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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	Mus musculus (Mouse)
Gene	Ednra
Synonym	ETA receptor ET-AR ET-A endothelin-1 receptor Endothelin receptor type A {ECO:0000312\|MGI:MGI:105923} endothelin A receptor ENDOR Gpcr10 [ Show all ]
Disease	N/A for non-human GPCRs
Length	427
Amino acid sequence	MSIFCLAAYFWLTMVGGVMADNPERYSANLSSHMEDFTPFPGTEINFLGTTHRPPNLALPSNGSMHGYCPQQTKITTAFKYINTVISCTIFIVGMVGNATLLRIIYQNKCMRNGPNALIASLALGDLIYVVIDLPINVFKLLAGRWPFDHNDFGVFLCKLFPFLQKSSVGITVLNLCALSVDRYRAVASWSRVQGIGIPLITAIEIVSIWILSFILAIPEAIGFVMVPFEYKGELHRTCMLNATSKFMEFYQDVKDWWLFGFYFCMPLVCTAIFYTLMTCEMLNRRNGSLRIALSEHLKQRREVAKTVFCLVVIFALCWFPLHLSRILKKTVYDEMDKNRCELLSFLLLMDYIGINLATMNSCINPIALYFVSKKFKNCFQSCLCCCCHQSKSLMTSVPMNGTSIQWKNQEQNNHNTERSSHKDSMN
UniProt	Q61614
Protein Data Bank	N/A
GPCR-HGmod model	N/A
3D structure model	No available structures or models
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	CHEMBL2286
IUPHAR	N/A
DrugBank	N/A

Ligand

Name	CHEMBL444274
Molecular formula	C47H60N8O10
IUPAC name	(3S)-3-[[(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-5-aminopentanoyl]amino]-4-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-4-oxobutanoic acid
Molecular weight	897.043
Hydrogen bond acceptor	11
Hydrogen bond donor	10
XlogP	0.7
Synonyms	BDBM50281583 (S)-3-[(S)-2-((R)-2-Acetylamino-3-phenyl-propionylamino)-5-amino-pentanoylamino]-N-((S)-1-{(1S,2R)-1-[(S)-1-carboxy-2-(1H-indol-3-yl)-ethylcarbamoyl]-2-methyl-butylcarbamoyl}-3-phenyl-propyl)-succinamic acid
Inchi Key	VGXAMSCQCQQMQQ-HMJYITFPSA-N
Inchi ID	InChI=1S/C47H60N8O10/c1-4-28(2)41(46(63)54-39(47(64)65)25-32-27-49-34-19-12-11-18-33(32)34)55-43(60)36(22-21-30-14-7-5-8-15-30)52-45(62)38(26-40(57)58)53-42(59)35(20-13-23-48)51-44(61)37(50-29(3)56)24-31-16-9-6-10-17-31/h5-12,14-19,27-28,35-39,41,49H,4,13,20-26,48H2,1-3H3,(H,50,56)(H,51,61)(H,52,62)(H,53,59)(H,54,63)(H,55,60)(H,57,58)(H,64,65)/t28-,35+,36+,37-,38+,39+,41+/m1/s1
PubChem CID	44366013
ChEMBL	CHEMBL444274
IUPHAR	N/A
BindingDB	50281583
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	114.0 nM	, Bioorg. Med. Chem. Lett., (1993) 3:4:519	BindingDB,ChEMBL

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