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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	Win-55212-2
Molecular formula	C27H26N2O3
IUPAC name	[(11R)-2-methyl-11-(morpholin-4-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-naphthalen-1-ylmethanone
Molecular weight	426.516
Hydrogen bond acceptor	4
Hydrogen bond donor	0
XlogP	4.4
Synonyms	NCGC00016210-06 SCHEMBL118531 (r)-(+)-[2,3-dihydro-5-methyl-3-(4-morpholinylmethyl)pyrrolo[1,2,3-de]-1,4-benzoxazin-6-yl]-1-naphthalenylmethanone CHEBI:73295 HQVHOQAKMCMIIM-HXUWFJFHSA-N Methanone, (2,3-dihydro-5-methyl-3-(4-morpholinylmethyl)pyrrolo(1,2,3-de)-1,4-benzoxazin-6-yl)-1-naphthalenyl-, (+)- NCGC00161310-01 WIN 55,212-2 ZINC25783468 (11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-[(naphthalen-1-yl)carbonyl]-9-oxa-1-azatricyclo[6.3.1.0^{4,12}]dodeca-2,4,6,8(12)-tetraene 1319206-37-5 BDBM21281 D0J7RW NCGC00016210-04 NCGC00161310-04 WIN-2 (2,3-Dihydro-5-methyl-3-((4-morpholinyl)methyl)pyrrolo-(1,2,3-de)-1,4-benzoxazin-6-yl)(1-naphthalenyl)methanone monomethanesulfonate 5H31GI9502 BSPBio_001538 HMS1791M20 Lopac0_001278 NCGC00016210-07 UNII-5H31GI9502 WIN55,212-2 (R)-(+)-[2,3-dihydro-5-methyl-3-(4-morpholinylmethyl)pyrrolo[1,2,3-de]-1,4-benzoxazin-6-yl]-1-naphthalenylmethanone mesylate AJ-82127 NCGC00016210-02 NCGC00161310-02 WIN 55212 2 [(3R)-5-methyl-3-(morpholin-4-ylmethyl)-2,3-dihydro[1,4]oxazino[2,3,4-hi]indol-6-yl](1-naphthyl)methanone (2,3-Dihydro-5-methyl-3-((4-morpholinyl)methyl)pyrrolo-(1,2,3-de)-1,4-benzoxazin-6-yl)(1-naphthalenyl)methanone 134959-51-6 BRD-K88282786-001-02-0 FT-0675859 NCGC00016210-05 NCGC00161310-05 WIN-55212 (R)-( )-Win 55212-2 6H-Pyrrolo(3,2,1-ij)quinolin-6-one, 4,5-dihydro-2-methyl-4-(4-morpholinylmethyl)-1-(1-naphthalenylcarbonyl)-, (R)- CCG-205351 HMS1989M20 Methanone, ((3R)-2,3-dihydro-5-methyl-3-(4-morpholinylmethyl)pyrrolo(1,2,3-de)-1,4-benzoxazin-6-yl)-1-naphthalenyl- NCGC00016210-08 Win 55,212 WIN55212-2 (11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-(naphthalen-1-ylcarbonyl)-9-oxa-1-azatricyclo[6.3.1.0^{4,12}]dodeca-2,4(12),5,7-tetraene 131543-22-1 AKOS030534882 CHEMBL188 NCGC00016210-03 NCGC00161310-03 WIN 55212-2 (2,3-dihydro-5-methyl-3-((4-morpholinyl)methyl)pyrrolo-(1,2,3-de)-1,4-benzoxazin-6-yl)(1-naphthalenyl)methanone monomethanesulfonat BRD-K88282786-066-04-9 GTPL733 [ Show all ]
Inchi Key	HQVHOQAKMCMIIM-HXUWFJFHSA-N
Inchi ID	InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1
PubChem CID	5311501
ChEMBL	CHEMBL188
IUPHAR	733
BindingDB	21281
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Activity	0.69 pmol	PMID18207393	ChEMBL
Activity	1.27 pmol	PMID18207393	ChEMBL
Activity	3.1 pmol	PMID18585913	ChEMBL
Activity	61.0 %	MedChemComm, (2010) 1:1:54	ChEMBL
Activity	113.0 %	PMID19921781	ChEMBL
Bmax	1.2 pmol/mg	PMID17004712	ChEMBL
EC50	12.0 nM	PMID17630726	BindingDB
EC50	12.3 nM	PMID17630726	ChEMBL
EC50	31.62 nM	PMID21885167, PMID20688519	ChEMBL
EC50	37.0 nM	PMID19921781	BindingDB,ChEMBL
EC50	37.6 nM	PMID16562853	BindingDB,ChEMBL
EC50	50.12 nM	MedChemComm, (2010) 1:1:54, PMID21316962, PMID21074434	BindingDB,ChEMBL
EC50	110.0 nM	PMID23227781	BindingDB,ChEMBL
EC50	112.0 nM	PMID22607668	BindingDB,ChEMBL
EC50	316.23 nM	PMID17027269	ChEMBL
EC50	1760.0 nM	PMID23621789	BindingDB,ChEMBL
Emax	98.3 %	PMID17630726	ChEMBL
IC50	2.0 nM	PMID17582659	BindingDB,ChEMBL
IC50	16.0 nM	PMID20875743	BindingDB,ChEMBL
IC50	17.0 nM	PMID17521907	BindingDB,ChEMBL
IC50	59.0 nM	PMID23227781	BindingDB,ChEMBL
IC50	63.0 nM	PMID17027269	BindingDB
IC50	63.1 nM	PMID17027269	ChEMBL
IC50	140.0 nM	PMID17630726	BindingDB,ChEMBL
IC50	200.0 nM	PMID23403082	ChEMBL
Inhibition	27.0 %	PMID23403082	ChEMBL
Inhibition	70.0 %	PMID26789378	ChEMBL
Ki	1.89 nM	PMID27560280	ChEMBL
Ki	1.9 nM	PMID23672690, PMID23466226, PMID27560280, PMID18680277, PMID22341572, PMID12747783, PMID23865723	BindingDB,ChEMBL
Ki	1.99526 - 125.893 nM	PMID7565624, PMID8819477, PMID8679694	IUPHAR
Ki	2.48 nM	PMID9857088	ChEMBL
Ki	2.5 nM	PMID25072877, PMID9857088	BindingDB,ChEMBL
Ki	6.06 nM	PMID19278853	ChEMBL
Ki	6.06 nM	PMID19278853	BindingDB
Ki	7.5 nM	PMID24831513	BindingDB
Ki	8.8 nM	PMID26149623	BindingDB,ChEMBL
Ki	9.2 nM	PMID21999614, PMID27448919, PMID20022504, PMID21902175	BindingDB,ChEMBL
Ki	9.87 nM	PMID11160626	BindingDB
Ki	11.0 nM	PMID23350768	BindingDB
Ki	11.3 nM	PMID23350768	ChEMBL
Ki	11.7 nM	PMID12065738	BindingDB
Ki	12.0 nM	PMID14613317	BindingDB,ChEMBL
Ki	12.4 nM	PMID22738271	BindingDB,ChEMBL
Ki	12.5 nM	PMID26922225	ChEMBL
Ki	12.59 nM	PMID21316962, MedChemComm, (2010) 1:1:54, PMID21074434	BindingDB,ChEMBL
Ki	13.0 nM	PMID26922225	BindingDB
Ki	13.18 nM	PMID19921781, PMID18311894	ChEMBL
Ki	13.3 nM	PMID19921781, PMID18311894, PMID21183257	BindingDB,ChEMBL
Ki	14.0 nM	PMID17521907	BindingDB,ChEMBL
Ki	15.0 nM	PMID14613317	BindingDB,ChEMBL
Ki	16.1 nM	PMID24508127	ChEMBL
Ki	20.0 nM	PMID22044209	BindingDB,ChEMBL
Ki	21.0 nM	PMID25065940, PMID19331413, PMID17942307, PMID16213718, PMID17561406, PMID16279794	BindingDB,ChEMBL
Ki	23.0 nM	PMID11678659	BindingDB,ChEMBL
Ki	36.0 nM	PMID26209834	BindingDB
Ki	36.2 nM	PMID24378710, PMID26209834	ChEMBL
Ki	40.0 nM	PMID12161142	BindingDB,ChEMBL
Ki	40.9 nM	PMID17884494	BindingDB,ChEMBL
Ki	45.0 nM	PMID14613317	BindingDB,ChEMBL
Ki	45.59 nM	PMID23434135	ChEMBL
Ki	45.6 nM	PMID24936232, PMID26789378, PMID24141201	BindingDB,ChEMBL
Ki	46.0 nM	PMID23434135, PMID26789378, PMID22607668	BindingDB,ChEMBL
Ki	52.0 nM	PMID25699149	BindingDB
Ki	52.4 nM	PMID25699149, PMID23017078, PMID23151320	BindingDB,ChEMBL
Ki	79.43 nM	PMID21885167	ChEMBL
Ki	94.5 nM	PMID20688519	BindingDB,ChEMBL
Ki	107.0 nM	PMID14613317	BindingDB,ChEMBL
Ki	140.0 nM	PMID18522867	BindingDB,ChEMBL
Ki	150.0 nM	PMID23403082	ChEMBL
Ki	152.0 nM	PMID10465552	BindingDB
Ki	152.2 nM	PMID10465552	ChEMBL
Ki	199.0 nM	PMID14613317	BindingDB,ChEMBL
Ki	3800.0 nM	PMID16279809	BindingDB,ChEMBL
Ki	3802.0 nM	PMID16451053, PMID15801840	BindingDB,ChEMBL
Log Ki	0.28 nM	PMID10882356	ChEMBL
Ratio	1.0 -	PMID23621789	ChEMBL

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