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GLASS

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

Name	C-X-C chemokine receptor type 3
Species	Homo sapiens (Human)
Gene	CXCR3
Synonym	MigR IP-10 receptor Interferon-inducible protein 10 receptor GPR9 G protein-coupled receptor 9 Cxcr3 CXCR-3 CXC-R3 CKR-L2 chemokine (C-X-C motif) receptor 3 CD183 [ Show all ]
Disease	Inflammatory disease Autoimmune diabetes Inflammatory disorder Rheumatoid arthritis Psoriatic disorder
Length	368
Amino acid sequence	MVLEVSDHQVLNDAEVAALLENFSSSYDYGENESDSCCTSPPCPQDFSLNFDRAFLPALYSLLFLLGLLGNGAVAAVLLSRRTALSSTDTFLLHLAVADTLLVLTLPLWAVDAAVQWVFGSGLCKVAGALFNINFYAGALLLACISFDRYLNIVHATQLYRRGPPARVTLTCLAVWGLCLLFALPDFIFLSAHHDERLNATHCQYNFPQVGRTALRVLQLVAGFLLPLLVMAYCYAHILAVLLVSRGQRRLRAMRLVVVVVVAFALCWTPYHLVVLVDILMDLGALARNCGRESRVDVAKSVTSGLGYMHCCLNPLLYAFVGVKFRERMWMLLLRLGCPNQRGLQRQPSSSRRDSSWSETSEASYSGL
UniProt	P49682
Protein Data Bank	N/A
GPCR-HGmod model	P49682
3D structure model	This predicted structure model is from GPCR-EXP P49682.
BioLiP	N/A
Therapeutic Target Database	T25315
ChEMBL	CHEMBL4441
IUPHAR	70
DrugBank	N/A

Ligand

Name	CHEMBL1077831
Molecular formula	C30H27F7N4O5S
IUPAC name	N-(2-ethylsulfonylethyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[(1R)-1-[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[2,3-d]pyrimidin-2-yl]ethyl]acetamide
Molecular weight	688.618
Hydrogen bond acceptor	14
Hydrogen bond donor	0
XlogP	5.0
Synonyms	(R)-N-(2-Ethanesulfonyl-ethyl)-2-(4-fluoro-3-trifluoromethyl-phenyl)-N-(1-{4-oxo-3-[4-(2,2,2-trifluoro-ethoxy)-phenyl]-3,4-dihydro-pyrido[2,3-d]pyrimidin-2-yl}-ethyl)-acetamide SCHEMBL1886168 (R)-N-(2-(ethylsulfonyl)ethyl)-2-(4-fluoro-3-(trifluoromethyl)phenyl)-N-(1-(4-oxo-3-(4-(2,2,2-trifluoroethoxy)phenyl)-3,4-dihydropyrido[2,3-d]pyrimidin-2-yl)ethyl)acetamide BDBM50310487 KKZXIEYKPIMYPS-GOSISDBHSA-N
Inchi Key	KKZXIEYKPIMYPS-GOSISDBHSA-N
Inchi ID	InChI=1S/C30H27F7N4O5S/c1-3-47(44,45)14-13-40(25(42)16-19-6-11-24(31)23(15-19)30(35,36)37)18(2)27-39-26-22(5-4-12-38-26)28(43)41(27)20-7-9-21(10-8-20)46-17-29(32,33)34/h4-12,15,18H,3,13-14,16-17H2,1-2H3/t18-/m1/s1
PubChem CID	45101529
ChEMBL	CHEMBL1077831
IUPHAR	N/A
BindingDB	50310487
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has more than 10 hydrogen bond acceptor. This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
IC50	0.4 nM	PMID19632842	BindingDB,ChEMBL
IC50	0.6 nM	PMID19632842	BindingDB,ChEMBL
IC50	0.8 nM	PMID19632842	BindingDB,ChEMBL
IC50	1.0 nM	PMID19632842	BindingDB,ChEMBL
IC50	6.0 nM	PMID19632842	BindingDB,ChEMBL
IC50	15.0 nM	PMID19632842	BindingDB,ChEMBL

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