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GLASS

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GPCR

Name	Cannabinoid receptor 2
Species	Homo sapiens (Human)
Gene	CNR2
Synonym	Peripheral cannabinoid receptor rCB2 hCB2 cannabinoid receptor 2 (macrophage) cannabinoid receptor 2 (spleen) CB-2 CB2 CB2 receptor CB2-R CX5 [ Show all ]
Disease	Immune disorder Inflammatory bowel disease Inflammatory disease Neuropathic pain Osteoporosis Pain Atopic dermatitis Rheumatoid arthritis [ Show all ]
Length	360
Amino acid sequence	MEECWVTEIANGSKDGLDSNPMKDYMILSGPQKTAVAVLCTLLGLLSALENVAVLYLILSSHQLRRKPSYLFIGSLAGADFLASVVFACSFVNFHVFHGVDSKAVFLLKIGSVTMTFTASVGSLLLTAIDRYLCLRYPPSYKALLTRGRALVTLGIMWVLSALVSYLPLMGWTCCPRPCSELFPLIPNDYLLSWLLFIAFLFSGIIYTYGHVLWKAHQHVASLSGHQDRQVPGMARMRLDVRLAKTLGLVLAVLLICWFPVLALMAHSLATTLSDQVKKAFAFCSMLCLINSMVNPVIYALRSGEIRSSAHHCLAHWKKCVRGLGSEAKEEAPRSSVTETEADGKITPWPDSRDLDLSDC
UniProt	P34972
Protein Data Bank	5zty
GPCR-HGmod model	P34972
3D structure model	This structure is from PDB ID 5zty.
BioLiP	BL0438927
Therapeutic Target Database	T37693
ChEMBL	CHEMBL253
IUPHAR	57
DrugBank	BE0000095

Ligand

Name	JTE 907
Molecular formula	C24H26N2O6
IUPAC name	N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carboxamide
Molecular weight	438.48
Hydrogen bond acceptor	6
Hydrogen bond donor	2
XlogP	4.4
Synonyms	LS-193232 N-(Benzo[d][1,3]dioxol-5-ylmethyl)-7-Methoxy-2-oxo-8-(pentyloxy)-1,2-dihydroquinolin-3-carboxamide ZINC1548888 AKOS027288988 DAV3Q7SNOL N-(1,3-benzodioxol-5-ylmethyl)-2-hydroxy-7-methoxy-8-(pentyloxy)quinoline-3-carboxamide PDSP1_000770 282089-49-0 BRD-K63150726-001-01-3 J-017001 JTE907 N-(benzo[d][1,3]dioxol-5-ylmethyl)-7-methoxy-2-oxo-8-(pentyl UNII-DAV3Q7SNOL CHEMBL178372 MolPort-023-276-450 N-(BENZO[D][1,3]DIOXOL-5-YLMETHYL)-7-METHOXY-2-OXO-8-(PENTYLOXY)-1,2-DIHYDROQUINOLINE-3-CARBOXAMIDE B7073 GRAJFFFXJYFVOC-UHFFFAOYSA-N N-(1,3-Benzodioxole-5-ylmethyl)-2-oxo-7-methoxy-8-pentoxy-1,2-dihydro-3-quinolinecarboxamide PDSP2_000758 3-Quinolinecarboxamide, N-(1,3-benzodioxol-5-ylmethyl)-1,2-dihydro-7-methoxy-2-oxo-8-(pentyloxy)- CHEBI:93098 KB-56105 N-(Benzo[d][1,3]dioxol-5-ylmethyl)-7-Methoxy-2-oxo-8-(pentyloxy)-1,2-dihydro-quinolin-3-carboxamide Z1716 AKOS024457125 CTK8E7882 N-(1,3-BENZODIOXOL-5-YLMETHYL)-1,2-DIHYDRO-7-METHOXY-2-OXO-8-(PENTYLOXY)-3-QUINOLINECARBOXAMIDE NCGC00159582-01 BDBM85739 HMS3269I13 N-(Benzo[d][1,3]dioxol-5-ylmethyl)-2-hydroxy-7-methoxy-8-(pentyloxy)quinoline-3-carboxamide SCHEMBL3684662 7-Methoxy-2-oxo-8-pentyloxy-1,2-dihydro-quinoline-3-carboxylic acid (benzo[1,3]dioxol-5-yl-methyl)-amide JTE-907 [ Show all ]
Inchi Key	GRAJFFFXJYFVOC-UHFFFAOYSA-N
Inchi ID	InChI=1S/C24H26N2O6/c1-3-4-5-10-30-22-19(29-2)9-7-16-12-17(24(28)26-21(16)22)23(27)25-13-15-6-8-18-20(11-15)32-14-31-18/h6-9,11-12H,3-5,10,13-14H2,1-2H3,(H,25,27)(H,26,28)
PubChem CID	9867770
ChEMBL	CHEMBL178372
IUPHAR	N/A
BindingDB	85739
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
EC50	<316.23 nM	PMID20031412	ChEMBL
IC50	25.0 nM	PMID16539390	BindingDB
IC50	25.12 nM	PMID16539390	ChEMBL
IC50	644.0 nM	PMID24445310	ChEMBL
Imax	80.0 %	PMID16539390	ChEMBL
Inhibition	129.5 %	PMID24445310	ChEMBL
Kd	158.49 nM	PMID20031412	ChEMBL
Ki	0.087 nM	PMID21872477	BindingDB,ChEMBL
Ki	0.38 nM	PMID15664857	BindingDB,ChEMBL
Ki	1.55 nM	PMID15664857	BindingDB,ChEMBL
Ki	35.9 nM	PMID11160626, PMID15664857, PMID21183257	BindingDB,ChEMBL
Ki	130.0 nM	PMID20031412	BindingDB,ChEMBL

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