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	Cholecystokinin receptor type A
Species	Cavia porcellus (Guinea pig)
Gene	CCKAR
Synonym	CCK-A receptor CCK-AR CCK1-R Cholecystokinin-1 receptor
Disease	N/A for non-human GPCRs
Length	430
Amino acid sequence	MDVVDSLFVNGSNITSACELGFENETLFCLDRPRPSKEWQPAVQILLYSLIFLLSVLGNTLVITVLIRNKRMRTVTNIFLLSLAVSDLMLCLFCMPFNLIPSLLKDFIFGSAVCKTTTYFMGTSVSVSTFNLVAISLERYGAICKPLQSRVWQTKSHALKVIAATWCLSFTIMTPYPIYSNLVPFTKNNNQTGNMCRFLLPNDVMQQTWHTFLLLILFLIPGIVMMVAYGLISLELYQGIKFDAIQKKSAKERKTSTGSSGPMEDSDGCYLQKSRHPRKLELRQLSPSSSGSNRINRIRSSSSTANLMAKKRVIRMLIVIVVLFFLCWMPIFSANAWRAYDTVSAERHLSGTPISFILLLSYTSSCVNPIIYCFMNKRFRLGFMATFPCCPNPGTPGVRGEMGEEEEGRTTGASLSRYSYSHMSTSAPPP
UniProt	Q63931
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	CHEMBL3501
IUPHAR	N/A
DrugBank	N/A

Ligand

Name	CHEMBL292856
Molecular formula	C28H36N8O3
IUPAC name	N-tert-butyl-2-[(3R,5R)-8-methyl-2-oxo-5-propan-2-yl-3-[[3-(2H-tetrazol-5-yl)phenyl]carbamoylamino]-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
Molecular weight	532.649
Hydrogen bond acceptor	6
Hydrogen bond donor	4
XlogP	3.5
Synonyms	BDBM50285020 N-tert-Butyl-2-((3R,5R)-5-isopropyl-8-methyl-2-oxo-3-{3-[3-(1H-tetrazol-5-yl)-phenyl]-ureido}-2,3,4,5-tetrahydro-benzo[b]azepin-1-yl)-acetamide
Inchi Key	AGBJVABYWAWOKN-FGZHOGPDSA-N
Inchi ID	InChI=1S/C28H36N8O3/c1-16(2)21-14-22(30-27(39)29-19-9-7-8-18(13-19)25-32-34-35-33-25)26(38)36(15-24(37)31-28(4,5)6)23-12-17(3)10-11-20(21)23/h7-13,16,21-22H,14-15H2,1-6H3,(H,31,37)(H2,29,30,39)(H,32,33,34,35)/t21-,22-/m1/s1
PubChem CID	44300889
ChEMBL	CHEMBL292856
IUPHAR	N/A
BindingDB	50285020
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
IC50	250.0 nM	, Bioorg. Med. Chem. Lett., (1995) 5:17:1933	BindingDB,ChEMBL

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