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: 5 IC50

PDB links: 4 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50088360   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM50088360 (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)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	1.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
Moffitt Cancer Center and Research Institute					Assay Description The inhibitory against activated CDK2-cyclin A2 complex was determined by using the ADP Quest fluorescence assay from (DiscoveRX, Fremont, CA)				Chembiochem 13: 2128-36 (2012) Article DOI: 10.1002/cbic.201200316 BindingDB Entry DOI: 10.7270/Q2154FN2
					More data for this Ligand-Target Pair				3D Structure (crystal)
CDK2/Cyclin A/Cyclin A1 (Homo sapiens (Human))	BDBM50088360 (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)	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	n/a	n/a	1.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
Eli Lilly and Company Curated by ChEMBL					Assay Description Competitive inhibition of human CDK2/cyclinA using PKTPKKAKKL as substrate in presence of ATP				Bioorg Med Chem Lett 25: 3420-35 (2015) BindingDB Entry DOI: 10.7270/Q2736SQ1
					More data for this Ligand-Target Pair				3D Structure (crystal)
Alpha-synuclein (Homo sapiens (Human))	BDBM50088360 (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)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars		n/a	n/a	1.29E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Bcl-2-like protein 1 (Homo sapiens (Human))	BDBM50088360 (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)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Institute Curated by ChEMBL					Assay Description Inhibitory concentration against Bcl-xl				J Med Chem 46: 4259-64 (2003) Article DOI: 10.1021/jm030190z BindingDB Entry DOI: 10.7270/Q2F47PWM
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase (Homo sapiens (Human))	BDBM50088360 (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)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	6.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay 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...				Eur J Med Chem 126: 983-996 (2017) Article DOI: 10.1016/j.ejmech.2016.12.029 BindingDB Entry DOI: 10.7270/Q2RX9F9K
					More data for this Ligand-Target Pair
Human immunodeficiency virus type 1 integrase (Human immunodeficiency virus 1)	BDBM50088360 (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)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	2.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of HIV-1 integrase, under 1 uM for the 3''-preprocessing				J Med Chem 43: 2100-14 (2000) BindingDB Entry DOI: 10.7270/Q27D2VTS
					More data for this Ligand-Target Pair