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GPCR

NameOrexin receptor type 1
SpeciesHomo sapiens (Human)
GeneHCRTR1
Synonymhypocretin receptor 1
OX1R
Ox1-R
OX1 receptor
Ox-1-R
[ Show all ]
DiseaseInsomnia
Sleep disorders; Insomnia; Substance dependence
Sleep disorders; Insomnia
Length425
Amino acid sequenceMEPSATPGAQMGVPPGSREPSPVPPDYEDEFLRYLWRDYLYPKQYEWVLIAAYVAVFVVALVGNTLVCLAVWRNHHMRTVTNYFIVNLSLADVLVTAICLPASLLVDITESWLFGHALCKVIPYLQAVSVSVAVLTLSFIALDRWYAICHPLLFKSTARRARGSILGIWAVSLAIMVPQAAVMECSSVLPELANRTRLFSVCDERWADDLYPKIYHSCFFIVTYLAPLGLMAMAYFQIFRKLWGRQIPGTTSALVRNWKRPSDQLGDLEQGLSGEPQPRARAFLAEVKQMRARRKTAKMLMVVLLVFALCYLPISVLNVLKRVFGMFRQASDREAVYACFTFSHWLVYANSAANPIIYNFLSGKFREQFKAAFSCCLPGLGPCGSLKAPSPRSSASHKSLSLQSRCSISKISEHVVLTSVTTVLP
UniProtO43613
Protein Data Bank4zjc, 4zj8
GPCR-HGmod modelO43613
3D structure modelThis structure is from PDB ID 4zjc.
BioLiPBL0339163, BL0339164
Therapeutic Target DatabaseT73482
ChEMBLCHEMBL5113
IUPHAR321
DrugBankBE0005864

Ligand

NameSCHEMBL4532006
Molecular formulaC21H23N5O3
IUPAC name6-(3,5-dimethoxypyridin-4-yl)-1-[[3-(triazol-2-yl)phenyl]methyl]piperidin-2-one
Molecular weight393.447
Hydrogen bond acceptor6
Hydrogen bond donor0
XlogP2.0
SynonymsCHEMBL3946040
1-(3-(2H-1,2,3-triazol-2-yl)benzyl)-6-(3,5-dimethoxypyridin-4-yl)piperidin-2-one
BDBM202920
US9242970, 67
AFLPVDYCVMAMQP-UHFFFAOYSA-N
Inchi KeyAFLPVDYCVMAMQP-UHFFFAOYSA-N
Inchi IDInChI=1S/C21H23N5O3/c1-28-18-12-22-13-19(29-2)21(18)17-7-4-8-20(27)25(17)14-15-5-3-6-16(11-15)26-23-9-10-24-26/h3,5-6,9-13,17H,4,7-8,14H2,1-2H3
PubChem CID69080984
ChEMBLCHEMBL3946040
IUPHARN/A
BindingDB202920
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
IC50163.0 nM, NoneBindingDB,ChEMBL

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