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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	CHEMBL3144566
Molecular formula	C44H55N7O13S
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]-6-[3-(4-sulfooxyphenyl)propanoylamino]hexanoyl]amino]-4-oxobutanoic acid
Molecular weight	922.02
Hydrogen bond acceptor	13
Hydrogen bond donor	9
XlogP	2.9
Synonyms	N/A
Inchi Key	BQVCVSOFZLBWOX-ZYADHFCISA-N
Inchi ID	InChI=1S/C44H55N7O13S/c1-44(2,3)63-43(59)51-35(24-29-26-47-32-14-8-7-13-31(29)32)41(57)48-33(15-9-10-22-46-37(52)21-18-27-16-19-30(20-17-27)64-65(60,61)62)40(56)50-36(25-38(53)54)42(58)49-34(39(45)55)23-28-11-5-4-6-12-28/h4-8,11-14,16-17,19-20,26,33-36,47H,9-10,15,18,21-25H2,1-3H3,(H2,45,55)(H,46,52)(H,48,57)(H,49,58)(H,50,56)(H,51,59)(H,53,54)(H,60,61,62)/t33-,34-,35-,36-/m0/s1
PubChem CID	14991538
ChEMBL	CHEMBL3144566
IUPHAR	N/A
BindingDB	N/A
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has more than 5 hydrogen bond donor. This ligand has more than 10 hydrogen bond acceptor. This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
IC50	4800.0 nM	PMID1375964	ChEMBL

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