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GLASS

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GPCR

Name	C-X-C chemokine receptor type 5
Species	Homo sapiens (Human)
Gene	CXCR5
Synonym	BLR-1 NLR neurolymphatic receptor Monocyte-derived receptor 15 MDR15 MDR-15 Gpcr6 CXCR5 CXCR-5 CXC-R5 CD185 Burkitt lymphoma receptor 1 [ Show all ]
Disease	Systemic lupus erythematosus
Length	372
Amino acid sequence	MNYPLTLEMDLENLEDLFWELDRLDNYNDTSLVENHLCPATEGPLMASFKAVFVPVAYSLIFLLGVIGNVLVLVILERHRQTRSSTETFLFHLAVADLLLVFILPFAVAEGSVGWVLGTFLCKTVIALHKVNFYCSSLLLACIAVDRYLAIVHAVHAYRHRRLLSIHITCGTIWLVGFLLALPEILFAKVSQGHHNNSLPRCTFSQENQAETHAWFTSRFLYHVAGFLLPMLVMGWCYVGVVHRLRQAQRRPQRQKAVRVAILVTSIFFLCWSPYHIVIFLDTLARLKAVDNTCKLNGSLPVAITMCEFLGLAHCCLNPMLYTFAGVKFRSDLSRLLTKLGCTGPASLCQLFPSWRRSSLSESENATSLTTF
UniProt	P32302
Protein Data Bank	N/A
GPCR-HGmod model	P32302
3D structure model	This predicted structure model is from GPCR-EXP P32302.
BioLiP	N/A
Therapeutic Target Database	T09528
ChEMBL	CHEMBL1075315
IUPHAR	N/A
DrugBank	N/A

Ligand

Name	MLS-0103364.0001
Molecular formula	C22H25NO3
IUPAC name	1-[3-(4-tert-butylphenoxy)propyl]-7-methylindole-2,3-dione
Molecular weight	351.446
Hydrogen bond acceptor	3
Hydrogen bond donor	0
XlogP	5.0
Synonyms	1-[3-(4-tert-butylphenoxy)propyl]-7-methyl-1H-indole-2,3-dione AC1MOO5A MCULE-9403189597 1-[3-(4-tert-butylphenoxy)propyl]-7-methyl-isatin BDBM83206 MolPort-000-262-800 620932-30-1 cid_3372218 Z57728788 1-[3-(4-tert-butylphenoxy)propyl]-7-methyl-2,3-dihydro-1H-indole-2,3-dione AKOS001203401 1-[3-(4-tert-butylphenoxy)propyl]-7-methylindole-2,3-dione SMR000127552 HMS2255O14 ZINC3647810 1-[3-(4-tert-butylphenoxy)propyl]-7-methyl-indole-2,3-dione AT-057/42304537 MLS000522284 1-{3-[4-(tert-butyl)phenoxy]propyl}-7-methylbenzo[d]azolidine-2,3-dione CHEMBL1522544 ST50080712 [ Show all ]
Inchi Key	PESHQZFOQZCWKC-UHFFFAOYSA-N
Inchi ID	InChI=1S/C22H25NO3/c1-15-7-5-8-18-19(15)23(21(25)20(18)24)13-6-14-26-17-11-9-16(10-12-17)22(2,3)4/h5,7-12H,6,13-14H2,1-4H3
PubChem CID	3372218
ChEMBL	CHEMBL1522544
IUPHAR	N/A
BindingDB	83206
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	24253.0 nM	PubChem BioAssay data set	ChEMBL

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