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GPCR

NameCannabinoid receptor 1
SpeciesHomo sapiens (Human)
GeneCNR1
SynonymCB1
Central cannabinoid receptor
SKR6R
THC receptor
CB1R
[ Show all ]
DiseaseObesity; Diabetes
Chemotherapy-induced nausea
Diabetes; Obesity
Drug abuse
Hypertension; Diabetes; Obesity
[ Show all ]
Length472
Amino acid sequenceMKSILDGLADTTFRTITTDLLYVGSNDIQYEDIKGDMASKLGYFPQKFPLTSFRGSPFQEKMTAGDNPQLVPADQVNITEFYNKSLSSFKENEENIQCGENFMDIECFMVLNPSQQLAIAVLSLTLGTFTVLENLLVLCVILHSRSLRCRPSYHFIGSLAVADLLGSVIFVYSFIDFHVFHRKDSRNVFLFKLGGVTASFTASVGSLFLTAIDRYISIHRPLAYKRIVTRPKAVVAFCLMWTIAIVIAVLPLLGWNCEKLQSVCSDIFPHIDETYLMFWIGVTSVLLLFIVYAYMYILWKAHSHAVRMIQRGTQKSIIIHTSEDGKVQVTRPDQARMDIRLAKTLVLILVVLIICWGPLLAIMVYDVFGKMNKLIKTVFAFCSMLCLLNSTVNPIIYALRSKDLRHAFRSMFPSCEGTAQPLDNSMGDSDCLHKHANNAASVHRAAESCIKSTVKIAKVTMSVSTDTSAEAL
UniProtP21554
Protein Data Bank5tjv, 5u09, 5xr8, 5xra, 6n4b, 5tgz
GPCR-HGmod modelP21554
3D structure modelThis structure is from PDB ID 5tjv.
BioLiPBL0384680, BL0364157, BL0384679, BL0384681, BL0384682, BL0384683, BL0384684, BL0440253, BL0440254,BL0440255, BL0363267, BL0361447, BL0361446
Therapeutic Target DatabaseT76685
ChEMBLCHEMBL218
IUPHAR56
DrugBankBE0000061

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
SynonymsBSPBio_001538
HMS1791M20
NCGC00016210-04
NCGC00161310-04
WIN-2
[ 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
Activity0.69 pmolPMID18207393ChEMBL
Activity1.27 pmolPMID18207393ChEMBL
Activity3.1 pmolPMID18585913ChEMBL
Activity61.0 %MedChemComm, (2010) 1:1:54ChEMBL
Activity113.0 %PMID19921781ChEMBL
Bmax1.2 pmol/mgPMID17004712ChEMBL
EC5012.0 nMPMID17630726BindingDB
EC5012.3 nMPMID17630726ChEMBL
EC5031.62 nMPMID21885167, PMID20688519ChEMBL
EC5037.0 nMPMID19921781BindingDB,ChEMBL
EC5037.6 nMPMID16562853BindingDB,ChEMBL
EC5050.12 nMMedChemComm, (2010) 1:1:54, PMID21316962, PMID21074434BindingDB,ChEMBL
EC50110.0 nMPMID23227781BindingDB,ChEMBL
EC50112.0 nMPMID22607668BindingDB,ChEMBL
EC50316.23 nMPMID17027269ChEMBL
EC501760.0 nMPMID23621789BindingDB,ChEMBL
Emax98.3 %PMID17630726ChEMBL
IC502.0 nMPMID17582659BindingDB,ChEMBL
IC5016.0 nMPMID20875743BindingDB,ChEMBL
IC5017.0 nMPMID17521907BindingDB,ChEMBL
IC5059.0 nMPMID23227781BindingDB,ChEMBL
IC5063.0 nMPMID17027269BindingDB
IC5063.1 nMPMID17027269ChEMBL
IC50140.0 nMPMID17630726BindingDB,ChEMBL
IC50200.0 nMPMID23403082ChEMBL
Inhibition27.0 %PMID23403082ChEMBL
Inhibition70.0 %PMID26789378ChEMBL
Ki1.89 nMPMID27560280ChEMBL
Ki1.9 nMPMID23672690, PMID23466226, PMID27560280, PMID18680277, PMID22341572, PMID12747783, PMID23865723BindingDB,ChEMBL
Ki1.99526 - 125.893 nMPMID7565624, PMID8819477, PMID8679694IUPHAR
Ki2.48 nMPMID9857088ChEMBL
Ki2.5 nMPMID25072877, PMID9857088BindingDB,ChEMBL
Ki6.06 nMPMID19278853ChEMBL
Ki6.06 nMPMID19278853BindingDB
Ki7.5 nMPMID24831513BindingDB
Ki8.8 nMPMID26149623BindingDB,ChEMBL
Ki9.2 nMPMID21999614, PMID27448919, PMID20022504, PMID21902175BindingDB,ChEMBL
Ki9.87 nMPMID11160626BindingDB
Ki11.0 nMPMID23350768BindingDB
Ki11.3 nMPMID23350768ChEMBL
Ki11.7 nMPMID12065738BindingDB
Ki12.0 nMPMID14613317BindingDB,ChEMBL
Ki12.4 nMPMID22738271BindingDB,ChEMBL
Ki12.5 nMPMID26922225ChEMBL
Ki12.59 nMPMID21316962, MedChemComm, (2010) 1:1:54, PMID21074434BindingDB,ChEMBL
Ki13.0 nMPMID26922225BindingDB
Ki13.18 nMPMID19921781, PMID18311894ChEMBL
Ki13.3 nMPMID19921781, PMID18311894, PMID21183257BindingDB,ChEMBL
Ki14.0 nMPMID17521907BindingDB,ChEMBL
Ki15.0 nMPMID14613317BindingDB,ChEMBL
Ki16.1 nMPMID24508127ChEMBL
Ki20.0 nMPMID22044209BindingDB,ChEMBL
Ki21.0 nMPMID25065940, PMID19331413, PMID17942307, PMID16213718, PMID17561406, PMID16279794BindingDB,ChEMBL
Ki23.0 nMPMID11678659BindingDB,ChEMBL
Ki36.0 nMPMID26209834BindingDB
Ki36.2 nMPMID24378710, PMID26209834ChEMBL
Ki40.0 nMPMID12161142BindingDB,ChEMBL
Ki40.9 nMPMID17884494BindingDB,ChEMBL
Ki45.0 nMPMID14613317BindingDB,ChEMBL
Ki45.59 nMPMID23434135ChEMBL
Ki45.6 nMPMID24936232, PMID26789378, PMID24141201BindingDB,ChEMBL
Ki46.0 nMPMID23434135, PMID26789378, PMID22607668BindingDB,ChEMBL
Ki52.0 nMPMID25699149BindingDB
Ki52.4 nMPMID25699149, PMID23017078, PMID23151320BindingDB,ChEMBL
Ki79.43 nMPMID21885167ChEMBL
Ki94.5 nMPMID20688519BindingDB,ChEMBL
Ki107.0 nMPMID14613317BindingDB,ChEMBL
Ki140.0 nMPMID18522867BindingDB,ChEMBL
Ki150.0 nMPMID23403082ChEMBL
Ki152.0 nMPMID10465552BindingDB
Ki152.2 nMPMID10465552ChEMBL
Ki199.0 nMPMID14613317BindingDB,ChEMBL
Ki3800.0 nMPMID16279809BindingDB,ChEMBL
Ki3802.0 nMPMID16451053, PMID15801840BindingDB,ChEMBL
Log Ki0.28 nMPMID10882356ChEMBL
Ratio1.0 -PMID23621789ChEMBL

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