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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

NameCHEMBL397690
Molecular formulaC18H19ClN2O2S
IUPAC nameN-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]methanesulfonamide
Molecular weight362.872
Hydrogen bond acceptor4
Hydrogen bond donor1
XlogP3.8
SynonymsSCHEMBL14512693
BDBM50205180
N-((2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl)methanesulfonamide
Inchi KeyAGGRDHRJDWHWOX-SCLBCKFNSA-N
Inchi IDInChI=1S/C18H19ClN2O2S/c1-13(21-24(2,22)23)18(11-14-6-8-17(19)9-7-14)16-5-3-4-15(10-16)12-20/h3-10,13,18,21H,11H2,1-2H3/t13-,18+/m0/s1
PubChem CID44425948
ChEMBLCHEMBL397690
IUPHARN/A
BindingDB50205180
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
IC50<2000.0 nMPMID17293109BindingDB,ChEMBL
IC502041.74 nMPMID19406638BindingDB

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