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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: 4 IC50

PDB links: 3 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 4 hits for monomerid = 50088360   
Target
(Institution)
LigandTarget
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
pHTemp
°C
Cyclin-dependent kinase


(Homo sapiens (human))
BDBM50088360
PNG
(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
SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

AffyNet 
PDB
Article
PubMed
n/an/a 1.70E+4n/an/an/an/an/an/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)


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (human))
BDBM50088360
PNG
(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
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

AffyNet 
Article
PubMed
n/an/a 1.70E+4n/an/an/an/an/an/a



Discovery Chemistry Research and Technologies, Eli Lilly and Company, Alcobendas (Madrid) 28108, Spain. Electronic address: sanchez-martinez_concepcion@lilly.com.

Curated by ChEMBL


Assay Description
Competitive inhibition of human CDK2/cyclinA using PKTPKKAKKL as substrate in presence of ATP


Citation and Details
More data for this
Ligand-Target Pair
Bcl-xL/BAK


(Homo sapiens)
BDBM50088360
PNG
(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
SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
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Purchase

CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

AffyNet 
Article
PubMed
n/an/a 2.20E+3n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against Bcl-xl


Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50088360
PNG
(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

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

AffyNet 
Article
PubMed
n/an/a 2.10E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 integrase, under 1 uM for the 3''-preprocessing


Citation and Details
More data for this
Ligand-Target Pair