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	Canis lupus familiaris (Dog)
Gene	CCKBR
Synonym	CCK-B receptor CCK-BR CCK2-R Cholecystokinin-2 receptor
Disease	N/A for non-human GPCRs
Length	453
Amino acid sequence	MELLKLNRSAQGSGAGPGASLCRAGGALLNSSGAGNLSCEPPRLRGAGTRELELAIRVTLYAVIFLMSVGGNVLIIVVLGLSRRLRTVTNAFLLSLAVSDLLLAVACMPFTLLPNLMGTFIFGTVVCKAVSYLMGVSVSVSTLSLVAIALERYSAICRPLQARVWQTRSHAARVIIATWMLSGLLMVPYPVYTAVQPAGGARALQCVHRWPSARVRQTWSVLLLLLLFFVPGVVMAVAYGLISRELYLGLRFDEDSDSESRVRSQGGLRGGAGPGPAPPNGSCRPEGGLAGEDGDGCYVQLPRSRQTLELSALTAPTPGPGGGPRPYQAKLLAKKRVVRMLLVIVVLFFLCWLPLYSANTWRAFDSSGAHRALSGAPISFIHLLSYASACVNPLVYCFMHRRFRQACLETCARCCPRPPRARPRPLPDEDPPTPSIASLSRLSYTTISTLGPG
UniProt	P30552
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	CHEMBL5595
IUPHAR	N/A
DrugBank	N/A

Ligand

Name	CHEMBL390519
Molecular formula	C28H35N3O4
IUPAC name	3-[[5-(1-adamantyloxymethyl)-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]benzoic acid
Molecular weight	477.605
Hydrogen bond acceptor	5
Hydrogen bond donor	3
XlogP	5.3
Synonyms	SCHEMBL6160887 3-{[5-(adamantan-1-yloxymethyl)-2-cyclohexyl -1H-imidazole-4-carbonyl]-amino}-benzoic acid BDBM50410544 L020977 3-{[5-(adamantan-1-yloxymethyl)-2-cyclohexyl-1H-imidazole-4-carbonyl]-amino}-benzoic acid RKPUHYCGNGSOCF-UHFFFAOYSA-N [ Show all ]
Inchi Key	RKPUHYCGNGSOCF-UHFFFAOYSA-N
Inchi ID	InChI=1S/C28H35N3O4/c32-26(29-22-8-4-7-21(12-22)27(33)34)24-23(30-25(31-24)20-5-2-1-3-6-20)16-35-28-13-17-9-18(14-28)11-19(10-17)15-28/h4,7-8,12,17-20H,1-3,5-6,9-11,13-16H2,(H,29,32)(H,30,31)(H,33,34)
PubChem CID	9832467
ChEMBL	CHEMBL390519
IUPHAR	N/A
BindingDB	50410544
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	19.0 nM	PMID16250639	BindingDB
IC50	19.5 nM	PMID16250639	ChEMBL
Inhibition	63.0 %	PMID16250639	ChEMBL
Inhibition	66.0 %	PMID17536796	ChEMBL
Inhibition	76.0 %	PMID16250639	ChEMBL
Inhibition	97.0 %	PMID17536796	ChEMBL
Ki	11.0 nM	PMID17536796	BindingDB
Ki	11.48 nM	PMID17536796	ChEMBL

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