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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	CHEMBL286908
Molecular formula	C35H38N10O4S2
IUPAC name	N-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-3-[[2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]propanamide
Molecular weight	726.875
Hydrogen bond acceptor	9
Hydrogen bond donor	6
XlogP	2.4
Synonyms	BDBM50287259 N-[2-(2-Guanidino-thiazol-4-ylmethylsulfanyl)-ethyl]-3-{2-[2-oxo-5-phenyl-3-(3-m-tolyl-ureido)-2,3-dihydro-benzo[e][1,4]diazepin-1-yl]-acetylamino}-propionamide
Inchi Key	RLQPQVFXNUEGBZ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C35H38N10O4S2/c1-22-8-7-11-24(18-22)40-34(49)43-31-32(48)45(27-13-6-5-12-26(27)30(42-31)23-9-3-2-4-10-23)19-29(47)38-15-14-28(46)39-16-17-50-20-25-21-51-35(41-25)44-33(36)37/h2-13,18,21,31H,14-17,19-20H2,1H3,(H,38,47)(H,39,46)(H2,40,43,49)(H4,36,37,41,44)
PubChem CID	44280714
ChEMBL	CHEMBL286908
IUPHAR	N/A
BindingDB	50287259
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	75.0 nM	, Bioorg. Med. Chem. Lett., (1996) 6:13:1421	BindingDB,ChEMBL

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