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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	CHEMBL330135
Molecular formula	C34H34ClFN4O4
IUPAC name	(2S)-2-[(5S)-5-(3-butylphenyl)-1-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid
Molecular weight	617.118
Hydrogen bond acceptor	8
Hydrogen bond donor	2
XlogP	4.5
Synonyms	BDBM50146731 (S)-[(S)-5-(3-Butyl-phenyl)-1-(2-chloro-6-fluoro-benzyl)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-5-yl]-(4,6-dimethyl-pyrimidin-2-yloxy)-acetic acid
Inchi Key	AUSMSARLDRBCDW-FJQKOURKSA-N
Inchi ID	InChI=1S/C34H34ClFN4O4/c1-4-5-10-23-11-8-12-24(18-23)34(31(32(42)43)44-33-38-21(2)17-22(3)39-33)26-13-6-7-16-29(26)40(30(41)19-37-34)20-25-27(35)14-9-15-28(25)36/h6-9,11-18,31,37H,4-5,10,19-20H2,1-3H3,(H,42,43)/t31-,34+/m1/s1
PubChem CID	11204331
ChEMBL	CHEMBL330135
IUPHAR	N/A
BindingDB	50146731
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
IC50	7.6 nM	PMID15139756	BindingDB,ChEMBL

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