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BDBM50025321 2-(3,4-Dihydroxy-phenyl)-5-hydroxy-6,7-dimethoxy-chromen-4-one::2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-4H-chromen-4-one::5,3',4'-Trihydroxy-6,7-dimethoxyflavone::CHEMBL72637::Cirsiliol

SMILES: COc1cc2oc(cc(=O)c2c(O)c1OC)-c1ccc(O)c(O)c1

InChI Key: InChIKey=IMEYGBIXGJLUIS-UHFFFAOYSA-N

Data: 2 KI  2 IC50

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 = 50025321   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50025321
PNG
(2-(3,4-Dihydroxy-phenyl)-5-hydroxy-6,7-dimethoxy-c...)
Show SMILES COc1cc2oc(cc(=O)c2c(O)c1OC)-c1ccc(O)c(O)c1
Show InChI InChI=1S/C17H14O7/c1-22-14-7-13-15(16(21)17(14)23-2)11(20)6-12(24-13)8-3-4-9(18)10(19)5-8/h3-7,18-19,21H,1-2H3
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Article
PubMed
>800n/an/an/an/an/an/an/an/a



University of Crete

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1 EROD activity assessed as inhibition of deethylation of 7-ethoxyresorufin to resorufin


Bioorg Med Chem 19: 2842-9 (2011)

More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens)
BDBM50025321
PNG
(2-(3,4-Dihydroxy-phenyl)-5-hydroxy-6,7-dimethoxy-c...)
Show SMILES COc1cc2oc(cc(=O)c2c(O)c1OC)-c1ccc(O)c(O)c1
Show InChI InChI=1S/C17H14O7/c1-22-14-7-13-15(16(21)17(14)23-2)11(20)6-12(24-13)8-3-4-9(18)10(19)5-8/h3-7,18-19,21H,1-2H3
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Article
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>800n/an/an/an/an/an/an/an/a



University of Crete

Curated by ChEMBL


Assay Description
Inhibition of CYP1B1 EROD activity assessed as inhibition of deethylation of 7-ethoxyresorufin to resorufin


Bioorg Med Chem 19: 2842-9 (2011)

More data for this
Ligand-Target Pair
Aldose reductase


(Rattus norvegicus)
BDBM50025321
PNG
(2-(3,4-Dihydroxy-phenyl)-5-hydroxy-6,7-dimethoxy-c...)
Show SMILES COc1cc2oc(cc(=O)c2c(O)c1OC)-c1ccc(O)c(O)c1
Show InChI InChI=1S/C17H14O7/c1-22-14-7-13-15(16(21)17(14)23-2)11(20)6-12(24-13)8-3-4-9(18)10(19)5-8/h3-7,18-19,21H,1-2H3
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n/an/a 170n/an/an/an/an/an/a



INIFTA (UNLP, CCT La Plata-CONICET)

Curated by ChEMBL


Assay Description
Inhibition of rat lens aldose reductase


Bioorg Med Chem 16: 7470-6 (2008)

More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Rattus norvegicus)
BDBM50025321
PNG
(2-(3,4-Dihydroxy-phenyl)-5-hydroxy-6,7-dimethoxy-c...)
Show SMILES COc1cc2oc(cc(=O)c2c(O)c1OC)-c1ccc(O)c(O)c1
Show InChI InChI=1S/C17H14O7/c1-22-14-7-13-15(16(21)17(14)23-2)11(20)6-12(24-13)8-3-4-9(18)10(19)5-8/h3-7,18-19,21H,1-2H3
PDB
MMDB

KEGG

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PC cid
PC sid
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PubMed
n/an/a 95n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to inhibit 5-lipoxygenase in rat basophilic leukemia cells.


Citation and Details
More data for this
Ligand-Target Pair