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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	CHEMBL31662
Molecular formula	C27H22O5
IUPAC name	(2S,3S,4R,5R)-9-(4-ethylphenyl)-12-oxotetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaene-3,4-dicarboxylic acid
Molecular weight	426.468
Hydrogen bond acceptor	5
Hydrogen bond donor	2
XlogP	4.5
Synonyms	BDBM50284706 5-(4-ethylphenyl)-7-oxo-(1R,2S)-2,2a,7,11b-tetrahydro-1H-dibenzo[a,e]cyclobuta[c]cycloheptene-1,2-dicarboxylic acid
Inchi Key	AAQHGXPJHYKNDF-UARRHKHWSA-N
Inchi ID	InChI=1S/C27H22O5/c1-2-14-7-9-15(10-8-14)16-11-12-18-20(13-16)25(28)19-6-4-3-5-17(19)21-22(18)24(27(31)32)23(21)26(29)30/h3-13,21-24H,2H2,1H3,(H,29,30)(H,31,32)/t21-,22+,23-,24+/m0/s1
PubChem CID	44279370
ChEMBL	CHEMBL31662
IUPHAR	N/A
BindingDB	50284706
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
IC50	350.0 nM	, Bioorg. Med. Chem. Lett., (1995) 5:13:1401	BindingDB,ChEMBL

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