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GPCR

NameCannabinoid receptor 1
SpeciesHomo sapiens (Human)
GeneCNR1
SynonymSKR6R
CB1
Central cannabinoid receptor
CB1R
Cann7
[ Show all ]
DiseaseType 2 diabetes
Schizophrenia
Psychotic disorders
Postherpetic neuralgia
Pain
[ Show all ]
Length472
Amino acid sequenceMKSILDGLADTTFRTITTDLLYVGSNDIQYEDIKGDMASKLGYFPQKFPLTSFRGSPFQEKMTAGDNPQLVPADQVNITEFYNKSLSSFKENEENIQCGENFMDIECFMVLNPSQQLAIAVLSLTLGTFTVLENLLVLCVILHSRSLRCRPSYHFIGSLAVADLLGSVIFVYSFIDFHVFHRKDSRNVFLFKLGGVTASFTASVGSLFLTAIDRYISIHRPLAYKRIVTRPKAVVAFCLMWTIAIVIAVLPLLGWNCEKLQSVCSDIFPHIDETYLMFWIGVTSVLLLFIVYAYMYILWKAHSHAVRMIQRGTQKSIIIHTSEDGKVQVTRPDQARMDIRLAKTLVLILVVLIICWGPLLAIMVYDVFGKMNKLIKTVFAFCSMLCLLNSTVNPIIYALRSKDLRHAFRSMFPSCEGTAQPLDNSMGDSDCLHKHANNAASVHRAAESCIKSTVKIAKVTMSVSTDTSAEAL
UniProtP21554
Protein Data Bank6n4b, 5xr8, 5u09, 5tgz, 5tjv, 5xra
GPCR-HGmod modelP21554
3D structure modelThis structure is from PDB ID 6n4b.
BioLiPBL0364157, BL0440253, BL0440254,BL0440255, BL0384681, BL0384680, BL0384679, BL0384684, BL0384683, BL0384682, BL0363267, BL0361446, BL0361447
Therapeutic Target DatabaseT76685
ChEMBLCHEMBL218
IUPHAR56
DrugBankBE0000061

Ligand

NameCHEMBL1080545
Molecular formulaC23H25ClF3N5O2S
IUPAC name(4S)-5-(4-chlorophenyl)-N'-methyl-4-phenyl-N-[4-(trifluoromethyl)piperidin-1-yl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide
Molecular weight527.991
Hydrogen bond acceptor8
Hydrogen bond donor1
XlogP4.8
SynonymsSCHEMBL1819632
BDBM50312833
(S)-3-(4-chlorophenyl)-N-methyl-4-phenyl-N''-(4-(trifluoromethyl)piperidin-1-ylsulfonyl)-4,5-dihydro-1H-pyrazole-1-carboximidamide
Inchi KeyABYRMVVDOJFFOY-HXUWFJFHSA-N
Inchi IDInChI=1S/C23H25ClF3N5O2S/c1-28-22(30-35(33,34)31-13-11-18(12-14-31)23(25,26)27)32-15-20(16-5-3-2-4-6-16)21(29-32)17-7-9-19(24)10-8-17/h2-10,18,20H,11-15H2,1H3,(H,28,30)/t20-/m1/s1
PubChem CID44555025
ChEMBLCHEMBL1080545
IUPHARN/A
BindingDB50312833
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.

Experimental Data

ParameterValueReferenceDatabase source
Kd0.2512 nMPMID20137935ChEMBL
Ki4.7 nMPMID20137935BindingDB,ChEMBL

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