Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only
Online Services

I-TASSER I-TASSER-MTD C-I-TASSER CR-I-TASSER QUARK C-QUARK LOMETS MUSTER CEthreader SEGMER DeepFold DeepFoldRNA FoldDesign COFACTOR COACH MetaGO TripletGO IonCom FG-MD ModRefiner REMO DEMO DEMO-EM SPRING COTH Threpp PEPPI BSpred ANGLOR EDock BSP-SLIM SAXSTER FUpred ThreaDom ThreaDomEx EvoDesign BindProf BindProfX SSIPe GPCR-I-TASSER MAGELLAN ResQ STRUM DAMpred

TM-score TM-align US-align MM-align RNA-align NW-align LS-align EDTSurf MVP MVP-Fit SPICKER HAAD PSSpred 3DRobot MR-REX I-TASSER-MR SVMSEQ NeBcon ResPRE TripletRes DeepPotential WDL-RF ATPbind DockRMSD DeepMSA FASPR EM-Refiner GPU-I-TASSER

BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB ADDRESS Alpaca-Antibody CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

You can:

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

NameMK-3697
Molecular formulaC23H21N5O3S
IUPAC nameN-[(5,6-dimethoxypyridin-2-yl)methyl]-2-(5-methylpyridin-3-yl)-5-(1,3-thiazol-2-yl)pyridine-4-carboxamide
Molecular weight447.513
Hydrogen bond acceptor8
Hydrogen bond donor1
XlogP2.5
SynonymsAOB87171
EX-A946
MK3697
N-[5-(5-Cyano-2-thienyl)-2-methylphenyl]-4-methylbenzenesulfonamide
BDBM106971
[ Show all ]
Inchi KeyVSOUDUXMPUHJEU-UHFFFAOYSA-N
Inchi IDInChI=1S/C23H21N5O3S/c1-14-8-15(11-24-10-14)19-9-17(18(13-26-19)23-25-6-7-32-23)21(29)27-12-16-4-5-20(30-2)22(28-16)31-3/h4-11,13H,12H2,1-3H3,(H,27,29)
PubChem CID46190695
ChEMBLCHEMBL3338865
IUPHAR9307
BindingDB106971
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
IC501986.0 nMPMID25248679BindingDB,ChEMBL
Ki3600.0 nMPMID25248679BindingDB,IUPHAR,ChEMBL

yangzhanglabzhanggroup.org | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218