Zhang Lab

National University of Singapore

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

Online Services

●I-TASSER ●D-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	Mus musculus (Mouse)
Gene	Cckbr
Synonym	CHOLREC Cholecystokinin-2 receptor CCK2-R CCK2 receptor CCK-BR CCK-B/gastrin receptor CCK-B receptor gastrin/cholecystokinin type B receptor [ Show all ]
Disease	N/A for non-human GPCRs
Length	453
Amino acid sequence	MDLLKLNRSLQGPGPGSGSSLCRPGVSLLNSSSAGNLSCETPRIRGTGTRELELTIRITLYAVIFLMSVGGNVLIIVVLGLSRRLRTVTNAFLLSLAVSDLLLAVACMPFTLLPNLMGTFIFGTVICKAVSYLMGVSVSVSTLNLAAIALERYSAICRPLQARVWQTRSHAARVILATWLLSGLLMVPYPVYTVVQPVGPRILQCMHLWPSERVQQMWSVLLLILLFFIPGVVMAVAYGLISRELYLGLRFDGDNDSETQSRVRNQGGLPGGAAAPGPVHQNGGCRHVTSLTGEDSDGCYVQLPRSRLEMTTLTTPTTGPGPGPRPNQAKLLAKKRVVRMLLVIVLLFFVCWLPVYSANTWRAFDGPGARRALAGAPISFIHLLSYTSACANPLVYCFMHRRFRQACLDTCARCCPRPPRARPRPLPDEDPPTPSIASLSRLSYTTISTLGPG
UniProt	P56481
Protein Data Bank	N/A
GPCR-HGmod model	N/A
3D structure model	No available structures or models
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	CHEMBL2854
IUPHAR	77
DrugBank	N/A

Ligand

Name	CHEMBL37699
Molecular formula	C25H20BrN3O2
IUPAC name	2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(3-methoxyphenyl)quinazolin-4-one
Molecular weight	474.358
Hydrogen bond acceptor	3
Hydrogen bond donor	1
XlogP	5.1
Synonyms	2-[2-(5-Bromo-1H-indol-3-yl)-ethyl]-3-(3-methoxy-phenyl)-3H-quinazolin-4-one BDBM50011942 L005999 2-[2-(5-Bromo-1H-indol-3-yl)ethyl]-3-(3-methoxyphenyl)quinazolin-4(3H)-one
Inchi Key	AAYKUORGNKPQCI-UHFFFAOYSA-N
Inchi ID	InChI=1S/C25H20BrN3O2/c1-31-19-6-4-5-18(14-19)29-24(28-23-8-3-2-7-20(23)25(29)30)12-9-16-15-27-22-11-10-17(26)13-21(16)22/h2-8,10-11,13-15,27H,9,12H2,1H3
PubChem CID	14843038
ChEMBL	CHEMBL37699
IUPHAR	N/A
BindingDB	50011942
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has a partition coefficient log P greater than 5.

Experimental Data

Parameter	Value	Reference	Database source
IC50	34.0 nM	PMID2016728	BindingDB,ChEMBL
IC50	38.0 nM	PMID2016728	ChEMBL

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