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	Proteinase-activated receptor 1
Species	Homo sapiens (Human)
Gene	F2R
Synonym	Coagulation factor II receptor PAR-1 coagulation factor II (thrombin) receptor protease-activated receptor 1 Thrombin receptor PAR1 [ Show all ]
Disease	Thrombosis Restenosis Myocardial infarction Cancer Atherosclerosis Acute coronary syndrome [ Show all ]
Length	425
Amino acid sequence	MGPRRLLLVAACFSLCGPLLSARTRARRPESKATNATLDPRSFLLRNPNDKYEPFWEDEEKNESGLTEYRLVSINKSSPLQKQLPAFISEDASGYLTSSWLTLFVPSVYTGVFVVSLPLNIMAIVVFILKMKVKKPAVVYMLHLATADVLFVSVLPFKISYYFSGSDWQFGSELCRFVTAAFYCNMYASILLMTVISIDRFLAVVYPMQSLSWRTLGRASFTCLAIWALAIAGVVPLLLKEQTIQVPGLNITTCHDVLNETLLEGYYAYYFSAFSAVFFFVPLIISTVCYVSIIRCLSSSAVANRSKKSRALFLSAAVFCIFIICFGPTNVLLIAHYSFLSHTSTTEAAYFAYLLCVCVSSISCCIDPLIYYYASSECQRYVYSILCCKESSDPSSYNSSGQLMASKMDTCSSNLNNSIYKKLLT
UniProt	P25116
Protein Data Bank	3vw7
GPCR-HGmod model	P25116
3D structure model	This structure is from PDB ID 3vw7.
BioLiP	BL0217099
Therapeutic Target Database	T36483
ChEMBL	CHEMBL3974
IUPHAR	347
DrugBank	BE0000928

Ligand

Name	CHEMBL307065
Molecular formula	C25H33N3O4
IUPAC name	(3S)-5-phenyl-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pent-4-ynoic acid
Molecular weight	439.556
Hydrogen bond acceptor	5
Hydrogen bond donor	3
XlogP	-0.8
Synonyms	BDBM50083467 (S)-5-Phenyl-3-{[(R)-1-(3-piperidin-4-yl-propionyl)-piperidine-3-carbonyl]-amino}-pent-4-ynoic acid
Inchi Key	AFEBUYQIVROWSL-FGZHOGPDSA-N
Inchi ID	InChI=1S/C25H33N3O4/c29-23(11-9-20-12-14-26-15-13-20)28-16-4-7-21(18-28)25(32)27-22(17-24(30)31)10-8-19-5-2-1-3-6-19/h1-3,5-6,20-22,26H,4,7,9,11-18H2,(H,27,32)(H,30,31)/t21-,22-/m1/s1
PubChem CID	10741717
ChEMBL	CHEMBL307065
IUPHAR	N/A
BindingDB	50083467
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	80.0 nM	, Bioorg. Med. Chem. Lett., (1996) 6:20:2371	BindingDB,ChEMBL

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