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

You can:

Ligand

NameCHEMBL498038
Molecular formulaC21H14N3O7S-
IUPAC name1-amino-4-(3-amino-5-carboxyanilino)-9,10-dioxoanthracene-2-sulfonate
Molecular weight452.417
Hydrogen bond acceptor10
Hydrogen bond donor4
XlogP2.3
Synonymssodium 1-amino-4-(3-amino-5-carboxyphenylamino)-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate
BDBM50268765
Inchi KeyADIFFDVVLPNKRZ-UHFFFAOYSA-M
Inchi IDInChI=1S/C21H15N3O7S/c22-10-5-9(21(27)28)6-11(7-10)24-14-8-15(32(29,30)31)18(23)17-16(14)19(25)12-3-1-2-4-13(12)20(17)26/h1-8,24H,22-23H2,(H,27,28)(H,29,30,31)/p-1
PubChem CID59448167
ChEMBLN/A
IUPHARN/A
BindingDB50268765
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Known GPCRs

You can:

Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
2338P2Y purinoceptor 12Q9H244P2RY12Homo sapiens (Human)342

yangzhanglabzhanggroup.org | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218