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GPCR

Name	Endothelin-1 receptor
Species	Homo sapiens (Human)
Gene	EDNRA
Synonym	ET-A ETA-R hET-AR ETA receptor ENDOR endothelin A receptor Endothelin receptor type A {ECO:0000312\|HGNC:HGNC:3179} ET-AR endothelin-1 receptor Gpcr10 [ Show all ]
Disease	Vasospasm following subarachnoid hemorrhage Hormone refractory prostate cancer Hormone resistant prostate cancer Hypertension Hypotension Nerve injury Premature labour Prostate cancer Pulmonary arterial hypertension Pulmonary hypertension Solid tumours Unspecified Heart disease Cerebrovascular disorders Diabetic nephropathy [ Show all ]
Length	427
Amino acid sequence	METLCLRASFWLALVGCVISDNPERYSTNLSNHVDDFTTFRGTELSFLVTTHQPTNLVLPSNGSMHNYCPQQTKITSAFKYINTVISCTIFIVGMVGNATLLRIIYQNKCMRNGPNALIASLALGDLIYVVIDLPINVFKLLAGRWPFDHNDFGVFLCKLFPFLQKSSVGITVLNLCALSVDRYRAVASWSRVQGIGIPLVTAIEIVSIWILSFILAIPEAIGFVMVPFEYRGEQHKTCMLNATSKFMEFYQDVKDWWLFGFYFCMPLVCTAIFYTLMTCEMLNRRNGSLRIALSEHLKQRREVAKTVFCLVVIFALCWFPLHLSRILKKTVYNEMDKNRCELLSFLLLMDYIGINLATMNSCINPIALYFVSKKFKNCFQSCLCCCCYQSKSLMTSVPMNGTSIQWKNHDQNNHNTDRSSHKDSMN
UniProt	P25101
Protein Data Bank	N/A
GPCR-HGmod model	P25101
3D structure model	This predicted structure model is from GPCR-EXP P25101.
BioLiP	N/A
Therapeutic Target Database	T23499
ChEMBL	CHEMBL252
IUPHAR	219
DrugBank	BE0000521

Ligand

Name	Bosentan
Molecular formula	C27H29N5O6S
IUPAC name	4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide
Molecular weight	551.618
Hydrogen bond acceptor	11
Hydrogen bond donor	2
XlogP	3.8
Synonyms	p-tert-Butyl-N-[6-(2-hydroxyethoxy) 4-(tert-Butyl)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)[2,2'-bipyrimidin]-4-yl]benzenesulfonamide Ro-47-0203/029 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(pyrimidin-2-yl)pyrimidin-4-yl]benzene-1-sulfonamide SR-05000001532-1 AB0018010 Tracleer (TN) AM84442 DSSTox_CID_26627 HMS2090N14 L001086 174227-18-0 4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-(2,2''-bipyrimidin)-4-yl) benzenesulfornamide PubChem19119 4-tert-butyl-n-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-4-yl)benzenesulfonamide s4220 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide SW199648-3 AC-148 W-5165 BCP05202 bosentanum CTK4D4929 DTXSID7046627 HY-A0013 MolPort-003-845-300 NCGC00167440-02 4-(1,1-dimethylethyl)-n-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)[2,2'-bipyrimidin]-4-yl]benzenesulfonamide Ro-47-0203 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-4-yl]benzenesulfonamide SCHEMBL4218 Tox21_112444_1 Actelion ZINC1538857 Benzenesulfonamide, 4-(1,1-dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)(2,2'-bipyrimidin)-4-yl)- CCG-221182 GJPICJJJRGTNOD-UHFFFAOYSA-N K86 144096-EP2292620A2 212B550 PDSP1_001731 4-t-butyl-N-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-4-yl)benzenesulfonamide Ro-47-0203/039 4-tert-Butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(pyrimidin-2-yl)pyrimidin-4-yl]benzenesulfonamide SR-05000001532-2 AB01275536-01 UNII-XUL93R30K2 AN-16081 Bosentan (INN) CHEMBL957 DSSTox_GSID_46627 HMS3652F15 LS-31532 4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-(2,2'-bipyrimidin)-4-yl) benzenesulfornamide Ro 47-0203 4-tert-Butyl-N-[6-(2-hydroxy-ethoxy)-5-(2-methoxy-phenoxy)-[2,2']bipyrimidinyl-4-yl]-benzenesulfonamide SB17356 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-[2,2'-bipyrimidine]-4-yl]benzene-1-sulfonamide TL8001039 AC1L2XN2 XUL93R30K2 BCP9000445 C27H29N5O6S D07538 EN002863 I06-1873 144096-EP2287165A2 N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-pyrimidin-4-yl]-4-tert-butyl-benzenesulfonamide p-tert-Butyl-N-(6-(2-hydroxyethoxy)-5-(o-methoxyphenoxy)-2-(2-pyrimidinyl)-4-pyrimidinyl)benzenesulfonamide 4-(tert-butyl)-N-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-[2,2'-bipyrimidin]-4-yl)benzenesulfonamide Ro-47-0203-029 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(2-pyrimidinyl)-4-pyrimidinyl]benzenesulfonamide SR-05000001532 A808658 Tracleer AKOS015852063 Benzenesulfonamide, 4-(1,1-dimethylethyl)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)[2,2'-bipyrimidin]-4-yl]- CHEBI:51450 DB00559 GTPL3494 KS-5062 147536-97-8 PDSP2_001714 4-tert butyl-N-[4-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(2-pyrimidinyl)pyrimidin-6-yl]benzenesulphonamide Ro-470203029 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-pyrimidin-4-yl]benzenesulfonamide SR-05000001532-4 ABP001094 VA10428 B5118 Bosentan [USAN:INN:BAN] CS-0381 DSSTox_RID_81776 HMS3715N05 MCULE-3074160312 NCGC00167440-01 4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-(2,2'-bipyrimidin)-4-yl)benzenesulfornamide Ro 47-0203/039 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2,2''-bipyrimidin-4-yl]benzenesulfonamide SC-19679 4-tert-butyl-N-[6-(2-hydroxyethyloxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-pyrimidin-4-yl]benzenesulfonamide Tox21_112444 ACN-048487 Z1541632805 BDBM50061101 CAS-147536-97-8 D0U4CE FT-0658809 J-008366 144096-EP2287166A2 [ Show all ]
Inchi Key	GJPICJJJRGTNOD-UHFFFAOYSA-N
Inchi ID	InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32)
PubChem CID	104865
ChEMBL	CHEMBL957
IUPHAR	3494
BindingDB	50061101
DrugBank	DB00559
Structure SDF download
Lipinski's druglikeness	This ligand has more than 10 hydrogen bond acceptor. This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
	N/A	N/A	DrugBank
IC50	4.7 nM	PMID27318985	BindingDB,ChEMBL
IC50	8.0 nM	, Bioorg. Med. Chem. Lett., (1997) 7:17:2223	BindingDB,ChEMBL
IC50	8.4 nM	MedChemComm, (2015) 6:8:1479	ChEMBL
IC50	8.9 nM	PMID22750010	BindingDB,ChEMBL
IC50	40.0 nM	PMID12617929	BindingDB,ChEMBL
IC50	45.0 nM	PMID22862294	BindingDB,ChEMBL
IC50	80.0 nM	, Bioorg. Med. Chem. Lett., (1997) 7:17:2223	BindingDB,ChEMBL
Ki	6.5 nM	PMID9379441	BindingDB,ChEMBL
Ki	8.0 nM	PMID12502366	BindingDB,ChEMBL
Ki	8.6 nM	PMID9694916	PDSP
Ki	14.8 nM	PMID10336515	PDSP

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