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GLASS

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Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
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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	MLS-0435537.0001
Molecular formula	C21H26N2O5S2
IUPAC name	N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
Molecular weight	450.568
Hydrogen bond acceptor	7
Hydrogen bond donor	1
XlogP	3.3
Synonyms	N-(2-methoxy-5-morpholinosulfonyl-phenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide MCULE-9145343109 Z27833867 AKOS000942599 N-(2-methoxy-5-morpholin-4-ylsulfonyl-phenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide CHEMBL1733898 N-[2-methoxy-5-(4-morpholinylsulfonyl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide ZINC9642793 BDBM68311 N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide cid_16305071 N-[2-methoxy-5-(morpholine-4-sulfonyl)phenyl]-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carboxamide 878937-27-0 MolPort-003-199-454 [ Show all ]
Inchi Key	BZXFRVYHKUFYBJ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C21H26N2O5S2/c1-27-18-8-7-16(30(25,26)23-9-11-28-12-10-23)14-17(18)22-21(24)20-13-15-5-3-2-4-6-19(15)29-20/h7-8,13-14H,2-6,9-12H2,1H3,(H,22,24)
PubChem CID	16305071
ChEMBL	CHEMBL1733898
IUPHAR	N/A
BindingDB	68311
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	<32000.0 nM	PubChem BioAssay data set	ChEMBL
IC50	20600.0 nM	, PubChem BioAssay data set	BindingDB,ChEMBL

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