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3 similar compounds to monomer 4078

Compile data set for download or QSAR
Wt: 318.1
BDBM50339128
Wt: 334.1
BDBM50339129
Wt: 344.2
BDBM50428426

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 12 hits for monomerid = 50339128,50339129,50428426   
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
Carbonic anhydrase 13 (CA XIII)


(Homo sapiens (Human))
BDBM50428426
PNG
(CHEMBL2334354)
Show SMILES COc1cc2c3c(oc(=O)c4cc(OC)c(OC)c(oc2=O)c34)c1O
Show InChI InChI=1S/C17H12O8/c1-21-8-4-6-10-11-7(16(19)24-14(10)12(8)18)5-9(22-2)13(23-3)15(11)25-17(6)20/h4-5,18H,1-3H3
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PubMed
5.97E+3n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 13 preincubated for 6 hrs by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1539-43 (2013)


Article DOI: 10.1016/j.bmc.2012.07.021
BindingDB Entry DOI: 10.7270/Q2S75HNS
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM50428426
PNG
(CHEMBL2334354)
Show SMILES COc1cc2c3c(oc(=O)c4cc(OC)c(OC)c(oc2=O)c34)c1O
Show InChI InChI=1S/C17H12O8/c1-21-8-4-6-10-11-7(16(19)24-14(10)12(8)18)5-9(22-2)13(23-3)15(11)25-17(6)20/h4-5,18H,1-3H3
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PubMed
7.42E+3n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 preincubated for 6 hrs by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1539-43 (2013)


Article DOI: 10.1016/j.bmc.2012.07.021
BindingDB Entry DOI: 10.7270/Q2S75HNS
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (human))
BDBM50428426
PNG
(CHEMBL2334354)
Show SMILES COc1cc2c3c(oc(=O)c4cc(OC)c(OC)c(oc2=O)c34)c1O
Show InChI InChI=1S/C17H12O8/c1-21-8-4-6-10-11-7(16(19)24-14(10)12(8)18)5-9(22-2)13(23-3)15(11)25-17(6)20/h4-5,18H,1-3H3
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8.58E+3n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 7 preincubated for 6 hrs by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1539-43 (2013)


Article DOI: 10.1016/j.bmc.2012.07.021
BindingDB Entry DOI: 10.7270/Q2S75HNS
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50428426
PNG
(CHEMBL2334354)
Show SMILES COc1cc2c3c(oc(=O)c4cc(OC)c(OC)c(oc2=O)c34)c1O
Show InChI InChI=1S/C17H12O8/c1-21-8-4-6-10-11-7(16(19)24-14(10)12(8)18)5-9(22-2)13(23-3)15(11)25-17(6)20/h4-5,18H,1-3H3
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1.74E+4n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 preincubated for 6 hrs by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1539-43 (2013)


Article DOI: 10.1016/j.bmc.2012.07.021
BindingDB Entry DOI: 10.7270/Q2S75HNS
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM50428426
PNG
(CHEMBL2334354)
Show SMILES COc1cc2c3c(oc(=O)c4cc(OC)c(OC)c(oc2=O)c34)c1O
Show InChI InChI=1S/C17H12O8/c1-21-8-4-6-10-11-7(16(19)24-14(10)12(8)18)5-9(22-2)13(23-3)15(11)25-17(6)20/h4-5,18H,1-3H3
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4.41E+4n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 preincubated for 6 hrs by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1539-43 (2013)


Article DOI: 10.1016/j.bmc.2012.07.021
BindingDB Entry DOI: 10.7270/Q2S75HNS
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50428426
PNG
(CHEMBL2334354)
Show SMILES COc1cc2c3c(oc(=O)c4cc(OC)c(OC)c(oc2=O)c34)c1O
Show InChI InChI=1S/C17H12O8/c1-21-8-4-6-10-11-7(16(19)24-14(10)12(8)18)5-9(22-2)13(23-3)15(11)25-17(6)20/h4-5,18H,1-3H3
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>1.00E+5n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 preincubated for 6 hrs by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1539-43 (2013)


Article DOI: 10.1016/j.bmc.2012.07.021
BindingDB Entry DOI: 10.7270/Q2S75HNS
More data for this
Ligand-Target Pair
Glutathione reductase (GR)


(Homo sapiens (Human))
BDBM50339128
PNG
(CHEMBL1688543 | Flavellagic acid)
Show SMILES Oc1cc2c3c(oc(=O)c4c(O)c(O)c(O)c(oc2=O)c34)c1O
Show InChI InChI=1S/C14H6O9/c15-3-1-2-4-5-6(14(21)23-11(4)7(3)16)8(17)9(18)10(19)12(5)22-13(2)20/h1,15-19H
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n/an/a 2.67E+4n/an/an/an/an/an/a



Justus-Liebig-University

Curated by ChEMBL


Assay Description
Inhibition of human glutathione reductase by spectrophotometer


Antimicrob Agents Chemother 53: 622-30 (2009)


Article DOI: 10.1128/AAC.00544-08
BindingDB Entry DOI: 10.7270/Q2RR1ZJ5
More data for this
Ligand-Target Pair
Glutathione reductase (GR)


(Homo sapiens (Human))
BDBM50339129
PNG
(CHEMBL1688544 | Coruleoellagic acid)
Show SMILES Oc1c(O)c2oc(=O)c3c(O)c(O)c(O)c4oc(=O)c(c1O)c2c34
Show InChI InChI=1S/C14H6O10/c15-5-3-1-2-4(14(22)23-11(1)9(19)7(5)17)6(16)8(18)10(20)12(2)24-13(3)21/h15-20H
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PubMed
n/an/a 7.60E+3n/an/an/an/an/an/a



Justus-Liebig-University

Curated by ChEMBL


Assay Description
Inhibition of human glutathione reductase by spectrophotometer


Antimicrob Agents Chemother 53: 622-30 (2009)


Article DOI: 10.1128/AAC.00544-08
BindingDB Entry DOI: 10.7270/Q2RR1ZJ5
More data for this
Ligand-Target Pair
Glutathione S-transferase


(Plasmodium falciparum)
BDBM50339128
PNG
(CHEMBL1688543 | Flavellagic acid)
Show SMILES Oc1cc2c3c(oc(=O)c4c(O)c(O)c(O)c(oc2=O)c34)c1O
Show InChI InChI=1S/C14H6O9/c15-3-1-2-4-5-6(14(21)23-11(4)7(3)16)8(17)9(18)10(19)12(5)22-13(2)20/h1,15-19H
PDB
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Article
PubMed
n/an/a 2.93E+4n/an/an/an/an/an/a



Justus-Liebig-University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum glutathione S-transferase


Antimicrob Agents Chemother 53: 622-30 (2009)


Article DOI: 10.1128/AAC.00544-08
BindingDB Entry DOI: 10.7270/Q2RR1ZJ5
More data for this
Ligand-Target Pair
Glutathione S-transferase


(Plasmodium falciparum)
BDBM50339129
PNG
(CHEMBL1688544 | Coruleoellagic acid)
Show SMILES Oc1c(O)c2oc(=O)c3c(O)c(O)c(O)c4oc(=O)c(c1O)c2c34
Show InChI InChI=1S/C14H6O10/c15-5-3-1-2-4(14(22)23-11(1)9(19)7(5)17)6(16)8(18)10(20)12(2)24-13(3)21/h15-20H
PDB
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Article
PubMed
n/an/a 7.00E+3n/an/an/an/an/an/a



Justus-Liebig-University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum glutathione S-transferase


Antimicrob Agents Chemother 53: 622-30 (2009)


Article DOI: 10.1128/AAC.00544-08
BindingDB Entry DOI: 10.7270/Q2RR1ZJ5
More data for this
Ligand-Target Pair
Glutathione transferase (GST)


(Homo sapiens (Human))
BDBM50339128
PNG
(CHEMBL1688543 | Flavellagic acid)
Show SMILES Oc1cc2c3c(oc(=O)c4c(O)c(O)c(O)c(oc2=O)c34)c1O
Show InChI InChI=1S/C14H6O9/c15-3-1-2-4-5-6(14(21)23-11(4)7(3)16)8(17)9(18)10(19)12(5)22-13(2)20/h1,15-19H
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

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Article
PubMed
n/an/a 3.57E+4n/an/an/an/an/an/a



Justus-Liebig-University

Curated by ChEMBL


Assay Description
Inhibition of human glutathione S-transferase P


Antimicrob Agents Chemother 53: 622-30 (2009)


Article DOI: 10.1128/AAC.00544-08
BindingDB Entry DOI: 10.7270/Q2RR1ZJ5
More data for this
Ligand-Target Pair
Glutathione transferase (GST)


(Homo sapiens (Human))
BDBM50339129
PNG
(CHEMBL1688544 | Coruleoellagic acid)
Show SMILES Oc1c(O)c2oc(=O)c3c(O)c(O)c(O)c4oc(=O)c(c1O)c2c34
Show InChI InChI=1S/C14H6O10/c15-5-3-1-2-4(14(22)23-11(1)9(19)7(5)17)6(16)8(18)10(20)12(2)24-13(3)21/h15-20H
PDB

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Article
PubMed
n/an/a 3.51E+4n/an/an/an/an/an/a



Justus-Liebig-University

Curated by ChEMBL


Assay Description
Inhibition of human glutathione S-transferase P


Antimicrob Agents Chemother 53: 622-30 (2009)


Article DOI: 10.1128/AAC.00544-08
BindingDB Entry DOI: 10.7270/Q2RR1ZJ5
More data for this
Ligand-Target Pair