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GLASS

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GPCR

Name	Cannabinoid receptor 1
Species	Homo sapiens (Human)
Gene	CNR1
Synonym	CB1 Central cannabinoid receptor SKR6R THC receptor CB1R CANN6 CB1 receptor Neuronal cannabinoid receptor Cann7 CB-R [ Show all ]
Disease	Obesity; Diabetes Chemotherapy-induced nausea Diabetes; Obesity Drug abuse Hypertension; Diabetes; Obesity Insomnia Ischemia Lipid metabolism disorder Metabolic disorders Obesity Type 2 diabetes Schizophrenia Psychotic disorders Postherpetic neuralgia Ovarian cancer Obesity; Metabolic disorders Nicotine dependence; Obesity Neuropathic pain Cerebrovascular ischaemia Central nervous system disease Pain Anorexia Endocrine disease [ Show all ]
Length	472
Amino acid sequence	MKSILDGLADTTFRTITTDLLYVGSNDIQYEDIKGDMASKLGYFPQKFPLTSFRGSPFQEKMTAGDNPQLVPADQVNITEFYNKSLSSFKENEENIQCGENFMDIECFMVLNPSQQLAIAVLSLTLGTFTVLENLLVLCVILHSRSLRCRPSYHFIGSLAVADLLGSVIFVYSFIDFHVFHRKDSRNVFLFKLGGVTASFTASVGSLFLTAIDRYISIHRPLAYKRIVTRPKAVVAFCLMWTIAIVIAVLPLLGWNCEKLQSVCSDIFPHIDETYLMFWIGVTSVLLLFIVYAYMYILWKAHSHAVRMIQRGTQKSIIIHTSEDGKVQVTRPDQARMDIRLAKTLVLILVVLIICWGPLLAIMVYDVFGKMNKLIKTVFAFCSMLCLLNSTVNPIIYALRSKDLRHAFRSMFPSCEGTAQPLDNSMGDSDCLHKHANNAASVHRAAESCIKSTVKIAKVTMSVSTDTSAEAL
UniProt	P21554
Protein Data Bank	5tjv, 5u09, 5xr8, 5xra, 6n4b, 5tgz
GPCR-HGmod model	P21554
3D structure model	This structure is from PDB ID 5tjv.
BioLiP	BL0384680, BL0364157, BL0384679, BL0384681, BL0384682, BL0384683, BL0384684, BL0440253, BL0440254,BL0440255, BL0363267, BL0361447, BL0361446
Therapeutic Target Database	T76685
ChEMBL	CHEMBL218
IUPHAR	56
DrugBank	BE0000061

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	7-Methoxy-2-oxo-8-pentyloxy-1,2-dihydro-quinoline-3-carboxylic acid (benzo[1,3]dioxol-5-yl-methyl)-amide JTE-907 N-(Benzo[d][1,3]dioxol-5-ylmethyl)-2-hydroxy-7-methoxy-8-(pentyloxy)quinoline-3-carboxamide SCHEMBL3684662 AKOS027288988 DAV3Q7SNOL LS-193232 N-(Benzo[d][1,3]dioxol-5-ylmethyl)-7-Methoxy-2-oxo-8-(pentyloxy)-1,2-dihydroquinolin-3-carboxamide ZINC1548888 282089-49-0 BRD-K63150726-001-01-3 J-017001 N-(1,3-benzodioxol-5-ylmethyl)-2-hydroxy-7-methoxy-8-(pentyloxy)quinoline-3-carboxamide PDSP1_000770 CHEMBL178372 JTE907 N-(benzo[d][1,3]dioxol-5-ylmethyl)-7-methoxy-2-oxo-8-(pentyl UNII-DAV3Q7SNOL B7073 GRAJFFFXJYFVOC-UHFFFAOYSA-N MolPort-023-276-450 N-(BENZO[D][1,3]DIOXOL-5-YLMETHYL)-7-METHOXY-2-OXO-8-(PENTYLOXY)-1,2-DIHYDROQUINOLINE-3-CARBOXAMIDE 3-Quinolinecarboxamide, N-(1,3-benzodioxol-5-ylmethyl)-1,2-dihydro-7-methoxy-2-oxo-8-(pentyloxy)- CHEBI:93098 N-(1,3-Benzodioxole-5-ylmethyl)-2-oxo-7-methoxy-8-pentoxy-1,2-dihydro-3-quinolinecarboxamide PDSP2_000758 AKOS024457125 CTK8E7882 KB-56105 N-(Benzo[d][1,3]dioxol-5-ylmethyl)-7-Methoxy-2-oxo-8-(pentyloxy)-1,2-dihydro-quinolin-3-carboxamide Z1716 BDBM85739 HMS3269I13 N-(1,3-BENZODIOXOL-5-YLMETHYL)-1,2-DIHYDRO-7-METHOXY-2-OXO-8-(PENTYLOXY)-3-QUINOLINECARBOXAMIDE NCGC00159582-01 [ 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
Inhibition	37.6 %	PMID24445310	ChEMBL
Ki	2370.0 nM	PMID21183257	BindingDB,ChEMBL
Ki	3924.0 nM	PMID20031412	BindingDB,ChEMBL

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