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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

NameCHEMBL2413372
Molecular formulaC24H22FN3O3S
IUPAC name2-(1-benzylsulfonylimidazo[1,5-a]pyridin-3-yl)-N-[(4-fluorophenyl)methyl]-N-methylacetamide
Molecular weight451.516
Hydrogen bond acceptor5
Hydrogen bond donor0
XlogP3.9
SynonymsBDBM50438817
SCHEMBL7709292
Inchi KeyAIXNJBWVNGPEMF-UHFFFAOYSA-N
Inchi IDInChI=1S/C24H22FN3O3S/c1-27(16-18-10-12-20(25)13-11-18)23(29)15-22-26-24(21-9-5-6-14-28(21)22)32(30,31)17-19-7-3-2-4-8-19/h2-14H,15-17H2,1H3
PubChem CID54579585
ChEMBLCHEMBL2413372
IUPHARN/A
BindingDB50438817
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
IC50<10000.0 nMPMID23891187BindingDB,ChEMBL

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