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 2
SpeciesHomo sapiens (Human)
GeneHCRTR2
SynonymOx-2-R
OX2 receptor
Ox2-R
OX2R
orexin receptor type 2
[ Show all ]
DiseaseInsomnia
Length444
Amino acid sequenceMSGTKLEDSPPCRNWSSASELNETQEPFLNPTDYDDEEFLRYLWREYLHPKEYEWVLIAGYIIVFVVALIGNVLVCVAVWKNHHMRTVTNYFIVNLSLADVLVTITCLPATLVVDITETWFFGQSLCKVIPYLQTVSVSVSVLTLSCIALDRWYAICHPLMFKSTAKRARNSIVIIWIVSCIIMIPQAIVMECSTVFPGLANKTTLFTVCDERWGGEIYPKMYHICFFLVTYMAPLCLMVLAYLQIFRKLWCRQIPGTSSVVQRKWKPLQPVSQPRGPGQPTKSRMSAVAAEIKQIRARRKTARMLMIVLLVFAICYLPISILNVLKRVFGMFAHTEDRETVYAWFTFSHWLVYANSAANPIIYNFLSGKFREEFKAAFSCCCLGVHHRQEDRLTRGRTSTESRKSLTTQISNFDNISKLSEQVVLTSISTLPAANGAGPLQNW
UniProtO43614
Protein Data Bank5ws3, 5wqc, 4s0v, 4rnb
GPCR-HGmod modelO43614
3D structure modelThis structure is from PDB ID 5ws3.
BioLiPBL0303710, BL0398950, BL0397818, BL0302679
Therapeutic Target DatabaseT69485
ChEMBLCHEMBL4792
IUPHAR322
DrugBankBE0005865

Ligand

NameSCHEMBL9977884
Molecular formulaC21H20FN7O
IUPAC nameN-ethyl-N-[2-[3-(5-fluoropyridin-2-yl)pyrazol-1-yl]ethyl]-2-(triazol-2-yl)benzamide
Molecular weight405.437
Hydrogen bond acceptor6
Hydrogen bond donor0
XlogP2.4
SynonymsCHEMBL3398482
Inchi KeyWNLPXECFJHLAQT-UHFFFAOYSA-N
Inchi IDInChI=1S/C21H20FN7O/c1-2-27(21(30)17-5-3-4-6-20(17)29-24-10-11-25-29)13-14-28-12-9-19(26-28)18-8-7-16(22)15-23-18/h3-12,15H,2,13-14H2,1H3
PubChem CID57389637
ChEMBLCHEMBL3398482
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Kb13.0 nMPMID26045032ChEMBL
Kb13.06 nMPMID25693785ChEMBL

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