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	SMR000059935
Molecular formula	C13H14F3NO4
IUPAC name	methyl 3-benzyl-4,4,4-trifluoro-2-formamido-3-hydroxybutanoate
Molecular weight	305.253
Hydrogen bond acceptor	7
Hydrogen bond donor	2
XlogP	1.8
Synonyms	methyl 3-benzyl-4,4,4-trifluoro-2-formamido-3-hydroxybutanoate AKOS016874834 CHEMBL1584884 MolPort-002-486-095 HMS2347A10 SR-01000025394-1 AC1MHCYK methyl 4,4,4-tris(fluoranyl)-2-formamido-3-oxidanyl-3-(phenylmethyl)butanoate BDBM43565 cid_3000098 3-benzyl-4,4,4-trifluoro-2-formamido-3-hydroxy-butyric acid methyl ester MCULE-7096129896 AKOS003619556 MLS000097808 HMS1726J05 SR-01000025394 4,4,4-trifluoro-2-formamido-3-hydroxy-3-(phenylmethyl)butanoic acid methyl ester [ Show all ]
Inchi Key	ABMFGIMJEWDYRN-UHFFFAOYSA-N
Inchi ID	InChI=1S/C13H14F3NO4/c1-21-11(19)10(17-8-18)12(20,13(14,15)16)7-9-5-3-2-4-6-9/h2-6,8,10,20H,7H2,1H3,(H,17,18)
PubChem CID	3000098
ChEMBL	CHEMBL1584884
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
954	Thyrotropin receptor	P16473	TSHR	Homo sapiens (Human)	764

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