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GPCR

Name	Cannabinoid receptor 1
Species	Rattus norvegicus (Rat)
Gene	Cnr1
Synonym	SKR6R Neuronal cannabinoid receptor Central cannabinoid receptor CB1R CB1 receptor CB1 CB-R Cann7 Cann6 Brain-type cannabinoid receptor THC receptor [ Show all ]
Disease	N/A for non-human GPCRs
Length	473
Amino acid sequence	MKSILDGLADTTFRTITTDLLYVGSNDIQYEDIKGDMASKLGYFPQKFPLTSFRGSPFQEKMTAGDNSPLVPAGDTTNITEFYNKSLSSFKENEENIQCGENFMDMECFMILNPSQQLAIAVLSLTLGTFTVLENLLVLCVILHSRSLRCRPSYHFIGSLAVADLLGSVIFVYSFVDFHVFHRKDSPNVFLFKLGGVTASFTASVGSLFLTAIDRYISIHRPLAYKRIVTRPKAVVAFCLMWTIAIVIAVLPLLGWNCKKLQSVCSDIFPLIDETYLMFWIGVTSVLLLFIVYAYMYILWKAHSHAVRMIQRGTQKSIIIHTSEDGKVQVTRPDQARMDIRLAKTLVLILVVLIICWGPLLAIMVYDVFGKMNKLIKTVFAFCSMLCLLNSTVNPIIYALRSKDLRHAFRSMFPSCEGTAQPLDNSMGDSDCLHKHANNTASMHRAAESCIKSTVKIAKVTMSVSTDTSAEAL
UniProt	P20272
Protein Data Bank	N/A
GPCR-HGmod model	N/A
3D structure model	No available structures or models
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	CHEMBL3571
IUPHAR	56
DrugBank	N/A

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	(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 NCGC00016210-03 NCGC00161310-03 WIN 55212-2 (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 NCGC00016210-06 SCHEMBL118531 (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 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 (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 NCGC00016210-04 NCGC00161310-04 WIN-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 Lopac0_001278 NCGC00016210-07 UNII-5H31GI9502 WIN55,212-2 (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 NCGC00016210-02 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 (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 NCGC00016210-05 NCGC00161310-05 WIN-55212 (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 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 [ 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	47.1 %	PMID17004712	ChEMBL
Activity	108.0 %	PMID19921781	ChEMBL
EC50	10.0 nM	PMID19921781	BindingDB,ChEMBL
IC50	430.0 nM	PMID17582659	BindingDB,ChEMBL
Ki	0.14 nM	PMID11160626	BindingDB
Ki	1.9 nM	PMID16005223	BindingDB,ChEMBL
Ki	4.5 nM	PMID11741470	BindingDB,ChEMBL
Ki	6.06 nM	PMID19278853	ChEMBL
Ki	6.06 nM	PMID19278853	BindingDB
Ki	9.9 nM	PMID16078824	BindingDB,ChEMBL
Ki	11.0 nM	PMID10991998	BindingDB
Ki	14.0 nM	PMID23350768, PMID10991998	BindingDB
Ki	14.4 nM	PMID23350768	ChEMBL
Ki	15.6 nM	PMID22738271	BindingDB,ChEMBL
Ki	24.0 nM	PMID11408610	BindingDB
Ki	29.0 nM	PMID10991998	BindingDB
Ki	36.0 nM	PMID24125850	ChEMBL
Ki	42.0 nM	PMID10991998	BindingDB
Ki	130.0 nM	PMID10991998	BindingDB
Ki	170.0 nM	PMID10991998	BindingDB
Ki	250.0 nM	PMID10991998	BindingDB
Ki	912011000.0 nM	PMID9804691	ChEMBL