Zhang Lab

National University of Singapore

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

GLASS

You can:

Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
Go to the GPCR page and check other ligands which interact with it.
Go to the ligand page and check other GPCRs which it interacts with.
Go back to previous page.

GPCR

Name	Orexin receptor type 2
Species	Homo sapiens (Human)
Gene	HCRTR2
Synonym	Ox-2-R OX2 receptor Ox2-R OX2R orexin receptor type 2 Hypocretin receptor type 2 hypocretin receptor 2 hypocretin (orexin) receptor 2 [ Show all ]
Disease	Insomnia
Length	444
Amino acid sequence	MSGTKLEDSPPCRNWSSASELNETQEPFLNPTDYDDEEFLRYLWREYLHPKEYEWVLIAGYIIVFVVALIGNVLVCVAVWKNHHMRTVTNYFIVNLSLADVLVTITCLPATLVVDITETWFFGQSLCKVIPYLQTVSVSVSVLTLSCIALDRWYAICHPLMFKSTAKRARNSIVIIWIVSCIIMIPQAIVMECSTVFPGLANKTTLFTVCDERWGGEIYPKMYHICFFLVTYMAPLCLMVLAYLQIFRKLWCRQIPGTSSVVQRKWKPLQPVSQPRGPGQPTKSRMSAVAAEIKQIRARRKTARMLMIVLLVFAICYLPISILNVLKRVFGMFAHTEDRETVYAWFTFSHWLVYANSAANPIIYNFLSGKFREEFKAAFSCCCLGVHHRQEDRLTRGRTSTESRKSLTTQISNFDNISKLSEQVVLTSISTLPAANGAGPLQNW
UniProt	O43614
Protein Data Bank	5ws3, 5wqc, 4s0v, 4rnb
GPCR-HGmod model	O43614
3D structure model	This structure is from PDB ID 5ws3.
BioLiP	BL0303710, BL0398950, BL0397818, BL0302679
Therapeutic Target Database	T69485
ChEMBL	CHEMBL4792
IUPHAR	322
DrugBank	BE0005865

Ligand

Name	SCHEMBL4534291
Molecular formula	C20H18ClF4NO4
IUPAC name	(3S,5S)-5-(3-chloro-2,6-dimethoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
Molecular weight	447.811
Hydrogen bond acceptor	8
Hydrogen bond donor	0
XlogP	5.0
Synonyms	CHEMBL3967901 BDBM203140 US9242970, 319
Inchi Key	ALKRIZHABJGFFB-GJZGRUSLSA-N
Inchi ID	InChI=1S/C20H18ClF4NO4/c1-28-16-8-7-13(21)18(29-2)17(16)15-9-14(22)19(27)26(15)10-11-3-5-12(6-4-11)30-20(23,24)25/h3-8,14-15H,9-10H2,1-2H3/t14-,15-/m0/s1
PubChem CID	69081778
ChEMBL	CHEMBL3967901
IUPHAR	N/A
BindingDB	203140
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
IC50	1020.0 nM	, None	BindingDB,ChEMBL

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417