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BDBM50387114 CHEMBL2047796

SMILES: NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccccc2)cc1

InChI Key: InChIKey=XBROHMNXVHEVJW-UHFFFAOYSA-N

Data: 9 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 9 hits for monomerid = 50387114   
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))
BDBM50387114
PNG
(CHEMBL2047796)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccccc2)cc1
Show InChI InChI=1S/C13H13N3O4S/c14-21(18,19)20-12-8-6-11(7-9-12)16-13(17)15-10-4-2-1-3-5-10/h1-9H,(H2,14,18,19)(H2,15,16,17)
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1.10n/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
BindingDB Entry DOI: 10.7270/Q2XW4M4Q
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50387114
PNG
(CHEMBL2047796)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccccc2)cc1
Show InChI InChI=1S/C13H13N3O4S/c14-21(18,19)20-12-8-6-11(7-9-12)16-13(17)15-10-4-2-1-3-5-10/h1-9H,(H2,14,18,19)(H2,15,16,17)
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2n/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
BindingDB Entry DOI: 10.7270/Q2XW4M4Q
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50387114
PNG
(CHEMBL2047796)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccccc2)cc1
Show InChI InChI=1S/C13H13N3O4S/c14-21(18,19)20-12-8-6-11(7-9-12)16-13(17)15-10-4-2-1-3-5-10/h1-9H,(H2,14,18,19)(H2,15,16,17)
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3.40n/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
BindingDB Entry DOI: 10.7270/Q2XW4M4Q
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50387114
PNG
(CHEMBL2047796)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccccc2)cc1
Show InChI InChI=1S/C13H13N3O4S/c14-21(18,19)20-12-8-6-11(7-9-12)16-13(17)15-10-4-2-1-3-5-10/h1-9H,(H2,14,18,19)(H2,15,16,17)
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3.60n/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
BindingDB Entry DOI: 10.7270/Q2XW4M4Q
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50387114
PNG
(CHEMBL2047796)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccccc2)cc1
Show InChI InChI=1S/C13H13N3O4S/c14-21(18,19)20-12-8-6-11(7-9-12)16-13(17)15-10-4-2-1-3-5-10/h1-9H,(H2,14,18,19)(H2,15,16,17)
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10n/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
BindingDB Entry DOI: 10.7270/Q20866C2
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50387114
PNG
(CHEMBL2047796)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccccc2)cc1
Show InChI InChI=1S/C13H13N3O4S/c14-21(18,19)20-12-8-6-11(7-9-12)16-13(17)15-10-4-2-1-3-5-10/h1-9H,(H2,14,18,19)(H2,15,16,17)
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16n/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
BindingDB Entry DOI: 10.7270/Q20866C2
More data for this
Ligand-Target Pair
beta-Carbonic Anhydrase


(Candida albicans (Yeast))
BDBM50387114
PNG
(CHEMBL2047796)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccccc2)cc1
Show InChI InChI=1S/C13H13N3O4S/c14-21(18,19)20-12-8-6-11(7-9-12)16-13(17)15-10-4-2-1-3-5-10/h1-9H,(H2,14,18,19)(H2,15,16,17)
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141n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length Candida albicans NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase...


Bioorg Med Chem Lett 23: 2647-52 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.092
BindingDB Entry DOI: 10.7270/Q28S4R9P
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50387114
PNG
(CHEMBL2047796)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccccc2)cc1
Show InChI InChI=1S/C13H13N3O4S/c14-21(18,19)20-12-8-6-11(7-9-12)16-13(17)15-10-4-2-1-3-5-10/h1-9H,(H2,14,18,19)(H2,15,16,17)
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393n/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
BindingDB Entry DOI: 10.7270/Q20866C2
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50387114
PNG
(CHEMBL2047796)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccccc2)cc1
Show InChI InChI=1S/C13H13N3O4S/c14-21(18,19)20-12-8-6-11(7-9-12)16-13(17)15-10-4-2-1-3-5-10/h1-9H,(H2,14,18,19)(H2,15,16,17)
PDB
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3.24E+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
BindingDB Entry DOI: 10.7270/Q20866C2
More data for this
Ligand-Target Pair