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BDBM50387146 CHEMBL2047826

SMILES: NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1

InChI Key: InChIKey=XIWDINBVTQFNPR-UHFFFAOYSA-N

Data: 8 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 8 hits for monomerid = 50387146   
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 1


(Homo sapiens (Human))
BDBM50387146
PNG
(CHEMBL2047826)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1
Show InChI InChI=1S/C20H19N3O5S/c21-29(25,26)28-19-12-8-17(9-13-19)23-20(24)22-16-6-10-18(11-7-16)27-14-15-4-2-1-3-5-15/h1-13H,14H2,(H2,21,25,26)(H2,22,23,24)
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0.811n/an/an/an/an/an/an/an/a



Romanian Academy

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-1


Bioorg Med Chem 21: 1404-9 (2013)


Article DOI: 10.1016/j.bmc.2012.11.004
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50387146
PNG
(CHEMBL2047826)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1
Show InChI InChI=1S/C20H19N3O5S/c21-29(25,26)28-19-12-8-17(9-13-19)23-20(24)22-16-6-10-18(11-7-16)27-14-15-4-2-1-3-5-15/h1-13H,14H2,(H2,21,25,26)(H2,22,23,24)
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2.20n/an/an/an/an/an/an/an/a



Romanian Academy

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-2


Bioorg Med Chem 21: 1404-9 (2013)


Article DOI: 10.1016/j.bmc.2012.11.004
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50387146
PNG
(CHEMBL2047826)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1
Show InChI InChI=1S/C20H19N3O5S/c21-29(25,26)28-19-12-8-17(9-13-19)23-20(24)22-16-6-10-18(11-7-16)27-14-15-4-2-1-3-5-15/h1-13H,14H2,(H2,21,25,26)(H2,22,23,24)
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3.20n/an/an/an/an/an/an/an/a



Romanian Academy

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-9


Bioorg Med Chem 21: 1404-9 (2013)


Article DOI: 10.1016/j.bmc.2012.11.004
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50387146
PNG
(CHEMBL2047826)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1
Show InChI InChI=1S/C20H19N3O5S/c21-29(25,26)28-19-12-8-17(9-13-19)23-20(24)22-16-6-10-18(11-7-16)27-14-15-4-2-1-3-5-15/h1-13H,14H2,(H2,21,25,26)(H2,22,23,24)
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3.5n/an/an/an/an/an/an/an/a



Romanian Academy

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-12


Bioorg Med Chem 21: 1404-9 (2013)


Article DOI: 10.1016/j.bmc.2012.11.004
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50387146
PNG
(CHEMBL2047826)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1
Show InChI InChI=1S/C20H19N3O5S/c21-29(25,26)28-19-12-8-17(9-13-19)23-20(24)22-16-6-10-18(11-7-16)27-14-15-4-2-1-3-5-15/h1-13H,14H2,(H2,21,25,26)(H2,22,23,24)
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13n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay


Bioorg Med Chem Lett 22: 4681-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.083
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50387146
PNG
(CHEMBL2047826)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1
Show InChI InChI=1S/C20H19N3O5S/c21-29(25,26)28-19-12-8-17(9-13-19)23-20(24)22-16-6-10-18(11-7-16)27-14-15-4-2-1-3-5-15/h1-13H,14H2,(H2,21,25,26)(H2,22,23,24)
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28n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay


Bioorg Med Chem Lett 22: 4681-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.083
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50387146
PNG
(CHEMBL2047826)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1
Show InChI InChI=1S/C20H19N3O5S/c21-29(25,26)28-19-12-8-17(9-13-19)23-20(24)22-16-6-10-18(11-7-16)27-14-15-4-2-1-3-5-15/h1-13H,14H2,(H2,21,25,26)(H2,22,23,24)
PDB
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285n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay


Bioorg Med Chem Lett 22: 4681-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.083
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50387146
PNG
(CHEMBL2047826)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1
Show InChI InChI=1S/C20H19N3O5S/c21-29(25,26)28-19-12-8-17(9-13-19)23-20(24)22-16-6-10-18(11-7-16)27-14-15-4-2-1-3-5-15/h1-13H,14H2,(H2,21,25,26)(H2,22,23,24)
PDB
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NCI pathway
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6.64E+3n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay


Bioorg Med Chem Lett 22: 4681-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.083
More data for this
Ligand-Target Pair