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GPCR

NameCannabinoid receptor 2
SpeciesHomo sapiens (Human)
GeneCNR2
SynonymPeripheral cannabinoid receptor
rCB2
hCB2
cannabinoid receptor 2 (macrophage)
cannabinoid receptor 2 (spleen)
[ Show all ]
DiseaseImmune disorder
Inflammatory bowel disease
Inflammatory disease
Neuropathic pain
Osteoporosis
[ Show all ]
Length360
Amino acid sequenceMEECWVTEIANGSKDGLDSNPMKDYMILSGPQKTAVAVLCTLLGLLSALENVAVLYLILSSHQLRRKPSYLFIGSLAGADFLASVVFACSFVNFHVFHGVDSKAVFLLKIGSVTMTFTASVGSLLLTAIDRYLCLRYPPSYKALLTRGRALVTLGIMWVLSALVSYLPLMGWTCCPRPCSELFPLIPNDYLLSWLLFIAFLFSGIIYTYGHVLWKAHQHVASLSGHQDRQVPGMARMRLDVRLAKTLGLVLAVLLICWFPVLALMAHSLATTLSDQVKKAFAFCSMLCLINSMVNPVIYALRSGEIRSSAHHCLAHWKKCVRGLGSEAKEEAPRSSVTETEADGKITPWPDSRDLDLSDC
UniProtP34972
Protein Data Bank5zty
GPCR-HGmod modelP34972
3D structure modelThis structure is from PDB ID 5zty.
BioLiPBL0438927
Therapeutic Target DatabaseT37693
ChEMBLCHEMBL253
IUPHAR57
DrugBankBE0000095

Ligand

NameWin-55212-2
Molecular formulaC27H26N2O3
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 weight426.516
Hydrogen bond acceptor4
Hydrogen bond donor0
XlogP4.4
SynonymsMethanone, ((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
[ Show all ]
Inchi KeyHQVHOQAKMCMIIM-HXUWFJFHSA-N
Inchi IDInChI=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 CID5311501
ChEMBLCHEMBL188
IUPHAR733
BindingDB21281
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Experimental Data

ParameterValueReferenceDatabase source
Activity50.0 %PMID19091565ChEMBL
Activity74.0 %PMID19921781, PMID18311894ChEMBL
Activity98.0 %PMID19921781ChEMBL
Activity127.8 %PMID16392793ChEMBL
Activity207.1 %PMID17915849ChEMBL
EC500.39 nMPMID19921781BindingDB,ChEMBL
EC500.47 nMPMID17630726BindingDB,ChEMBL
EC501.5 nMPMID17884494BindingDB,ChEMBL
EC501.585 nMPMID21885167ChEMBL
EC502.0 nMPMID24508127ChEMBL
EC502.04 nMPMID23849204ChEMBL
EC5014.0 nMPMID18522867BindingDB,ChEMBL
EC5014.8 nMPMID23350768ChEMBL
EC5015.0 nMPMID23350768BindingDB
EC5015.6 nMPMID26922225ChEMBL
EC5016.0 nMPMID26922225BindingDB
EC5024.5 nMPMID25699149ChEMBL
EC5024.6 nMPMID16392793, PMID20979417BindingDB,ChEMBL
EC5025.0 nMPMID25699149BindingDB
EC5086.0 nMPMID19921781, PMID18311894BindingDB,ChEMBL
EC5089.6 nMPMID23017078, PMID23151320BindingDB,ChEMBL
EC50124.5 nMPMID18311894BindingDB
Emax53.0 %PMID26922225ChEMBL
Emax64.0 %PMID18522867ChEMBL
Emax96.9 %PMID17630726ChEMBL
Emax100.0 %PMID17884494ChEMBL
Emax126.2 %PMID16392793ChEMBL
Emax132.0 %PMID26922225ChEMBL
Emax207.0 %PMID25699149ChEMBL
Emax207.1 %PMID20979417ChEMBL
Emax232.0 %PMID23017078, PMID23151320ChEMBL
Emax243.0 %PMID23849204, PMID24508127ChEMBL
IC501.1 nMPMID17521907BindingDB,ChEMBL
IC503.4 nMPMID23227781BindingDB,ChEMBL
IC508.9 nMPMID17630726BindingDB,ChEMBL
IC5015.7 nMPMID22738271BindingDB,ChEMBL
Inhibition70.0 %PMID26789378ChEMBL
Intrinsic activity190.0 %PMID24922543ChEMBL
Ki0.251188 - 3.98108 nMPMID7565624, PMID8819477, PMID8679694IUPHAR
Ki0.28 nMPMID22341572, PMID16005223, PMID27560280, PMID9857088BindingDB,ChEMBL
Ki0.28 nMPMID27560280BindingDB
Ki0.29 nMPMID11160626BindingDB
Ki0.3 nMPMID12747783, PMID23865723, PMID23466226, PMID18680277, PMID23672690BindingDB,ChEMBL
Ki0.3 nMPMID23865723, PMID23466226BindingDB
Ki0.41 nMPMID12065738BindingDB
Ki0.45 nMPMID24831513, PMID25072877BindingDB,ChEMBL
Ki0.45 nMPMID25072877BindingDB
Ki0.9 nMPMID26149623BindingDB
Ki0.9 nMPMID26149623ChEMBL
Ki1.19 nMPMID10688601BindingDB
Ki1.2 nMPMID19278853BindingDB,ChEMBL
Ki1.288 nMPMID19921781, PMID18311894ChEMBL
Ki1.3 nMPMID19921781, PMID18311894, PMID21183257BindingDB,ChEMBL
Ki2.0 nMPMID22044209, PMID16213718, PMID22607668BindingDB,ChEMBL
Ki2.1 nMPMID25065940, PMID21999614, PMID21902175, PMID16279794, PMID19331413, PMID17942307, PMID17561406, PMID27448919, PMID20022504BindingDB,ChEMBL
Ki2.2 nMPMID17521907BindingDB,ChEMBL
Ki2.51 nMPMID21316962BindingDB
Ki2.512 nMMedChemComm, (2010) 1:1:54, PMID21316962, PMID21074434ChEMBL
Ki2.9 nMPMID17884494BindingDB,ChEMBL
Ki3.1 nMPMID25699149, PMID23017078, PMID23151320BindingDB,ChEMBL
Ki3.7 nMPMID26789378, PMID26209834, PMID24141201, PMID24378710, PMID23434135BindingDB,ChEMBL
Ki3.73 nMPMID23434135ChEMBL
Ki3.9 nMPMID11741470BindingDB,ChEMBL
Ki4.0 nMPMID12161142BindingDB,ChEMBL
Ki4.53 nMPMID22738271BindingDB,ChEMBL
Ki4.6 nMPMID26922225BindingDB,ChEMBL
Ki4.95 nMPMID23350768ChEMBL
Ki5.0 nMPMID23350768BindingDB
Ki6.31 nMPMID21885167ChEMBL
Ki9.1 nMPMID16392793, PMID24508127, PMID23849204, PMID20979417, PMID20688519BindingDB,ChEMBL
Ki13.0 nMPMID24125850ChEMBL
Ki16.1 nMPMID23849204ChEMBL
Ki20.0 nMPMID18522867BindingDB,ChEMBL
Ki70.0 nMPMID24139843ChEMBL
Log Ki0.55 nMPMID10882356ChEMBL

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