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-releasing peptide receptor
Species	Homo sapiens (Human)
Gene	GRPR
Synonym	GRP-R GRP-preferring bombesin receptor gastrin-releasing peptide receptor BB2 receptor BB2
Disease	Solid tumours Breast cancer Cancer Irritable bowel syndrome
Length	384
Amino acid sequence	MALNDCFLLNLEVDHFMHCNISSHSADLPVNDDWSHPGILYVIPAVYGVIILIGLIGNITLIKIFCTVKSMRNVPNLFISSLALGDLLLLITCAPVDASRYLADRWLFGRIGCKLIPFIQLTSVGVSVFTLTALSADRYKAIVRPMDIQASHALMKICLKAAFIWIISMLLAIPEAVFSDLHPFHEESTNQTFISCAPYPHSNELHPKIHSMASFLVFYVIPLSIISVYYYFIAKNLIQSAYNLPVEGNIHVKKQIESRKRLAKTVLVFVGLFAFCWLPNHVIYLYRSYHYSEVDTSMLHFVTSICARLLAFTNSCVNPFALYLLSKSFRKQFNTQLLCCQPGLIIRSHSTGRSTTCMTSLKSTNPSVATFSLINGNICHERYV
UniProt	P30550
Protein Data Bank	N/A
GPCR-HGmod model	P30550
3D structure model	This predicted structure model is from GPCR-EXP P30550.
BioLiP	N/A
Therapeutic Target Database	T99816
ChEMBL	CHEMBL4959
IUPHAR	39
DrugBank	N/A

Ligand

Name	CHEMBL315660
Molecular formula	C31H42N4O2
IUPAC name	N-(cyclohexylmethyl)-2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-3-(1H-indol-3-yl)propanamide
Molecular weight	502.703
Hydrogen bond acceptor	2
Hydrogen bond donor	4
XlogP	6.8
Synonyms	BDBM50288239 N-Cyclohexylmethyl-2-[3-(2,6-diisopropyl-phenyl)-ureido]-3-(1H-indol-3-yl)-propionamide
Inchi Key	AYCLEFWSNCDGRW-UHFFFAOYSA-N
Inchi ID	InChI=1S/C31H42N4O2/c1-20(2)24-14-10-15-25(21(3)4)29(24)35-31(37)34-28(30(36)33-18-22-11-6-5-7-12-22)17-23-19-32-27-16-9-8-13-26(23)27/h8-10,13-16,19-22,28,32H,5-7,11-12,17-18H2,1-4H3,(H,33,36)(H2,34,35,37)
PubChem CID	44322391
ChEMBL	CHEMBL315660
IUPHAR	N/A
BindingDB	50288239
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons. This ligand has a partition coefficient log P greater than 5.

Experimental Data

Parameter	Value	Reference	Database source
Ki	<10000.0 nM	, Bioorg. Med. Chem. Lett., (1996) 6:21:2617	BindingDB,ChEMBL

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