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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	MLS001218739
Molecular formula	C21H29N3O4
IUPAC name	ethyl 4-[1-(2-methylbenzoyl)piperidine-4-carbonyl]piperazine-1-carboxylate
Molecular weight	387.48
Hydrogen bond acceptor	4
Hydrogen bond donor	0
XlogP	1.7
Synonyms	MCULE-8545941972 AKOS000431939 MolPort-002-001-314 4-(1-o-toluoylisonipecotoyl)piperazine-1-carboxylic acid ethyl ester ethyl 4-[1-(2-methylbenzoyl)piperidine-4-carbonyl]piperazine-1-carboxylate SR-01000505368-1 BAS 05435078 MLS-0445335.0001 CHEMBL1700182 SMR000612162 4-[1-(2-Methyl-benzoyl)-piperidine-4-carbonyl]-piperazine-1-carboxylic acid ethyl ester ethyl 4-[1-(2-methylphenyl)carbonylpiperidin-4-yl]carbonylpiperazine-1-carboxylate ZINC4559396 AC1MK75D BDBM80050 cid_3152307 SR-01000505368 4-[[1-[(2-methylphenyl)-oxomethyl]-4-piperidinyl]-oxomethyl]-1-piperazinecarboxylic acid ethyl ester [ Show all ]
Inchi Key	TWYGQKIOVPITPN-UHFFFAOYSA-N
Inchi ID	InChI=1S/C21H29N3O4/c1-3-28-21(27)24-14-12-23(13-15-24)19(25)17-8-10-22(11-9-17)20(26)18-7-5-4-6-16(18)2/h4-7,17H,3,8-15H2,1-2H3
PubChem CID	3152307
ChEMBL	CHEMBL1700182
IUPHAR	N/A
BindingDB	80050
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	<66000.0 nM	PubChem BioAssay data set	ChEMBL

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