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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

NameSCHEMBL17043222
Molecular formulaC24H26N4O2
IUPAC name3-methyl-2-[(3R,6R)-6-methyl-1-(2-pyridin-2-ylcyclopentene-1-carbonyl)piperidin-3-yl]oxypyridine-4-carbonitrile
Molecular weight402.498
Hydrogen bond acceptor5
Hydrogen bond donor0
XlogP3.2
SynonymsBDBM205159
3-methyl-2-({(3r,6r)-6- methyl-1-[(2-pyridin-2- ylcyclopent-1-en-1- yl)carbonyl]piperidin-3- yl}oxy)pyridine-4-carbonitrile
US9546152, example 63
Inchi KeyABJRCTKEAAWJIC-VQIMIIECSA-N
Inchi IDInChI=1S/C24H26N4O2/c1-16-9-10-19(30-23-17(2)18(14-25)11-13-27-23)15-28(16)24(29)21-7-5-6-20(21)22-8-3-4-12-26-22/h3-4,8,11-13,16,19H,5-7,9-10,15H2,1-2H3/t16-,19-/m1/s1
PubChem CID74221627
ChEMBLN/A
IUPHARN/A
BindingDB205159
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
IC509750.0 nMN/ABindingDB
Ki165.0 nMN/ABindingDB

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