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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	CP55940
Molecular formula	C24H40O3
IUPAC name	2-[(1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)phenol
Molecular weight	376.581
Hydrogen bond acceptor	3
Hydrogen bond donor	3
XlogP	6.1
Synonyms	BDBM50072775 CP 55,940 CP-56,667 GTPL734 MLS002153159 Phenol, 5-(1,1-dimethylheptyl)-2-((1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl)-, rel- SR-01000075740-4 2-[(1r,2r,5r)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)phenol 86687-39-0 CCG-204284 CP 868388 D0D6OH KFY70972J5 NCGC00024896-03 rel-5-(1,1-dimethylheptyl)-2-[(1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-phenol UNII-8YX8JK1BQG component YNZFFALZMRAPHQ-SYYKKAFVSA-N (1r,3r,4r)-3-[2-hydroxy-4-(1,1-dimethylheptyl)phenyl]-4-(3-hydroxypropyl)cyclohexan-1-ol 5-(1,1-Dimethyl-heptyl)-2-[(4R,6R)-5-hydroxy-2-((R)-3-hydroxy-propyl)-cyclohexyl]-phenol AKOS024458710 CHEMBL559612 CP-55940 [(-)-AC],XIV FT-0641893 LP00189 PDSP2_000199 SR-01000075740 ZINC2568244 (S)-3-[3-(1-Carboxy-1-methylethoxy)phenyl]piperidine-1-carboxylic Acid 4-Isopropylbenzyl Ester 83002-04-4 C 1112 CP 55940 CP55,940 HMS2236E04 NCGC00015212-01 Phenol, 5-(1,1-dimethylheptyl)-2-(5-hydroxy-2-(3-hydroxypropyl)cyclohexyl)-, (1alpha,2beta,5alpha)- SR-01000597481 3-(2-hydroxy-4-(1,1-dimethylheptyl)phenyl)-4-(3-hydroxypropyl)cyclohexanol AC1L2XOK CHEMBL48552 CP-55,940 D0EQ0T Lopac-C-1112 NCGC00024896-04 SCHEMBL120410 UNII-KFY70972J5 (3S)-3-[3-(1-Carboxy-1-methylethoxy)phenyl]-1-piperidinecarboxylic Acid 1-[[4-(1-Methylethyl)phenyl]methyl] Ester 5-(1,1-Dimethylheptyl)-2-(5-hydroxy-2-(3-hydroxypropyl)cyclohexyl)phenol AN-36089 ChEMBL_75020 CP-55940, >98% (HPLC), powder GTPL730 LS-104511 PDSP2_000671 SR-01000075740-1 [3H]CP55940 2-((1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl)-5-(2-methyloctan-2-yl)phenol 83003-12-7 C24H40O3 CP 56667 HMS3649D17 NCGC00024896-02 Phenol, 5-(1,1-dimethylheptyl)-2-(5-hydroxy-2-(3-hydroxypropyl)cyclohexyl)-,(1alpha,2beta,5alpha)- SR-01000597481-1 (+-)-CP 55940 5-(1,1-Dimethyl-heptyl)-2-[(1R,2R,5R)-5-hydroxy-2-(3-hydroxy-propyl)-cyclohexyl]-phenol AC1Q59U5 CP-55940 EU-0100189 Lopac0_000189 NCGC00024896-05 SMR001230653 YNZFFALZMRAPHQ-SYYKKAFVSA-N (?)-CP-55940 5-(1,1-Dimethylheptyl)-2-[5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]phenol [ Show all ]
Inchi Key	YNZFFALZMRAPHQ-SYYKKAFVSA-N
Inchi ID	InChI=1S/C24H40O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,13,16,18,20,22,25-27H,4-10,12,14-15,17H2,1-3H3/t18-,20-,22-/m1/s1
PubChem CID	104895
ChEMBL	CHEMBL559612
IUPHAR	734, 730
BindingDB	50072775
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
Activity	102.6 %	PMID26035635, PMID21667972	ChEMBL
Activity	103.0 %	PMID17149879	ChEMBL
Activity	145.6 %	PMID16392793	ChEMBL
Activity	156.0 %	MedChemComm, (2014) 5:5:632	ChEMBL
Activity	230.5 %	PMID17915849	ChEMBL
EC	23.29 nM	PMID23072339	ChEMBL
EC50	0.35 nM	PMID17630726	BindingDB,ChEMBL
EC50	0.43 nM	PMID18680277	BindingDB,ChEMBL
EC50	0.576 nM	PMID26203658	BindingDB
EC50	0.576 nM	PMID26203658	ChEMBL
EC50	0.69 nM	PMID17919913	BindingDB,ChEMBL
EC50	0.7943 nM	PMID21885167	ChEMBL
EC50	0.86 nM	PMID17884496, PMID18006322	BindingDB,ChEMBL
EC50	0.88 nM	PMID18680277	BindingDB,ChEMBL
EC50	1.0 nM	PMID24900561	BindingDB
EC50	1.0 nM	PMID24900561, PMID22916707	BindingDB,ChEMBL
EC50	2.37 nM	PMID25065940	ChEMBL
EC50	2.4 nM	PMID25065940	BindingDB
EC50	2.7 nM	PMID18666769	BindingDB,ChEMBL
EC50	4.13 nM	PMID24125850	ChEMBL
EC50	4.21 nM	PMID23855811	ChEMBL
EC50	6.1 nM	PMID16392793, PMID20979417	BindingDB,ChEMBL
EC50	7.4 nM	PMID23085772	BindingDB,ChEMBL
EC50	8.66 nM	PMID19115816	BindingDB,ChEMBL
EC50	9.3 nM	PMID25072877	BindingDB,ChEMBL
EC50	11.0 nM	PMID24729834	BindingDB,ChEMBL
EC50	26.0 nM	PMID25644673	BindingDB,ChEMBL
EC50	30.7 nM	PMID26151231	ChEMBL
EC50	31.0 nM	PMID26151231	BindingDB
EC50	40.74 nM	PMID24984935	ChEMBL
EC50	41.0 nM	PMID24984935	BindingDB
EC50	47.0 nM	PMID23406429	BindingDB
EC50	47.1 nM	PMID23406429	ChEMBL
Emax	66.52 %	PMID25065940	ChEMBL
Emax	85.0 %	PMID17919913	ChEMBL
Emax	100.0 %	PMID17630726, PMID23085772, PMID18006322, PMID18666769, PMID17884496, PMID24984935, PMID19115816, PMID26151231	ChEMBL
Emax	145.6 %	PMID16392793	ChEMBL
Emax	222.0 %	PMID25072877	ChEMBL
Emax	230.5 %	PMID20979417	ChEMBL
IC50	0.82 nM	PMID17884496, PMID18006322	BindingDB,ChEMBL
IC50	1.3 nM	PMID17630726	BindingDB,ChEMBL
Inhibition	37.0 %	PMID23631463	ChEMBL
Inhibition	90.3 %	PMID23659286	ChEMBL
Kd	0.199526 - 7.94328 nM	PMID7565624, PMID8819477, PMID8679694, PMID8636122, PMID7689702, PMID8647116	IUPHAR
Ki	0.15 nM	PMID11741470	BindingDB,ChEMBL
Ki	0.316 nM	PMID21316962	BindingDB
Ki	0.3162 nM	PMID21316962, MedChemComm, (2010) 1:1:54, PMID21074434	ChEMBL
Ki	0.439 nM	PMID19278853	BindingDB,ChEMBL
Ki	0.5012 nM	PMID21885167	ChEMBL
Ki	0.6 nM	PMID21183257	BindingDB,ChEMBL
Ki	0.62 nM	PMID20688519	BindingDB,ChEMBL
Ki	0.630958 - 2.51188 nM	PMID7565624, PMID8819477, PMID10188977	IUPHAR
Ki	0.68 nM	PMID20218623	BindingDB,ChEMBL
Ki	0.69 nM	PMID17919913, PMID23865723	BindingDB,ChEMBL
Ki	0.69 nM	PMID23865723	BindingDB
Ki	0.7 nM	PMID16213718	BindingDB,ChEMBL
Ki	0.83 nM	PMID21867920	BindingDB
Ki	0.89 nM	PMID25072877	BindingDB
Ki	0.89 nM	PMID25072877	ChEMBL
Ki	1.3 nM	PMID23849204	ChEMBL
Ki	1.4 nM	PMID24900561	BindingDB
Ki	1.42 nM	PMID24900561, PMID22916707	BindingDB,ChEMBL
Ki	1.8 nM	PMID18666769	BindingDB,ChEMBL
Ki	9.7 nM	PMID27240274	BindingDB
Ki	9.73 nM	PMID27240274	ChEMBL
Ki	15.4 nM	PMID23849204, PMID16392793, PMID20979417	BindingDB,ChEMBL
Ki	27.0 nM	PMID24139843	ChEMBL
Log Ki	-0.007 nM	PMID10882356	ChEMBL