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GLASS

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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	CHEMBL1271640
Molecular formula	C32H31NO8
IUPAC name	3-[(3-carboxyphenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-6-(2-methylpropoxy)-4-oxoquinoline-2-carboxylic acid
Molecular weight	557.599
Hydrogen bond acceptor	9
Hydrogen bond donor	2
XlogP	6.3
Synonyms	BDBM50329844 SCHEMBL4451988 3-(3-Carboxybenzyl)-1-[(6-ethylbenzo[d][1,3]dioxol-5-yl)methyl]-6-isobutoxy-4-oxo-1,4-dihydroquinoline-2-carboxylic acid
Inchi Key	ASYDIUHFIWWNJR-UHFFFAOYSA-N
Inchi ID	InChI=1S/C32H31NO8/c1-4-20-12-27-28(41-17-40-27)13-22(20)15-33-26-9-8-23(39-16-18(2)3)14-24(26)30(34)25(29(33)32(37)38)11-19-6-5-7-21(10-19)31(35)36/h5-10,12-14,18H,4,11,15-17H2,1-3H3,(H,35,36)(H,37,38)
PubChem CID	52949155
ChEMBL	CHEMBL1271640
IUPHAR	N/A
BindingDB	50329844
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	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
IC50	6.3 nM	PMID20932745	BindingDB,ChEMBL

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