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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	Ibipinabant
Molecular formula	C23H20Cl2N4O2S
IUPAC name	(4S)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
Molecular weight	487.399
Hydrogen bond acceptor	4
Hydrogen bond donor	1
XlogP	5.3
Synonyms	UNII-O5CSC6WH1T (S)-3-(4-chlorophenyl)-N-(4-chlorophenylsulfonyl)-N''-methyl-4-phenyl-4,5-dihydropyrazole-1-carboxamidine 464213-10-3 BRD-K17023466-001-01-3 NCGC00386621-02 (4s)-(-)-3-(4-chlorophenyl)-N-methyl-N'-[(4-chlorophenyl)sulfonyl]-4-phenyl-4,5-dihydro-1h-pyrazole-1-carboxamidine 1794AH CHEMBL412262 Ibipinabant; SLV 319, (S)-(-)- SLV 319 SR-01000946296 (S)-3-(4-chlorophenyl)-N''-(4-chlorophenylsulfonyl)-N-methyl-4-phenyl-4,5-dihydro-1H-pyrazole-1-carboximidamide 4-Chloro-N-[1-[(S)-3-(4-chloro-phenyl)-4-phenyl-4,5-dihydro-pyrazol-1-yl]-1-methylamino-meth-(E)-ylidene]-benzenesulfonamide BMS 646256 GTPL9234 LS-193349 ZINC3964747 (S)-SLV 319 4S-(-)-3-(4-chlorophenyl)-N-methyl-N''-[(4-chlorophenyl)-sulfonyl]-4-phenyl-4,5-dihydro-1H-pyrazole-1-caboxamidine C23H20Cl2N4O2S Ibipinabant (USAN/INN) O5CSC6WH1T SLV-319 (4S)-3-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-methyl-4-phenyl-4,5-dihydropyrazole-1-carboximidamide 1H-Pyrazole-1-carboximidamide, 3-(4-chlorophenyl)-N-((4-chlorophenyl)sulfonyl)-4,5-dihydro-N'-methyl-4-phenyl-, (4S)- B7689 D09349 JD 5001 SR-01000946296-1 (S)-3-(4-chlorophenyl)-N''-(4-chlorophenylsulfonyl)-N-methyl-4-phenyl-4,5-dihydropyrazole-1-carboxamidine 4-Chloro-N-[1-[(S)-3-(4-chloro-phenyl)-4-phenyl-4,5-dihydro-pyrazol-1-yl]-1-methylamino-meth-(Z)-ylidene]-benzenesulfonamide BMS-646256 HMS3650K08 MolPort-042-665-746 ( inverted exclamation markA)-SLV 319 (S,Z)-3-(4-chlorophenyl)-N-(4-chlorophenylsulfonyl)-N''-methyl-4-phenyl-4,5-dihydropyrazole-1-carboxamidine Ibipinabant [USAN:INN] SCHEMBL304252 SLV319 (E)-(4S)-3-(4-Chlorophenyl)-N'-((4-chlorophenyl)sulfonyl)-N-methyl-4-phenyl-4,5-dihydro-1H-pyrazole-1-carboximidamide 213I103 BDBM50230537 DB12649 JD-5001 [ Show all ]
Inchi Key	AXJQVVLKUYCICH-OAQYLSRUSA-N
Inchi ID	InChI=1S/C23H20Cl2N4O2S/c1-26-23(28-32(30,31)20-13-11-19(25)12-14-20)29-15-21(16-5-3-2-4-6-16)22(27-29)17-7-9-18(24)10-8-17/h2-14,21H,15H2,1H3,(H,26,28)/t21-/m1/s1
PubChem CID	9826744
ChEMBL	CHEMBL412262
IUPHAR	9234
BindingDB	50230537
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has a partition coefficient log P greater than 5.

Experimental Data

Parameter	Value	Reference	Database source
IC50	1100.0 nM	PMID17181138	ChEMBL
Ki	1995.26 nM	PMID19338356	ChEMBL
Ki	7493.0 nM	PMID16140010	ChEMBL
Ki	7943.0 nM	PMID20137935, PMID18363352, PMID19520572, PMID14736243	BindingDB,IUPHAR,ChEMBL

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