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	CHEMBL3144735
Molecular formula	C20H16ClF3N2O4
IUPAC name	4-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
Molecular weight	440.803
Hydrogen bond acceptor	8
Hydrogen bond donor	1
XlogP	4.6
Synonyms	4-(7-Chloro-benzo[1,3]dioxol-5-ylmethyl)-2-(3-methoxy-benzyl)-5-trifluoromethyl-2H-pyrazol-3-ol CHEMBL285345 1-(3-Methoxybenzyl)-3-(trifluoromethyl)-4-(7-chloro-1,3-benzodioxole-5-ylmethyl)-1H-pyrazole-5-ol BDBM50089729
Inchi Key	FNTQFPKVSOBPAO-UHFFFAOYSA-N
Inchi ID	InChI=1S/C20H16ClF3N2O4/c1-28-13-4-2-3-11(5-13)9-26-19(27)14(18(25-26)20(22,23)24)6-12-7-15(21)17-16(8-12)29-10-30-17/h2-5,7-8,25H,6,9-10H2,1H3
PubChem CID	44276946
ChEMBL	CHEMBL3144735
IUPHAR	N/A
BindingDB	50089729
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
82920	Endothelin receptor type B	P21451	Ednrb	Rattus norvegicus (Rat)	442
82921	Endothelin-1 receptor	P26684	Ednra	Rattus norvegicus (Rat)	426

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