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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 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	MLS-0435539.0001
Molecular formula	C22H28N2O5S2
IUPAC name	N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
Molecular weight	464.595
Hydrogen bond acceptor	7
Hydrogen bond donor	1
XlogP	3.8
Synonyms	MCULE-6932739580 Z27831774 AKOS034028907 N-(2-methoxy-5-morpholin-4-ylsulfonyl-phenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide CHEMBL1697974 N-[2-methoxy-5-(4-morpholinylsulfonyl)phenyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide ZINC13164273 BDBM68313 N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide cid_16310040 N-[2-methoxy-5-(morpholine-4-sulfonyl)phenyl]-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-2-carboxamide 920593-79-9 MolPort-004-195-537 N-(2-methoxy-5-morpholinosulfonyl-phenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide [ Show all ]
Inchi Key	DMFJVESKRGCNOS-UHFFFAOYSA-N
Inchi ID	InChI=1S/C22H28N2O5S2/c1-28-19-9-8-17(31(26,27)24-10-12-29-13-11-24)15-18(19)23-22(25)21-14-16-6-4-2-3-5-7-20(16)30-21/h8-9,14-15H,2-7,10-13H2,1H3,(H,23,25)
PubChem CID	16310040
ChEMBL	CHEMBL1697974
IUPHAR	N/A
BindingDB	68313
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	BindingDB,ChEMBL
IC50	<32000.0 nM	, PubChem BioAssay data set	BindingDB,ChEMBL

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