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	CHEMBL1472919
Molecular formula	C24H28FN3O3S
IUPAC name	4-[[1-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propan-2-ylcyclohexane-1-carboxamide
Molecular weight	457.564
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	4.0
Synonyms	4-{[1-(4-fluorobenzyl)-2,4-dioxo-1,4-dihydrothieno[3,2-d]pyrimidin-3(2H)-yl]methyl}-N-isopropylcyclohexanecarboxamide ZINC8605850 MolPort-007-845-031 AKOS002039422 G346-0341 NCGC00130301-01 HMS1886B14 [ Show all ]
Inchi Key	AAUVVYKJLJHPRY-UHFFFAOYSA-N
Inchi ID	InChI=1S/C24H28FN3O3S/c1-15(2)26-22(29)18-7-3-16(4-8-18)14-28-23(30)21-20(11-12-32-21)27(24(28)31)13-17-5-9-19(25)10-6-17/h5-6,9-12,15-16,18H,3-4,7-8,13-14H2,1-2H3,(H,26,29)
PubChem CID	16027199
ChEMBL	CHEMBL1472919
IUPHAR	N/A
BindingDB	N/A
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
463019	Parathyroid hormone/parathyroid hormone-related peptide receptor	Q03431	PTH1R	Homo sapiens (Human)	593
559	Relaxin receptor 1	Q9HBX9	RXFP1	Homo sapiens (Human)	757

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