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	Mus musculus (Mouse)
Gene	Cckar
Synonym	CCK-A receptor CCK-AR CCK1 receptor CCK1-R cholecystokinin receptor type A Cholecystokinin-1 receptor [ Show all ]
Disease	N/A for non-human GPCRs
Length	436
Amino acid sequence	MDVVDSLLMNGSNITPPCELGLENETLFCLDQPQPSKEWQSAVQILLYSFIFLLSVLGNTLVITVLIRNKRMRTVTNIFLLSLAVSDLMLCLFCMPFNLIPNLLKDFIFGSAVCKTTTYFMGTSVSVSTFNLVAISLERYGAICRPLQSRVWQTKSHALKVIAATWCLSFTIMTPYPIYSNLVPFTKNNNQTANMCRFLLPSDAMQQSWQTFLLLILFLIPGVVMVVAYGLISLELYQGIKFDASQKKSAKEKRLSSGGGGGGGSSSSRYEDSDGCYLQKSRPPRKLELQQLSTSSSGGRINRIRSSGSAANLIAKKRVIRMLIVIVVLFFLCWMPIFSANAWRAYDTVSAEKHLSGTPISFILLLSYTSSCVNPIIYCFMNKRFRLGFMATFPCCPNPGPTGVRGEVGEEEDGRTIRASLSRYSYSHMSTSAPPH
UniProt	O08786
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	CHEMBL2798
IUPHAR	N/A
DrugBank	N/A

Ligand

Name	CHEMBL70728
Molecular formula	C24H18ClN3O
IUPAC name	(3R)-7-chloro-3-(1H-indol-3-ylmethyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
Molecular weight	399.878
Hydrogen bond acceptor	2
Hydrogen bond donor	2
XlogP	5.0
Synonyms	7-Chloro-3-(1H-indol-3-ylmethyl)-5-phenyl-1,3-dihydro-benzo[e][1,4]diazepin-2-one BDBM50019202 CCK antagonist synthetic 5 SCHEMBL7514683
Inchi Key	OAAIQFQHSUFGKD-JOCHJYFZSA-N
Inchi ID	InChI=1S/C24H18ClN3O/c25-17-10-11-21-19(13-17)23(15-6-2-1-3-7-15)27-22(24(29)28-21)12-16-14-26-20-9-5-4-8-18(16)20/h1-11,13-14,22,26H,12H2,(H,28,29)/t22-/m1/s1
PubChem CID	9865694
ChEMBL	CHEMBL70728
IUPHAR	N/A
BindingDB	50019202
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
IC50	3400.0 nM	PMID2848124	BindingDB,ChEMBL

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