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	CHEMBL389711
Molecular formula	C32H37N5O5
IUPAC name	2-[6-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]indol-1-yl]acetic acid
Molecular weight	571.678
Hydrogen bond acceptor	6
Hydrogen bond donor	2
XlogP	5.0
Synonyms	BDBM50411344 L022195 SCHEMBL3910671
Inchi Key	NMRHHKUTBQFJAA-UHFFFAOYSA-N
Inchi ID	InChI=1S/C32H37N5O5/c1-32(2,3)27(38)18-36-25-12-8-7-11-24(25)30(22-9-5-4-6-10-22)34-37(31(36)42)19-28(39)33-23-14-13-21-15-16-35(20-29(40)41)26(21)17-23/h7-8,11-17,22H,4-6,9-10,18-20H2,1-3H3,(H,33,39)(H,40,41)
PubChem CID	16732164
ChEMBL	CHEMBL389711
IUPHAR	N/A
BindingDB	50411344
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
Ki	2.399 nM	PMID17536796	ChEMBL
Ki	2.4 nM	PMID17536796	BindingDB

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