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	Rattus norvegicus (Rat)
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	452
Amino acid sequence	MELLKLNRSVQGPGPGSGSSLCRPGVSLLNSSSAGNLSCDPPRIRGTGTRELEMAIRITLYAVIFLMSVGGNVLIIVVLGLSRRLRTVTNAFLLSLAVSDLLLAVACMPFTLLPNLMGTFIFGTVICKAISYLMGVSVSVSTLNLVAIALERYSAICRPLQARVWQTRSHAARVILATWLLSGLLMVPYPVYTMVQPVGPRVLQCMHRWPSARVQQTWSVLLLLLLFFIPGVVIAVAYGLISRELYLGLHFDGENDSETQSRARNQGGLPGGAAPGPVHQNGGCRPVTSVAGEDSDGCCVQLPRSRLEMTTLTTPTPGPVPGPRPNQAKLLAKKRVVRMLLVIVLLFFLCWLPVYSVNTWRAFDGPGAQRALSGAPISFIHLLSYVSACVNPLVYCFMHRRFRQACLDTCARCCPRPPRARPQPLPDEDPPTPSIASLSRLSYTTISTLGPG
UniProt	P30553
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	CHEMBL3508
IUPHAR	77
DrugBank	N/A

Ligand

Name	CHEMBL91752
Molecular formula	C29H42N6O8
IUPAC name	(3S)-4-amino-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid
Molecular weight	602.689
Hydrogen bond acceptor	8
Hydrogen bond donor	7
XlogP	1.3
Synonyms	BDBM50026290 3-{2-[2-(2-tert-Butoxycarbonylamino-propionylamino)-3-(1H-indol-3-yl)-propionylamino]-hexanoylamino}-succinamic acid
Inchi Key	OKASJKIEFKPWRT-KPQYALRZSA-N
Inchi ID	InChI=1S/C29H42N6O8/c1-6-7-11-20(26(40)34-21(24(30)38)14-23(36)37)33-27(41)22(13-17-15-31-19-12-9-8-10-18(17)19)35-25(39)16(2)32-28(42)43-29(3,4)5/h8-10,12,15-16,20-22,31H,6-7,11,13-14H2,1-5H3,(H2,30,38)(H,32,42)(H,33,41)(H,34,40)(H,35,39)(H,36,37)/t16-,20-,21-,22-/m0/s1
PubChem CID	44326940
ChEMBL	CHEMBL91752
IUPHAR	N/A
BindingDB	50026290
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has more than 5 hydrogen bond donor. This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
ED50	13.0 umol.kg-1	PMID3973899	ChEMBL

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