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

NameCHEMBL268964
Molecular formulaC13H12ClN5O2
IUPAC name8-(2-amino-4-chlorophenyl)-1,3-dimethyl-7H-purine-2,6-dione
Molecular weight305.722
Hydrogen bond acceptor4
Hydrogen bond donor2
XlogP2.2
Synonyms8-(2-Amino-4-Chlorophenyl) Theophylline
AHWULPFNBGPTJA-UHFFFAOYSA-N
8-(2-Amino-4-chloro-phenyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
BDBM50020974
SCHEMBL10614807
Inchi KeyAHWULPFNBGPTJA-UHFFFAOYSA-N
Inchi IDInChI=1S/C13H12ClN5O2/c1-18-11-9(12(20)19(2)13(18)21)16-10(17-11)7-4-3-6(14)5-8(7)15/h3-5H,15H2,1-2H3,(H,16,17)
PubChem CID13525068
ChEMBLCHEMBL268964
IUPHARN/A
BindingDB50020974
DrugBankN/A

Structure

SDF download

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

Known GPCRs

You can:

Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
5945Adenosine receptor A1P25099Adora1Rattus norvegicus (Rat)326
5946Adenosine receptor A1P28190ADORA1Bos taurus (Bovine)326

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