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	CHEMBL271688
Molecular formula	C22H16N3O6S-
IUPAC name	4-(4-acetamidoanilino)-1-amino-9,10-dioxoanthracene-2-sulfonate
Molecular weight	450.445
Hydrogen bond acceptor	8
Hydrogen bond donor	3
XlogP	2.7
Synonyms	AC1NEQHR Sodium 1-amino-4-(4-acetylaminophenylamino)-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate 4-(4-acetamidoanilino)-1-amino-9,10-dioxoanthracene-2-sulfonate BDBM50227015 sodium 4-(4-acetamidophenylamino)-1-amino-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate
Inchi Key	CKDSSRXGNPFPPZ-UHFFFAOYSA-M
Inchi ID	InChI=1S/C22H17N3O6S/c1-11(26)24-12-6-8-13(9-7-12)25-16-10-17(32(29,30)31)20(23)19-18(16)21(27)14-4-2-3-5-15(14)22(19)28/h2-10,25H,23H2,1H3,(H,24,26)(H,29,30,31)/p-1
PubChem CID	4596413
ChEMBL	N/A
IUPHAR	N/A
BindingDB	50227015
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
43947	P2Y purinoceptor 12	Q9H244	P2RY12	Homo sapiens (Human)	342
43948	P2Y purinoceptor 2	P35383	P2ry2	Mus musculus (Mouse)	373
43949	P2Y purinoceptor 2	P41231	P2RY2	Homo sapiens (Human)	377

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