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	SMR000024980
Molecular formula	C15H10F7NO
IUPAC name	[3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-(3-fluorophenyl)methanone
Molecular weight	353.24
Hydrogen bond acceptor	8
Hydrogen bond donor	0
XlogP	4.2
Synonyms	3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl 3-fluorophenyl keto ne HMS2159I22 SR-01000531588 AC1LBALR Methanone, (3-fluorophenyl)[3,3-di(trifluoromethyl)-2-azabicyclo[2,2,1]hept-5-en-2-yl)- STK676964 2-(3-Fluorobenzoyl)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene CHEMBL1504734 MolPort-002-709-175 A2401/0101711 HMS3308G22 SR-01000531588-1 AKOS005594466 MLS000090370 [2,2-bis(trifluoromethyl)-3-azabicyclo[2.2.1]hept-5-en-3-yl]-(3-fluorophenyl)methanone 2-(3-Fluorobenzoyl)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene # CTK7C1593 AAUCBLGUBWYLGP-UHFFFAOYSA-N MCULE-8443695653 ST092261 MLS002589568 [3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl](3-fluorophenyl)methanone [ Show all ]
Inchi Key	AAUCBLGUBWYLGP-UHFFFAOYSA-N
Inchi ID	InChI=1S/C15H10F7NO/c16-10-3-1-2-8(6-10)12(24)23-11-5-4-9(7-11)13(23,14(17,18)19)15(20,21)22/h1-6,9,11H,7H2
PubChem CID	579369
ChEMBL	CHEMBL1504734
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
549	Glucagon-like peptide 1 receptor	P43220	GLP1R	Homo sapiens (Human)	463
463017	Parathyroid hormone/parathyroid hormone-related peptide receptor	Q03431	PTH1R	Homo sapiens (Human)	593
548	Thyrotropin receptor	P16473	TSHR	Homo sapiens (Human)	764

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