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BDBM50336488 1,2-dimethoxybenzene::CHEMBL1668603

SMILES: COc1ccccc1OC

InChI Key: InChIKey=ABDKAPXRBAPSQN-UHFFFAOYSA-N

Data: 13 KI

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 13 hits for monomerid = 50336488   
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 2


(Homo sapiens (human))
BDBM50336488
PNG
(1,2-dimethoxybenzene | CHEMBL1668603)
Show SMILES COc1ccccc1OC
Show InChI InChI=1S/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3
PDB
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PubMed
500n/an/an/an/an/an/an/an/a



Ondokuz Mayis University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysi...


Eur J Med Chem 49: 68-73 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50336488
PNG
(1,2-dimethoxybenzene | CHEMBL1668603)
Show SMILES COc1ccccc1OC
Show InChI InChI=1S/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3
PDB
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500n/an/an/an/an/an/an/an/a



University of Calgary

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 19: 1381-9 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 3 (CA III)


(Bos taurus (Cattle))
BDBM50336488
PNG
(1,2-dimethoxybenzene | CHEMBL1668603)
Show SMILES COc1ccccc1OC
Show InChI InChI=1S/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3
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PubMed
4.24E+3n/an/an/an/an/an/an/an/a



Ondokuz Mayis University

Curated by ChEMBL


Assay Description
Inhibition of bovine carbonic anhydrase 3 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analys...


Eur J Med Chem 49: 68-73 (2012)

More data for this
Ligand-Target Pair
Carbonic Anhydrase XIV


(Homo sapiens (human))
BDBM50336488
PNG
(1,2-dimethoxybenzene | CHEMBL1668603)
Show SMILES COc1ccccc1OC
Show InChI InChI=1S/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3
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6.83E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1564-9 (2013)

More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (human))
BDBM50336488
PNG
(1,2-dimethoxybenzene | CHEMBL1668603)
Show SMILES COc1ccccc1OC
Show InChI InChI=1S/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3
PDB
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7.25E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1564-9 (2013)

More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM50336488
PNG
(1,2-dimethoxybenzene | CHEMBL1668603)
Show SMILES COc1ccccc1OC
Show InChI InChI=1S/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3
PDB
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8.36E+3n/an/an/an/an/an/an/an/a



University of Calgary

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 19: 1381-9 (2011)

More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50336488
PNG
(1,2-dimethoxybenzene | CHEMBL1668603)
Show SMILES COc1ccccc1OC
Show InChI InChI=1S/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3
PDB
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8.63E+3n/an/an/an/an/an/an/an/a



University of Calgary

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 19: 1381-9 (2011)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50336488
PNG
(1,2-dimethoxybenzene | CHEMBL1668603)
Show SMILES COc1ccccc1OC
Show InChI InChI=1S/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3
PDB
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PubMed
1.04E+4n/an/an/an/an/an/an/an/a



University of Calgary

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 19: 1381-9 (2011)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50336488
PNG
(1,2-dimethoxybenzene | CHEMBL1668603)
Show SMILES COc1ccccc1OC
Show InChI InChI=1S/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3
PDB
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1.04E+4n/an/an/an/an/an/an/an/a



Ondokuz Mayis University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysi...


Eur J Med Chem 49: 68-73 (2012)

More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (human))
BDBM50336488
PNG
(1,2-dimethoxybenzene | CHEMBL1668603)
Show SMILES COc1ccccc1OC
Show InChI InChI=1S/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3
PDB
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PubMed
1.43E+4n/an/an/an/an/an/an/an/a



Artvin£oruh University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 4 esterase activity using 4-nitrophenylacetate as substrate


Bioorg Med Chem Lett 22: 1352-7 (2012)

More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (human))
BDBM50336488
PNG
(1,2-dimethoxybenzene | CHEMBL1668603)
Show SMILES COc1ccccc1OC
Show InChI InChI=1S/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3
PDB
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PubMed
1.43E+4n/an/an/an/an/an/an/an/a



Ondokuz Mayis University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 4 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysi...


Eur J Med Chem 49: 68-73 (2012)

More data for this
Ligand-Target Pair
Carbonic anhydrase 6 (CA-VI)


(Homo sapiens (Human))
BDBM50336488
PNG
(1,2-dimethoxybenzene | CHEMBL1668603)
Show SMILES COc1ccccc1OC
Show InChI InChI=1S/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3
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PubMed
2.35E+5n/an/an/an/an/an/an/an/a



Artvin£oruh University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 6 esterase activity using 4-nitrophenylacetate as substrate


Bioorg Med Chem Lett 22: 1352-7 (2012)

More data for this
Ligand-Target Pair
Carbonic anhydrase 6 (CA-VI)


(Homo sapiens (Human))
BDBM50336488
PNG
(1,2-dimethoxybenzene | CHEMBL1668603)
Show SMILES COc1ccccc1OC
Show InChI InChI=1S/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3
UniProtKB/SwissProt

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CHEMBL
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Article
PubMed
2.35E+5n/an/an/an/an/an/an/an/a



Ondokuz Mayis University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 6 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysi...


Eur J Med Chem 49: 68-73 (2012)

More data for this
Ligand-Target Pair