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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

NameCHEMBL3704932
Molecular formulaC23H22F4N6O
IUPAC name(5-fluoro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-2-methyl-3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]methanone
Molecular weight474.464
Hydrogen bond acceptor10
Hydrogen bond donor1
XlogP4.0
SynonymsSCHEMBL16078111
US9115117, 9
BDBM175107
Inchi KeyAFOWXNVTENGQBP-KBXCAEBGSA-N
Inchi IDInChI=1S/C23H22F4N6O/c1-13-11-19(32-22(30-13)23(25,26)27)31-18-5-3-10-33(14(18)2)21(34)17-12-15(24)6-7-16(17)20-28-8-4-9-29-20/h4,6-9,11-12,14,18H,3,5,10H2,1-2H3,(H,30,31,32)/t14-,18+/m0/s1
PubChem CID90442577
ChEMBLCHEMBL3704932
IUPHARN/A
BindingDB175107
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Ki6708.0 nM, NoneBindingDB,ChEMBL

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