor	9
Hydrogen bond donor	6
XlogP	2.3
Synonyms	N-[2-(2-Guanidino-thiazol-4-ylmethylsulfanyl)-ethyl]-4-(2-{3-[3-((R)-1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-ureido]-phenyl}-acetylamino)-butyramide BDBM50287251
Inchi Key	DZXJXMVVPYPVPL-YTTGMZPUSA-N
Inchi ID	InChI=1S/C36H40N10O4S2/c1-46-28-14-6-5-13-27(28)31(24-10-3-2-4-11-24)43-32(33(46)49)44-35(50)41-25-12-7-9-23(19-25)20-30(48)39-16-8-15-29(47)40-17-18-51-21-26-22-52-36(42-26)45-34(37)38/h2-7,9-14,19,22,32H,8,15-18,20-21H2,1H3,(H,39,48)(H,40,47)(H2,41,44,50)(H4,37,38,42,45)/t32-/m0/s1
PubChem CID	44280029
ChEMBL	CHEMBL262125
IUPHAR	N/A
BindingDB	50287251
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	240.0 nM	, Bioorg. Med. Chem. Lett., (1996) 6:13:1421	BindingDB,ChEMBL

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