Home Research Services Publications People Teaching Job Opening Facilities News Forum Lab Only
Online Services

I-TASSER QUARK LOMETS COACH COFACTOR MetaGO MUSTER SEGMER FG-MD ModRefiner REMO DEMO SPRING COTH BSpred SVMSEQ ANGLOR BSP-SLIM SAXSTER ThreaDom ThreaDomEx EvoDesign GPCR-I-TASSER BindProf BindProfX ResQ IonCom STRUM DAMpred

TM-score TM-align MM-align RNA-align NW-align LS-align EDTSurf MVP MVP-Fit SPICKER HAAD PSSpred 3DRobot MR-REX I-TASSER-MR NeBcon WDL-RF ATPbind DockRMSD

BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP TM-fold DECOYS POTENTIAL RW/RWplus HPSF THE-DB CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13

You can:

Ligand

NameCHEMBL239573
Molecular formulaC16H22FN2O14P3
IUPAC name[[(2R,3S,4R,5R)-5-[6-(dimethylamino)-7-fluoro-1-oxoisoquinolin-2-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Molecular weight578.272
Hydrogen bond acceptor16
Hydrogen bond donor6
XlogP-3.6
SynonymsSCHEMBL6794089
BDBM50195845
({[({[(2R,3S,4R,5R)-5-[6-(dimethylamino)-7-fluoro-1-oxo-1,2-dihydroisoquinolin-2-yl]-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
Inchi KeyBRROWKLRYCFEHH-IXYNUQLISA-N
Inchi IDInChI=1S/C16H22FN2O14P3/c1-18(2)11-5-8-3-4-19(15(22)9(8)6-10(11)17)16-14(21)13(20)12(31-16)7-30-35(26,27)33-36(28,29)32-34(23,24)25/h3-6,12-14,16,20-21H,7H2,1-2H3,(H,26,27)(H,28,29)(H2,23,24,25)/t12-,13-,14-,16-/m1/s1
PubChem CID44439766
ChEMBLCHEMBL239573
IUPHARN/A
BindingDB50195845
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.

Known GPCRs

You can:

Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
31288P2Y purinoceptor 2P41231P2RY2Homo sapiens (Human)377

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