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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	DALTROBAN
Molecular formula	C16H16ClNO4S
IUPAC name	2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]acetic acid
Molecular weight	353.817
Hydrogen bond acceptor	5
Hydrogen bond donor	2
XlogP	2.9
Synonyms	{4-[2-(4-Chloro-benzenesulfonylamino)-ethyl]-phenyl}-acetic acid AOB5618 C16H16ClNO4S Daltroban [USAN:INN] FT-0603138 NCGC00165787-01 SK&F-96148 2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]ethanoic acid A90 Benzeneacetic acid, 4-(2-(((4-chlorophenyl)sulfonyl)amino)ethyl)- CHEMBL71685 Daltrobanum [Latin] K396 PDSP1_000741 SMR002529681 094D205 4-[2-(4-chlorophenylsulphonylamino)-ethyl]-phenylacetic acid AKOS033574191 BM 13505 DSSTox_RID_81670 LS-171958 SCHEMBL309160 UNII-S25VDY08ZC 2-(4-(2-(4-chlorophenylsulfonamido)ethyl)phenyl)acetic acid 79094-20-5 AS-16904 CAS-79094-20-5 Daltroban, >98% (HPLC) GTPL1986 NCGC00165787-02 SKF 96148 (daltroban){4-[2-(4-Chloro-benzenesulfonylamino)-ethyl]-phenyl}-acetic acid 4-(2-(4-Chlorobenzenesulfonylamino)ethyl)benzeneacetic acid AC1L1GTL BM 13,505 D03642 DSSTox_CID_26501 KB-227072 PDSP2_000729 Tox21_112262 ZINC608296 105218-03-9 4-[2-[(4-Chlorophenylsulfonyl)amino]ethyl]benzeneacetic acid AN-36608 BM-13505 Daltroban (USAN/INN) DTXSID6046501 MLS004712052 SK&F 96148 2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]acetic acid 93-32-3 BDBM50002805 Daltrobanum IULOBWFWYDMECP-UHFFFAOYSA-N NCGC00165787-03 SKF-96148 (p-(2-(p-Chlorobenzenesulfonamido)ethyl)phenyl)acetic acid 4-(2-(4-Chlorophenylsulfonylamino)ethyl)phenylacetic acid AC1Q74XN BM 13.505 D03QGL DSSTox_GSID_46501 L000134 S25VDY08ZC Tox21_112262_1 [ Show all ]
Inchi Key	IULOBWFWYDMECP-UHFFFAOYSA-N
Inchi ID	InChI=1S/C16H16ClNO4S/c17-14-5-7-15(8-6-14)23(21,22)18-10-9-12-1-3-13(4-2-12)11-16(19)20/h1-8,18H,9-11H2,(H,19,20)
PubChem CID	54343
ChEMBL	CHEMBL71685
IUPHAR	1986
BindingDB	50002805
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	150.0 nM	PMID7932586	BindingDB,ChEMBL
IC50	460.0 nM	PMID10091692	BindingDB,ChEMBL
Ki	5.43 nM	PMID2968449	BindingDB
Ki	11.3 nM	PMID2968449	BindingDB
Ki	19.9526 nM	PMID1434130	IUPHAR
Ki	63.0 nM	PMID1388208	BindingDB,ChEMBL

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