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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-0463045.0001
Molecular formula	C19H21N3O3
IUPAC name	6-tert-butyl-N-[(Z)-pyridin-2-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
Molecular weight	339.395
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	3.6
Synonyms	7-tert-butyl-N'-[(Z)-pyridin-2-ylmethylidene]-2,3-dihydro-1,4-benzodioxine-2-carbohydrazide AKOS005527234 SMR000212022 369395-02-8 CHEMBL1904956 6-tert-butyl-N-[(Z)-pyridin-2-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide MLS000588022 BDBM83208 STK745341 6-tert-butyl-N-[(Z)-2-pyridinylmethylideneamino]-2,3-dihydro-1,4-benzodioxin-3-carboxamide cid_5928021 7-tert-Butyl-2,3-dihydro-benzo[1,4]dioxine-2-carboxylic acid [1-pyridin-2-yl-meth-(Z)-ylidene]-hydrazide AC1NZ9D7 MolPort-000-708-958 6-tert-butyl-N-[(Z)-2-pyridylmethyleneamino]-2,3-dihydro-1,4-benzodioxin-3-carboxamide [ Show all ]
Inchi Key	JDJGSIZJBSTISP-NHDPSOOVSA-N
Inchi ID	InChI=1S/C19H21N3O3/c1-19(2,3)13-7-8-15-16(10-13)25-17(12-24-15)18(23)22-21-11-14-6-4-5-9-20-14/h4-11,17H,12H2,1-3H3,(H,22,23)/b21-11-
PubChem CID	5928021
ChEMBL	CHEMBL1904956
IUPHAR	N/A
BindingDB	83208
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	25168.0 nM	PubChem BioAssay data set	ChEMBL

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