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GLASS

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Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
Go to the GPCR page and check other ligands which interact with it.
Go to the ligand page and check other GPCRs which it interacts with.
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GPCR

Name	Endothelin receptor type B
Species	Homo sapiens (Human)
Gene	EDNRB
Synonym	endothelin B receptor HSCR2 HSCR ETB receptor ET-BR ET-B Endothelin receptor non-selective type [ Show all ]
Disease	Arrhythmia Hypertension Pulmonary arterial hypertension Solid tumours Cancer Cardiovascular disorder [ Show all ]
Length	442
Amino acid sequence	MQPPPSLCGRALVALVLACGLSRIWGEERGFPPDRATPLLQTAEIMTPPTKTLWPKGSNASLARSLAPAEVPKGDRTAGSPPRTISPPPCQGPIEIKETFKYINTVVSCLVFVLGIIGNSTLLRIIYKNKCMRNGPNILIASLALGDLLHIVIDIPINVYKLLAEDWPFGAEMCKLVPFIQKASVGITVLSLCALSIDRYRAVASWSRIKGIGVPKWTAVEIVLIWVVSVVLAVPEAIGFDIITMDYKGSYLRICLLHPVQKTAFMQFYKTAKDWWLFSFYFCLPLAITAFFYTLMTCEMLRKKSGMQIALNDHLKQRREVAKTVFCLVLVFALCWLPLHLSRILKLTLYNQNDPNRCELLSFLLVLDYIGINMASLNSCINPIALYLVSKRFKNCFKSCLCCWCQSFEEKQSLEEKQSCLKFKANDHGYDNFRSSNKYSSS
UniProt	P24530
Protein Data Bank	6igl, 6igk, 5xpr, 5x93
GPCR-HGmod model	P24530
3D structure model	This structure is from PDB ID 6igl.
BioLiP	BL0388813, BL0433639, BL0433638, BL0388896, BL0388814
Therapeutic Target Database	T92828
ChEMBL	CHEMBL1785
IUPHAR	220
DrugBank	BE0000043

Ligand

Name	CI 1020
Molecular formula	C28H26O9
IUPAC name	3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one
Molecular weight	506.507
Hydrogen bond acceptor	9
Hydrogen bond donor	1
XlogP	4.0
Synonyms	2(5H)-Furanone,3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]- DTXSID30432113 MolPort-006-393-283 3-(benzo[d][1,3]dioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-(3,4,5-trimethoxybenzyl)furan-2(5H)-one BDBM50034267 RT-012016 3-Benzo[1,3]dioxol-5-yl-5-hydroxy-5-(4-methoxy-phenyl)-4-(3,4,5-trimethoxy-benzyl)-5H-furan-2-one 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-(3,4,5-trimethoxybenzyl)-2(5h)-furanone AKOS024457348 FT-0665027 PD 156707 3-benzo[1,3] dioxol-5-yl-5-hydroxy-5-(4-methoxyphenyl)-4-(3,4,5-trimethoxy-benzyl)-5H-furan-2-one SCHEMBL4178950 162256-50-0 3-benzo[1,3]dioxol-5-yl-5-hydroxy-5-(4-methoxyphenyl)-4-(3,4,5-trimethoxy-benzyl)-5H-furan-2-one CTK4D1160 3-(1,3-BENZODIOXOL-5-YL)-5-HYDROXY-5-(4-METHOXYPHENYL)-4-[(3,4,5-TRIMETHOXYPHENYL)METHYL]-2(5H)-FURANONE API0010272 J-009914 PWIPORDFWDZCJG-UHFFFAOYSA-N 3-Benzo[1,3]-dioxol-5-yl-5-hydroxy-5-(4-methoxy-phenyl)-4-(3,4,5-trimethoxy-benzyl)-5H-furan-2-one CHEMBL8981 [ Show all ]
Inchi Key	PWIPORDFWDZCJG-UHFFFAOYSA-N
Inchi ID	InChI=1S/C28H26O9/c1-31-19-8-6-18(7-9-19)28(30)20(11-16-12-23(32-2)26(34-4)24(13-16)33-3)25(27(29)37-28)17-5-10-21-22(14-17)36-15-35-21/h5-10,12-14,30H,11,15H2,1-4H3
PubChem CID	9870830
ChEMBL	CHEMBL8981
IUPHAR	N/A
BindingDB	50034267
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
IC50	120.0 nM	PMID9089328	BindingDB,ChEMBL
IC50	300.0 nM	PMID9871621	BindingDB,ChEMBL
IC50	480.0 nM	, PMID7731010, Bioorg. Med. Chem. Lett., (1997) 7:3:297	BindingDB,ChEMBL
IC50	780.0 nM	PMID9089328, PMID10377221	BindingDB,ChEMBL
Ki	<10000.0 nM	PMID9023329	BindingDB
Ki	139.0 nM	PMID8676339	BindingDB,ChEMBL
Ki	570.0 nM	PMID9023329	BindingDB
Ki	1420.0 nM	PMID9023329	BindingDB

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