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	MLS000335684
Molecular formula	C22H21FN2O2S
IUPAC name	N-[4-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide
Molecular weight	396.48
Hydrogen bond acceptor	4
Hydrogen bond donor	1
XlogP	4.3
Synonyms	AKOS033931439 MolPort-005-859-550 Z25065820 CHEMBL1587534 N-[4-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide 746613-52-5 MCULE-4881982767 SMR000253438 BDBM87281 N-[4-({2-[1-(2-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-oxoethyl}sulfanyl)phenyl]acetamide ZINC2648836 cid_2111906 N-[4-[[2-[1-(2-fluorophenyl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl]thio]phenyl]acetamide AC1M278H VU0272207-3 N-[4-[2-[1-(2-fluorophenyl)-2,5-dimethyl-pyrrol-3-yl]-2-oxidanylidene-ethyl]sulfanylphenyl]ethanamide HMS2524N03 N-[4-[[2-[1-(2-fluorophenyl)-2,5-dimethyl-pyrrol-3-yl]-2-keto-ethyl]thio]phenyl]acetamide [ Show all ]
Inchi Key	MGZWLXSSVYYBCV-UHFFFAOYSA-N
Inchi ID	InChI=1S/C22H21FN2O2S/c1-14-12-19(15(2)25(14)21-7-5-4-6-20(21)23)22(27)13-28-18-10-8-17(9-11-18)24-16(3)26/h4-12H,13H2,1-3H3,(H,24,26)
PubChem CID	2111906
ChEMBL	CHEMBL1587534
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
205223	Glucagon-like peptide 1 receptor	P43220	GLP1R	Homo sapiens (Human)	463
488362	Metabotropic glutamate receptor 7	Q14831	GRM7	Homo sapiens (Human)	915
488363	Metabotropic glutamate receptor 8	O00222	GRM8	Homo sapiens (Human)	908

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