Zhang Lab

National University of Singapore

Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only

Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

GLASS

You can:

Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
Go to the GPCR page and check other ligands which interact with it.
Go to the ligand page and check other GPCRs which it interacts with.
Go back to previous page.

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	CHEMBL33819
Molecular formula	C43H49N7O6
IUPAC name	2-[[2-[3-[1-methyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-5-yl]phenoxy]acetyl]amino]-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]acetamide
Molecular weight	759.908
Hydrogen bond acceptor	8
Hydrogen bond donor	4
XlogP	5.2
Synonyms	2-{3-[1-Methyl-2-oxo-3-(3-m-tolyl-ureido)-2,3-dihydro-1H-benzo[e][1,4]diazepin-5-yl]-phenoxy}-N-{[3-(3-piperidin-1-ylmethyl-phenoxy)-propylcarbamoyl]-methyl}-acetamide BDBM50287243
Inchi Key	KBPBCEDQPUACDU-UHFFFAOYSA-N
Inchi ID	InChI=1S/C43H49N7O6/c1-30-12-8-15-33(24-30)46-43(54)48-41-42(53)49(2)37-19-5-4-18-36(37)40(47-41)32-14-10-17-35(26-32)56-29-39(52)45-27-38(51)44-20-11-23-55-34-16-9-13-31(25-34)28-50-21-6-3-7-22-50/h4-5,8-10,12-19,24-26,41H,3,6-7,11,20-23,27-29H2,1-2H3,(H,44,51)(H,45,52)(H2,46,48,54)
PubChem CID	44280388
ChEMBL	CHEMBL33819
IUPHAR	N/A
BindingDB	50287243
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons. This ligand has a partition coefficient log P greater than 5.

Experimental Data

Parameter	Value	Reference	Database source
IC50	63.0 nM	, Bioorg. Med. Chem. Lett., (1996) 6:13:1421	BindingDB,ChEMBL

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417