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	Canis lupus familiaris (Dog)
Gene	HCRTR2
Synonym	Hypocretin receptor type 2 Ox-2-R Ox2-R Ox2R
Disease	N/A for non-human GPCRs
Length	444
Amino acid sequence	MSGTKLEDSPPCRNWSSAPELNETQEPFLNPTDYDDEEFLRYLWREYLHPKEYEWVLIAGYIIVFVVALVGNVLVCVAVWKNHHMRTVTNYFIVNLSLADVLVTITCLPATLVVDITETWFFGQSLCKVIPYLQTVSVSVSVLTLSCIALDRWYAICHPLMFKSTAKRARNSIVIIWIVSCIIMIPQAIVMECSTMLPGLANKTTLFTVCDERWGGEIYPKMYHICFFLVTYMAPLCLMVLAYLQIFRKLWCRQIPGTSSVVQRKWKPLQPASQPRGPGQQTKSRISAVAAEIKQIRARRKTARMLMVVLLVFAICYLPISILNVLKRVFGMFTHTEDRETVYAWFTFSHWLVYANSAANPIIYNFLSGKFREEFKAAFSCCCLGVHHRQEDRLTRGRTSTESRKSLTTQISNFDNVSKLSEQVVLTSISTLPAANGAGPLQNW
UniProt	Q9TUP7
Protein Data Bank	N/A
GPCR-HGmod model	N/A
3D structure model	No available structures or models
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	CHEMBL3337331
IUPHAR	N/A
DrugBank	N/A

Ligand

Name	MK-3697
Molecular formula	C23H21N5O3S
IUPAC name	N-[(5,6-dimethoxypyridin-2-yl)methyl]-2-(5-methylpyridin-3-yl)-5-(1,3-thiazol-2-yl)pyridine-4-carboxamide
Molecular weight	447.513
Hydrogen bond acceptor	8
Hydrogen bond donor	1
XlogP	2.5
Synonyms	compound 24 [PMID: 25248679] MK 3697;MK3697 N-[(5,6-dimethoxypyridin-2-yl)methyl]-2-(5-methylpyridin-3-yl)-5-(1,3-thiazol-2-yl)pyridine-4-carboxamide VSOUDUXMPUHJEU-UHFFFAOYSA-N AS-17000 FT-0700429 MolPort-028-720-428 NCGC00387851-04 1224846-01-8 J-690073 N-[(5,6-Dimethoxy-2-pyridinyl)methyl]-5'-methyl-5-(2-thiazolyl)-[2,3'-bipyridine]-4-carboxamide UNII-M8238285OA AKOS026750261 CS-3376 N-[(5,6-Dimethoxypyridin-2-yl)methyl]-5'-methyl-5-(1,3-thiazol-2-yl)-2,3'-bipyridine-4-carboxamide ZINC96177816 (2,3'-Bipyridine)-4-carboxamide, N-((5,6-dimethoxy-2-pyridinyl)methyl)-5'-methyl-5-(2-thiazolyl)- BCP08557 GTPL9307 N-((5,6-Dimethoxy-2-pyridinyl)methyl)-5'-methyl-5-(2-thiazolyl)(2,3'-bipyridine)-4-carboxamide QC-11637 3859AH CHEMBL3338865 M8238285OA N-[(5,6-dimethoxy-2-pyridinyl)methyl]-5'-methyl-5-(2-thiazolyl)[2,3'-bipyridine]-4-carboxamide US8592457, 7-5 AOB87171 EX-A946 MK3697 N-[5-(5-Cyano-2-thienyl)-2-methylphenyl]-4-methylbenzenesulfonamide BDBM106971 HY-12301 N-((5,6-dimethoxypyridin-2-yl)methyl)-5'-methyl-5-(thiazol-2-yl)-[2,3'-bipyridine]-4-carboxamide SCHEMBL2250597 [ Show all ]
Inchi Key	VSOUDUXMPUHJEU-UHFFFAOYSA-N
Inchi ID	InChI=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 CID	46190695
ChEMBL	CHEMBL3338865
IUPHAR	9307
BindingDB	106971
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
INH	16.0 nM	PMID25248679	ChEMBL

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