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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

NameSCHEMBL4534291
Molecular formulaC20H18ClF4NO4
IUPAC name(3S,5S)-5-(3-chloro-2,6-dimethoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
Molecular weight447.811
Hydrogen bond acceptor8
Hydrogen bond donor0
XlogP5.0
SynonymsBDBM203140
US9242970, 319
CHEMBL3967901
Inchi KeyALKRIZHABJGFFB-GJZGRUSLSA-N
Inchi IDInChI=1S/C20H18ClF4NO4/c1-28-16-8-7-13(21)18(29-2)17(16)15-9-14(22)19(27)26(15)10-11-3-5-12(6-4-11)30-20(23,24)25/h3-8,14-15H,9-10H2,1-2H3/t14-,15-/m0/s1
PubChem CID69081778
ChEMBLCHEMBL3967901
IUPHARN/A
BindingDB203140
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
IC50971.0 nM, NoneBindingDB,ChEMBL

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