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GLASS

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Go to the GPCR, ligand, or experimental data tables.
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GPCR

Name	Thromboxane A2 receptor
Species	Homo sapiens (Human)
Gene	TBXA2R
Synonym	TP receptor TXA2-R prostanoid TP receptor
Disease	Diabetic neuropathy Cardiovascular disorder Erectile dysfunction Perennial allergic rhinitis Peripheral vascular disease Thromboembolism Thrombosis Unspecified Asthma Angina pectoris Allergic rhinitis Allergic asthma Acute myocardial infarction [ Show all ]
Length	343
Amino acid sequence	MWPNGSSLGPCFRPTNITLEERRLIASPWFAASFCVVGLASNLLALSVLAGARQGGSHTRSSFLTFLCGLVLTDFLGLLVTGTIVVSQHAALFEWHAVDPGCRLCRFMGVVMIFFGLSPLLLGAAMASERYLGITRPFSRPAVASQRRAWATVGLVWAAALALGLLPLLGVGRYTVQYPGSWCFLTLGAESGDVAFGLLFSMLGGLSVGLSFLLNTVSVATLCHVYHGQEAAQQRPRDSEVEMMAQLLGIMVVASVCWLPLLVFIAQTVLRNPPAMSPAGQLSRTTEKELLIYLRVATWNQILDPWVYILFRRAVLRRLQPRLSTRPRSLSLQPQLTQRSGLQ
UniProt	P21731
Protein Data Bank	6iiv, 6iiu
GPCR-HGmod model	P21731
3D structure model	This structure is from PDB ID 6iiv.
BioLiP	BL0436518, BL0436517, BL0436516, BL0436515, BL0436514, BL0436513
Therapeutic Target Database	T76198
ChEMBL	CHEMBL2069
IUPHAR	346
DrugBank	BE0000759

Ligand

Name	Inolin
Molecular formula	C19H23NO5
IUPAC name	1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
Molecular weight	345.395
Hydrogen bond acceptor	6
Hydrogen bond donor	3
XlogP	2.5
Synonyms	21650-42-0 CHEMBL299175 Racemic-trimetoquinol 1-(3,4,5-Trimethoxybenzyl)-1,2,3,4-tetrahydro-6,7-isoquinolinediol # AC1L1KNZ TMQ, Racemic (+/-)-Trimetoquinol 1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol BDBM50019355 PDSP2_000585 Trimetoquinol HCl 1-(3',4',5'-trimethoxybenzyl)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline CTK4C2838 RGVPOXRFEPSFGH-UHFFFAOYSA-N 1-(3,4,5-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol AC1Q56F8 LS-173897 Tretoquinol [MI] (+_)-1,2,3,4-Tetrahydro-1-[(3,4,5-trimethoxyphenyl)methyl]-6,7-isoquinolinediol 14187-92-9 R(+)-TMQ 1-(3,4,5-Trimethoxy-benzyl)-1,2,3,4-tetrahydro-isoquinoline-6,7-diol 6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-((3,4,5-trimethoxyphenyl)methyl)- DL-Trimetoquinol SCHEMBL249002 (+/-)-6,7-Dihydroxy-1-(3',4',5'-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinoline 1-(3,4,5-Trimethoxybenzyl)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline AQ-110 PDSP1_000588 Tretoquinol, (+/-)- [ Show all ]
Inchi Key	RGVPOXRFEPSFGH-UHFFFAOYSA-N
Inchi ID	InChI=1S/C19H23NO5/c1-23-17-7-11(8-18(24-2)19(17)25-3)6-14-13-10-16(22)15(21)9-12(13)4-5-20-14/h7-10,14,20-22H,4-6H2,1-3H3
PubChem CID	5581
ChEMBL	CHEMBL299175
IUPHAR	N/A
BindingDB	50019355
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	281.84 nM	PMID1346651	ChEMBL
IC50	282.0 nM	PMID1346651	BindingDB
IC50	446.68 nM	PMID9016331	ChEMBL
IC50	447.0 nM	PMID9016331	BindingDB
Ki	162.18 nM	PMID8809159	ChEMBL
Ki	173.78 nM	PMID9016331	ChEMBL
PR	1.0 -	PMID8809159	ChEMBL

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