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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	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	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 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 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 83002-04-4 [ 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	730, 734
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	100.0 %	PMID19500981	ChEMBL
Activity	104.3 %	PMID26035635, PMID21667972	ChEMBL
Activity	161.0 %	MedChemComm, (2014) 5:5:632	ChEMBL
Activity	228.0 %	PMID19278853	ChEMBL
Bmax	1.0 pmol/mg	PMID17004712	ChEMBL
EC50	0.26 nM	PMID18680277	BindingDB,ChEMBL
EC50	0.28 nM	PMID17630726	BindingDB,ChEMBL
EC50	0.437 nM	PMID26203658	BindingDB
EC50	0.437 nM	PMID26203658	ChEMBL
EC50	0.631 nM	PMID21885167	ChEMBL
EC50	0.7 nM	PMID23085772	BindingDB,ChEMBL
EC50	1.259 nM	PMID20688519	ChEMBL
EC50	1.4 nM	PMID25065940	BindingDB
EC50	1.43 nM	PMID25065940	ChEMBL
EC50	2.28 nM	PMID18680277, PMID24900561, PMID22916707	BindingDB,ChEMBL
EC50	2.3 nM	PMID24900561	BindingDB
EC50	3.9 nM	PMID25072877	BindingDB,ChEMBL
EC50	4.9 nM	PMID26529344	ChEMBL
EC50	5.0 nM	PMID18666769	BindingDB,ChEMBL
EC50	7.0 nM	PMID25644673	ChEMBL
EC50	7.0 nM	PMID25644673	BindingDB
EC50	7.9 nM	PMID26151231	BindingDB
EC50	7.93 nM	PMID26151231	ChEMBL
EC50	8.0 nM	PMID25096297	ChEMBL
EC50	8.0 nM	PMID25096297	BindingDB
EC50	10.3 nM	PMID19115816	BindingDB,ChEMBL
EC50	12.88 nM	PMID25096297, PMID24984935	ChEMBL
EC50	13.0 nM	PMID25096297, PMID24984935	BindingDB
EC50	19.95 nM	PMID21316962, MedChemComm, (2010) 1:1:54, PMID21074434	BindingDB,ChEMBL
EC50	25.12 nM	PMID22421020	ChEMBL
EC50	158.49 nM	PMID17027269	ChEMBL
Emax	-90.1 %	PMID26529344	ChEMBL
Emax	67.36 %	PMID25096297	ChEMBL
Emax	72.1 %	PMID25065940	ChEMBL
Emax	100.0 %	PMID18666769, PMID17630726, PMID24984935, PMID23085772, PMID19115816	ChEMBL
Emax	348.0 %	PMID25072877	ChEMBL
IC50	0.13 nM	PMID20047779	BindingDB,ChEMBL
IC50	0.21 nM	PMID23582449	ChEMBL
IC50	0.31 nM	PMID23466604	ChEMBL
IC50	0.77 nM	PMID17630726	BindingDB,ChEMBL
IC50	0.9 nM	PMID26988801, PMID27876250	ChEMBL
IC50	1.4 nM	PMID18983139	ChEMBL
IC50	2.1 nM	PMID17884496, PMID18006322	BindingDB,ChEMBL
IC50	2.5 nM	PMID17027269	BindingDB
IC50	2.512 nM	PMID17027269	ChEMBL
IC50	9.0 nM	PMID26988801, PMID27876250	BindingDB
IC50	14.0 nM	PMID10465552	BindingDB
IC50	14.4 nM	PMID10465552	ChEMBL
IC50	27.5 nM	PMID10465552	ChEMBL
IC50	28.0 nM	PMID10465552	BindingDB
Inhibition	88.8 %	PMID23659286	ChEMBL
Kd	0.398107 - 3.16228 nM	PMID7775459, PMID8819477, PMID8526880, PMID1718258, PMID1331766, PMID8636122	IUPHAR
Kd	1.8 nM	PMID24092756	BindingDB
Ki	0.27 nM	PMID23466604	ChEMBL
Ki	0.316 nM	PMID21316962	BindingDB
Ki	0.3162 nM	PMID21316962, MedChemComm, (2010) 1:1:54, PMID21074434	ChEMBL
Ki	0.49 nM	PMID21867920	BindingDB
Ki	0.52 nM	PMID25072877	BindingDB
Ki	0.52 nM	PMID25072877	ChEMBL
Ki	0.58 nM	PMID23865723, PMID20218623	BindingDB,ChEMBL
Ki	0.58 nM	PMID23865723	BindingDB
Ki	0.6 nM	PMID21183257	BindingDB,ChEMBL
Ki	0.630958 - 5.01187 nM	PMID7565624, PMID8819477, PMID10188977	IUPHAR
Ki	1.2 nM	PMID18983139	ChEMBL
Ki	1.259 nM	PMID21885167	ChEMBL
Ki	1.28 nM	PMID24900561, PMID22916707	BindingDB,ChEMBL
Ki	1.3 nM	PMID24900561	BindingDB
Ki	1.36 nM	PMID20688519	BindingDB,ChEMBL
Ki	1.37 nM	PMID19278853	ChEMBL
Ki	1.37 nM	PMID19278853	BindingDB
Ki	5.2 nM	PMID11960486, PMID10465552	BindingDB,ChEMBL
Ki	13.0 nM	PMID16213718	BindingDB,ChEMBL
Log Ki	-0.19 nM	PMID10882356	ChEMBL