Home Research Services Publications People Teaching Job Opening Facilities News Forum Lab Only
Online Services

I-TASSER QUARK LOMETS COACH COFACTOR MetaGO MUSTER SEGMER FG-MD ModRefiner REMO DEMO SPRING COTH BSpred SVMSEQ ANGLOR BSP-SLIM SAXSTER ThreaDom ThreaDomEx EvoDesign GPCR-I-TASSER BindProf BindProfX ResQ IonCom STRUM DAMpred

TM-score TM-align MM-align RNA-align NW-align LS-align EDTSurf MVP MVP-Fit SPICKER HAAD PSSpred 3DRobot MR-REX I-TASSER-MR NeBcon WDL-RF ATPbind DockRMSD

BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP TM-fold DECOYS POTENTIAL RW/RWplus HPSF THE-DB CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13

You can:

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

NameSCHEMBL5643095
Molecular formulaC22H32ClN3O2
IUPAC name[1-(cyclopentylmethyl)-7-methoxyindol-3-yl]-(4-ethylpiperazin-1-yl)methanone;hydrochloride
Molecular weight405.967
Hydrogen bond acceptor3
Hydrogen bond donor1
XlogPNone
SynonymsCHEMBL3347320
Inchi KeyAEQBWBNVTDUQLE-UHFFFAOYSA-N
Inchi IDInChI=1S/C22H31N3O2.ClH/c1-3-23-11-13-24(14-12-23)22(26)19-16-25(15-17-7-4-5-8-17)21-18(19)9-6-10-20(21)27-2;/h6,9-10,16-17H,3-5,7-8,11-15H2,1-2H3;1H
PubChem CID69516364
ChEMBLCHEMBL3347320
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessPartition coefficient log P of this ligand is not available.

Experimental Data

ParameterValueReferenceDatabase source
Activity56.0 %MedChemComm, (2010) 1:1:54ChEMBL
EC50316.23 nMMedChemComm, (2010) 1:1:54ChEMBL

yangzhanglabumich.edu | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218