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	Prostacyclin receptor
Species	Homo sapiens (Human)
Gene	PTGIR
Synonym	prostanoid IP receptor prostaglandin I2 receptor prostaglandin I2 (prostacyclin) receptor (IP) prostacyclin receptor PGI2 receptor PGI receptor IP receptor [ Show all ]
Disease	Solid tumours Pulmonary hypertension Medical abortion Pulmonary arterial hypertension Hypertension Gout Chronic renal failure Asthma Aborting second-trimester pregnancy Pulmonary arterial hypertension; Thrombosis [ Show all ]
Length	386
Amino acid sequence	MADSCRNLTYVRGSVGPATSTLMFVAGVVGNGLALGILSARRPARPSAFAVLVTGLAATDLLGTSFLSPAVFVAYARNSSLLGLARGGPALCDAFAFAMTFFGLASMLILFAMAVERCLALSHPYLYAQLDGPRCARLALPAIYAFCVLFCALPLLGLGQHQQYCPGSWCFLRMRWAQPGGAAFSLAYAGLVALLVAAIFLCNGSVTLSLCRMYRQQKRHQGSLGPRPRTGEDEVDHLILLALMTVVMAVCSLPLTIRCFTQAVAPDSSSEMGDLLAFRFYAFNPILDPWVFILFRKAVFQRLKLWVCCLCLGPAHGDSQTPLSQLASGRRDPRAPSAPVGKEGSCVPLSAWGEGQVEPLPPTQQSSGSAVGTSSKAEASVACSLC
UniProt	P43119
Protein Data Bank	N/A
GPCR-HGmod model	P43119
3D structure model	This predicted structure model is from GPCR-EXP P43119.
BioLiP	N/A
Therapeutic Target Database	T99954
ChEMBL	CHEMBL1995
IUPHAR	345
DrugBank	BE0000475

Ligand

Name	CHEMBL62779
Molecular formula	C23H32O6S2
IUPAC name	2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(2-methoxyethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
Molecular weight	468.623
Hydrogen bond acceptor	8
Hydrogen bond donor	3
XlogP	2.4
Synonyms	[3-((1R,2S,3R)-3-Hydroxy-2-{(E)-(S)-3-hydroxy-4-[3-(2-methoxy-ethyl)-phenyl]-but-1-enyl}-5-oxo-cyclopentylsulfanyl)-propylsulfanyl]-acetic acid 2-[3-[[(1R)-2beta-[(1E,3S)-3-Hydroxy-4-[3-(2-methoxyethyl)phenyl]-1-butenyl]-3alpha-hydroxy-5-oxocyclopentane-1alpha-yl]thio]propylthio]acetic acid BDBM50101845
Inchi Key	HZJSPYQACNBFBE-PKELSGCASA-N
Inchi ID	InChI=1S/C23H32O6S2/c1-29-9-8-16-4-2-5-17(12-16)13-18(24)6-7-19-20(25)14-21(26)23(19)31-11-3-10-30-15-22(27)28/h2,4-7,12,18-20,23-25H,3,8-11,13-15H2,1H3,(H,27,28)/b7-6+/t18-,19+,20-,23-/m1/s1
PubChem CID	44303590
ChEMBL	CHEMBL62779
IUPHAR	N/A
BindingDB	50101845
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Ki	<10000.0 nM	PMID11454473	BindingDB,ChEMBL

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