BDBM50088360 2,3,4,6-tetrahydroxy-5H-benzo[7]annulen-5-one::2,3,4,6-tetrahydroxy-5H-benzocycloheptene-5-one::2,3,4,6-tetrahydroxybenzocyclohepten-5-one::CHEMBL66953::Hit compound, 2::Purpurogallin::purpurogalline

SMILES Oc1cc2cccc(O)c(=O)c2c(O)c1O

InChI Key InChIKey=WDGFFVCWBZVLCE-UHFFFAOYSA-N

Data  6 IC50

PDB links: 4 PDB IDs match this monomer.

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50088360   

TargetCyclin-dependent kinase 2(Homo sapiens (Human))
Moffitt Cancer Center

LigandPNGBDBM50088360(2,3,4,6-tetrahydroxy-5H-benzo[7]annulen-5-one | 2,...)
Show SMILES Oc1cc2cccc(O)c(=O)c2c(O)c1O
Show InChI InChI=1S/C11H8O5/c12-6-3-1-2-5-4-7(13)10(15)11(16)8(5)9(6)14/h1-4,13,15-16H,(H,12,14)
Affinity DataIC50: 1.70E+4nMAssay Description:The inhibitory against activated CDK2-cyclin A2 complex was determined by using the ADP Quest fluorescence assay from (DiscoveRX, Fremont, CA)More data for this Ligand-Target Pair
TargetCyclin-A1/Cyclin-A2/Cyclin-dependent kinase 2(Homo sapiens (Human))
Eli Lilly and Company

Curated by ChEMBL
LigandPNGBDBM50088360(2,3,4,6-tetrahydroxy-5H-benzo[7]annulen-5-one | 2,...)
Show SMILES Oc1cc2cccc(O)c(=O)c2c(O)c1O
Show InChI InChI=1S/C11H8O5/c12-6-3-1-2-5-4-7(13)10(15)11(16)8(5)9(6)14/h1-4,13,15-16H,(H,12,14)
Affinity DataIC50: 1.70E+4nMAssay Description:Competitive inhibition of human CDK2/cyclinA using PKTPKKAKKL as substrate in presence of ATPMore data for this Ligand-Target Pair
TargetAlpha-synuclein(Homo sapiens (Human))
Universit£ degli Studi di Catania

Curated by ChEMBL
LigandPNGBDBM50088360(2,3,4,6-tetrahydroxy-5H-benzo[7]annulen-5-one | 2,...)
Show SMILES Oc1cc2cccc(O)c(=O)c2c(O)c1O
Show InChI InChI=1S/C11H8O5/c12-6-3-1-2-5-4-7(13)10(15)11(16)8(5)9(6)14/h1-4,13,15-16H,(H,12,14)
Affinity DataIC50: 1.29E+4nMAssay Description:Inhibition of human alpha-synuclein filament formation expressed in Escherichia coli BL21(DE3) cells incubated for 72 hrs by thioflavin S based fluor...More data for this Ligand-Target Pair
TargetBcl-2-like protein 1(Homo sapiens (Human))
Institute

Curated by ChEMBL
LigandPNGBDBM50088360(2,3,4,6-tetrahydroxy-5H-benzo[7]annulen-5-one | 2,...)
Show SMILES Oc1cc2cccc(O)c(=O)c2c(O)c1O
Show InChI InChI=1S/C11H8O5/c12-6-3-1-2-5-4-7(13)10(15)11(16)8(5)9(6)14/h1-4,13,15-16H,(H,12,14)
Affinity DataIC50: 2.20E+3nMAssay Description:Inhibitory concentration against Bcl-xlMore data for this Ligand-Target Pair
TargetIndoleamine 2,3-dioxygenase 1(Homo sapiens (Human))
University of Auckland

Curated by ChEMBL
LigandPNGBDBM50088360(2,3,4,6-tetrahydroxy-5H-benzo[7]annulen-5-one | 2,...)
Show SMILES Oc1cc2cccc(O)c(=O)c2c(O)c1O
Show InChI InChI=1S/C11H8O5/c12-6-3-1-2-5-4-7(13)10(15)11(16)8(5)9(6)14/h1-4,13,15-16H,(H,12,14)
Affinity DataIC50: 6.00E+4nMAssay Description:Inhibition of recombinant human IDO1 expressed in bacterial expression system using L-Tryptophan as substrate after 25 mins in absence of GSH and pre...More data for this Ligand-Target Pair
TargetIntegrase(Human immunodeficiency virus 1)
University of California

Curated by ChEMBL
LigandPNGBDBM50088360(2,3,4,6-tetrahydroxy-5H-benzo[7]annulen-5-one | 2,...)
Show SMILES Oc1cc2cccc(O)c(=O)c2c(O)c1O
Show InChI InChI=1S/C11H8O5/c12-6-3-1-2-5-4-7(13)10(15)11(16)8(5)9(6)14/h1-4,13,15-16H,(H,12,14)
Affinity DataIC50: 2.10E+3nMAssay Description:Inhibition of HIV-1 integrase, under 1 uM for the 3''-preprocessingMore data for this Ligand-Target Pair