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

NameCHEMBL1088665
Molecular formulaC23H24N6O
IUPAC name2-amino-8-[[(4-methylpiperazin-1-yl)amino]methyl]-4-phenylindeno[1,2-d]pyrimidin-5-one
Molecular weight400.486
Hydrogen bond acceptor7
Hydrogen bond donor2
XlogP2.1
SynonymsBDBM50316999
2-amino-8-((4-methylpiperazin-1-ylamino)methyl)-4-phenyl-5H-indeno[1,2-d]pyrimidin-5-one
Inchi KeyAGRVNXQAHMJVIS-UHFFFAOYSA-N
Inchi IDInChI=1S/C23H24N6O/c1-28-9-11-29(12-10-28)25-14-15-7-8-17-18(13-15)21-19(22(17)30)20(26-23(24)27-21)16-5-3-2-4-6-16/h2-8,13,25H,9-12,14H2,1H3,(H2,24,26,27)
PubChem CID46889071
ChEMBLCHEMBL1088665
IUPHARN/A
BindingDB50316999
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
5153Adenosine receptor A1P30542ADORA1Homo sapiens (Human)326
5152Adenosine receptor A2aP29274ADORA2AHomo sapiens (Human)412

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