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GLASS

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Go to the GPCR, ligand, or experimental data tables.
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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	CHEMBL1791277
Molecular formula	C39H53N9O12
IUPAC name	(3S)-3-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[(2S)-3-carboxy-1-[[(2S,3R)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
Molecular weight	839.904
Hydrogen bond acceptor	13
Hydrogen bond donor	11
XlogP	0.7
Synonyms	BDBM50366425
Inchi Key	FFHBVWCUKLBZIM-ISNUVAIJSA-N
Inchi ID	InChI=1S/C39H53N9O12/c1-6-19(3)32(37(57)46-29(39(59)60)12-22-16-41-25-11-9-8-10-24(22)25)48-38(58)33(20(4)7-2)47-36(56)28(15-31(52)53)45-35(55)27(14-30(50)51)44-34(54)26(43-21(5)49)13-23-17-40-18-42-23/h8-11,16-20,26-29,32-33,41H,6-7,12-15H2,1-5H3,(H,40,42)(H,43,49)(H,44,54)(H,45,55)(H,46,57)(H,47,56)(H,48,58)(H,50,51)(H,52,53)(H,59,60)/t19-,20+,26-,27-,28-,29-,32-,33-/m0/s1
PubChem CID	56671554
ChEMBL	CHEMBL1791277
IUPHAR	N/A
BindingDB	50366425
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has more than 5 hydrogen bond donor. This ligand has more than 10 hydrogen bond acceptor. This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
IC50	<25000.0 nM	, Bioorg. Med. Chem. Lett., (1995) 5:9:967	BindingDB,ChEMBL

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