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GLASS

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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	ILOPROST
Molecular formula	C22H32O4
IUPAC name	(5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
Molecular weight	360.494
Hydrogen bond acceptor	4
Hydrogen bond donor	3
XlogP	2.8
Synonyms	CHEBI:63916 E-1030 Iloprost (USAN/INN) SCHEMBL6083382 ZK-00036374 (5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid AC1NSK5T Ciloprost HMS2090A19 Iloprostum SR-05000001498-1 (16R,S)-methyl-18,18,19,19-tetradehydro-6a-carbaprostaglandin I2 (Z)-5-((3aS,4R,5R,6aS)-5-hydroxy-4-((3S,E)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl)hexahydropentalen-2(1H)-ylidene)pentanoic acid BAY Q6256 BRD-A45664787-001-01-4 Ilomedine MolPort-023-276-312 ZK 00036374 (5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(1E,3S)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]hexahydropentalen-2(1H)-ylidene]pentanoic acid 73873-87-7 Endoprost Iloprost [USAN:INN:BAN] SH-401 [3H]-Iloprost (5E)-5-[(3aS,4R,5R,6aS)-Hexahydro-5-hydroxy-4-[(1E,3S)-3-hydroxy-4-methyl-1-octen-6-yn-1-yl]-2(1H)-pentalenylidene]pentanoic Acid AKOS024456922 BAY-q-6256 CS-5586 HY-A0096 J-502615 SR-05000001498-2 (1S,2R,3R,5S)-7-[(E)-4-Carboxybutylidene]-2-[(3S,1E)-3-hydroxy-4-methyl-6-octyn-1-enyl]-bicyclo[3.3.0]octane BRD-A45664787-001-02-2 DB01088 Pentanoic acid, 5-(hexahydro-5-hydroxy-4-(3-hydroxy-4-methyl-1-octen-6-ynyl)-2(1H)-pentalenylidene)- ZK 36374 (5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-methyl-oct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid 78919-13-8 CHEMBL494 HIFJCPQKFCZDDL-ACWOEMLNSA-N Iloprost, >=98% (HPLC) SR-05000001498 (5E)-5-[(3aS,4R,5R,6aS)-Hexahydro-5-hydroxy-4-[(1E,3S)-3-hydroxy-4-methyl-1-octen-6-ynyl]-2(1H)-pentalenylidene]pentanoic acid AN-36592 BDBM23954 D02721 Ilomedin K395 Ventavis (1S,2R,3R,5S)-7-[(E)-4-carboxybutylidene]-2-[(3S,1E)-3-hydroxy-4-methyl-6-octyne-1-enyl]-3-hydroxybicyclo[3.3.0]octane 5-[(2E,3aS,4R,5R,6aS)-5-hydroxy-4-[(1E,3S)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]-octahydropentalen-2-ylidene]pentanoic acid [ Show all ]
Inchi Key	HIFJCPQKFCZDDL-ACWOEMLNSA-N
Inchi ID	InChI=1S/C22H32O4/c1-3-4-7-15(2)20(23)11-10-18-19-13-16(8-5-6-9-22(25)26)12-17(19)14-21(18)24/h8,10-11,15,17-21,23-24H,5-7,9,12-14H2,1-2H3,(H,25,26)/b11-10+,16-8+/t15?,17-,18+,19-,20+,21+/m0/s1
PubChem CID	5311181
ChEMBL	CHEMBL494
IUPHAR	N/A
BindingDB	23954
DrugBank	DB01088
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
	N/A	N/A	DrugBank
IC50	1.0 nM	PMID26988801, PMID27876250	BindingDB
IC50	8.4 nM	PMID23466604	BindingDB,ChEMBL
IC50	10.0 nM	PMID26988801, PMID27876250	ChEMBL
IC50	13.0 nM	PMID23582449	BindingDB,ChEMBL
IC50	17.0 nM	PMID18983139	ChEMBL
IC50	27.0 nM	, Bioorg. Med. Chem. Lett., (1995) 5:10:1065, Bioorg. Med. Chem. Lett., (1995) 5:10:1071	BindingDB,ChEMBL
KF	1.0 -	Bioorg. Med. Chem. Lett., (1992) 2:5:439	ChEMBL
KF	11.0 -	Bioorg. Med. Chem. Lett., (1992) 2:5:439	ChEMBL
Ki	4.8 nM	PMID23466604	BindingDB,ChEMBL
Ki	6.5 nM	PMID15935660, PMID14643308	BindingDB,ChEMBL
Ki	7.3 nM	PMID18983139	ChEMBL
Ki	11.0 nM	PMID10634944	BindingDB

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