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	CHEMBL1643772
Molecular formula	C22H23FN2O6S2
IUPAC name	2-[(7R)-7-[(4-fluorophenyl)sulfonyl-methylamino]-2-methylsulfonyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
Molecular weight	494.552
Hydrogen bond acceptor	8
Hydrogen bond donor	1
XlogP	2.1
Synonyms	BDBM50333874 (R)-2-(7-(4-fluoro-N-methylphenylsulfonamido)-2-(methylsulfonyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)acetic acid
Inchi Key	BEMUNJONNGSREM-OAHLLOKOSA-N
Inchi ID	InChI=1S/C22H23FN2O6S2/c1-24(33(30,31)16-6-3-14(23)4-7-16)15-5-9-20-19(12-22(26)27)18-11-17(32(2,28)29)8-10-21(18)25(20)13-15/h3-4,6-8,10-11,15H,5,9,12-13H2,1-2H3,(H,26,27)/t15-/m1/s1
PubChem CID	53326879
ChEMBL	CHEMBL1643772
IUPHAR	N/A
BindingDB	50333874
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
21721	Prostaglandin D2 receptor	Q13258	PTGDR	Homo sapiens (Human)	359
21720	Prostaglandin D2 receptor 2	Q9Y5Y4	PTGDR2	Homo sapiens (Human)	395
21722	Thromboxane A2 receptor	P21731	TBXA2R	Homo sapiens (Human)	343

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