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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 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	MLS002320112
Molecular formula	C35H39FN2O5
IUPAC name	N-benzyl-2-[(2R,6R,8E,12R)-12-[(4-fluorophenyl)methyl]-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide
Molecular weight	586.704
Hydrogen bond acceptor	6
Hydrogen bond donor	2
XlogP	4.7
Synonyms	2-[(2R,6R,8E,12R)-12-[(4-fluorophenyl)methyl]-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(2-hydroxyethyl)-N-(phenylmethyl)acetamide N-benzyl-2-[(2R,6R,8E,12R)-12-(4-fluorobenzyl)-5,13-diketo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide HMS2207M17 N-benzyl-2-[(2R,6R,8E,12R)-12-[(4-fluorophenyl)methyl]-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide CHEMBL1438792 2-[(2R,6R,8E,12R)-12-[(4-fluorophenyl)methyl]-5,13-bis(oxidanylidene)-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(2-hydroxyethyl)-N-(phenylmethyl)ethanamide BDBM94075 SMR001337737 cid_44201650 [ Show all ]
Inchi Key	XLVFAOACBLRJTI-VZXXXALTSA-N
Inchi ID	InChI=1S/C35H39FN2O5/c36-31-18-16-26(17-19-31)22-30-15-9-3-8-14-29(23-33(40)38(20-21-39)25-27-10-4-1-5-11-27)34(41)37-24-32(43-35(30)42)28-12-6-2-7-13-28/h1-8,10-13,16-19,29-30,32,39H,9,14-15,20-25H2,(H,37,41)/b8-3+/t29-,30-,32+/m1/s1
PubChem CID	44201650
ChEMBL	CHEMBL1438792
IUPHAR	N/A
BindingDB	94075
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
IC50	16900.0 nM	, PubChem BioAssay data set	BindingDB,ChEMBL

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