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:

Check the ligand table for details.
Go to the GPCR list to see GPCRs with which this ligand interacts.
Go to the individual GPCR page for PubMed ID information by text mining.
Download a TSV version of all interaction data.
Go back to previous page.

Ligand

Name	CHEMBL3910747
Molecular formula	C21H20F3N7O
IUPAC name	N-[(1S,2S)-2-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-3-pyrimidin-2-ylpyridine-2-carboxamide
Molecular weight	443.434
Hydrogen bond acceptor	10
Hydrogen bond donor	2
XlogP	2.4
Synonyms	SCHEMBL17007099 AJQQNAKJDAXLKA-XOBRGWDASA-N US9156829, 144 BDBM185323 N-[(1S,2S)-2-Methyl-2-{[5-(trifluoromethyl)pyrazin-2-yl]amino}cyclopentyl]-3-(pyrimidin-2-yl)pyridine-2-carboxamide
Inchi Key	AJQQNAKJDAXLKA-XOBRGWDASA-N
Inchi ID	InChI=1S/C21H20F3N7O/c1-20(31-16-12-28-15(11-29-16)21(22,23)24)7-2-6-14(20)30-19(32)17-13(5-3-8-25-17)18-26-9-4-10-27-18/h3-5,8-12,14H,2,6-7H2,1H3,(H,29,31)(H,30,32)/t14-,20-/m0/s1
PubChem CID	118308050
ChEMBL	CHEMBL3910747
IUPHAR	N/A
BindingDB	185323
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Known GPCRs

You can:

Click GLASS IDs to check the association information.
Click protein names to check details of the GPCRs.
Download a TSV version of all interaction information.

GLASS ID	Name	UniProt	Gene	Species	Length
536155	Orexin receptor type 1	O43613	HCRTR1	Homo sapiens (Human)	425
536156	Orexin receptor type 2	O43614	HCRTR2	Homo sapiens (Human)	444

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