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GLASS

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Go to the GPCR, ligand, or experimental data tables.
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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	MLS000553986
Molecular formula	C22H17ClFN5O5S3
IUPAC name	3-chloro-N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-6-fluoro-1-benzothiophene-2-carboxamide
Molecular weight	582.036
Hydrogen bond acceptor	11
Hydrogen bond donor	3
XlogP	5.3
Synonyms	AKOS000584518 Oprea1_140624 3-chloro-N-[[4-[(2,6-dimethoxy-4-pyrimidinyl)sulfamoyl]anilino]-sulfanylidenemethyl]-6-fluoro-1-benzothiophene-2-carboxamide 4-[3-(3-Chloro-6-fluoro-benzo[b]thiophene-2-carbonyl)-thioureido]-N-(2,6-dimethoxy-pyrimidin-4-yl)-benzenesulfonamide MCULE-9743641591 BAS 00411315 SMR000171429 3-chloro-N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-6-fluoro-1-benzothiophene-2-carboxamide CHEMBL1550812 AC1MJ3Q9 3-chloranyl-N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-6-fluoranyl-1-benzothiophene-2-carboxamide BDBM50207 ZINC3094456 3-chloro-N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]thiocarbamoyl]-6-fluoro-benzothiophene-2-carboxamide cid_3106024 [ Show all ]
Inchi Key	BLHQRAGSVRXADJ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C22H17ClFN5O5S3/c1-33-17-10-16(26-21(27-17)34-2)29-37(31,32)13-6-4-12(5-7-13)25-22(35)28-20(30)19-18(23)14-8-3-11(24)9-15(14)36-19/h3-10H,1-2H3,(H,26,27,29)(H2,25,28,30,35)
PubChem CID	3106024
ChEMBL	CHEMBL1550812
IUPHAR	N/A
BindingDB	N/A
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has more than 10 hydrogen bond acceptor. 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
Kb	21000.0 nM	PMID23914286	ChEMBL

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