BDBM10849 1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione::1,3,7-trimethyl-3,7-dihydropurine-2,6-dione::CHEMBL113::Caffeine (1,3,7-trimethylxanthine)::caffeine

SMILES Cn1cnc2n(C)c(=O)n(C)c(=O)c12

InChI Key InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N

Data  156 KI  49 IC50  3 Kd  3 EC50

PDB links: 54 PDB IDs match this monomer.

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 10849   

TargetPalmitoleoyl-protein carboxylesterase NOTUM(Homo sapiens (Human))
University College London

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataIC50:  1.86E+4nMAssay Description:Inhibition of human Notum (81 to T451 residues) Cys330Ser mutant using OPTS substrate incubated for 16 hrs by fluorescence based assayMore data for this Ligand-Target Pair
TargetPalmitoleoyl-protein carboxylesterase NOTUM(Homo sapiens (Human))
University College London

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataEC50:  4.58E+4nMAssay Description:Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant in human HEK293 cells expressing Renilla and STF reporter gene and measured after 2...More data for this Ligand-Target Pair
TargetPalmitoleoyl-protein carboxylesterase NOTUM(Homo sapiens (Human))
University College London

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKd:  8.50E+4nMAssay Description:Binding affinity to human Notum (S81 to T451 residues) Cys330Ser mutant expressed in human HEK293T cells by SPR analysisMore data for this Ligand-Target Pair