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BDBM50387115 CHEMBL2047797

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

InChI Key: InChIKey=TUFKJBLZVGPEAA-UHFFFAOYSA-N

Data: 12 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 12 hits for monomerid = 50387115   
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))
BDBM50387115
PNG
(CHEMBL2047797)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(F)cc2)cc1
Show InChI InChI=1S/C13H12FN3O4S/c14-9-1-3-10(4-2-9)16-13(18)17-11-5-7-12(8-6-11)21-22(15,19)20/h1-8H,(H2,15,19,20)(H2,16,17,18)
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1.20n/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))
BDBM50387115
PNG
(CHEMBL2047797)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(F)cc2)cc1
Show InChI InChI=1S/C13H12FN3O4S/c14-9-1-3-10(4-2-9)16-13(18)17-11-5-7-12(8-6-11)21-22(15,19)20/h1-8H,(H2,15,19,20)(H2,16,17,18)
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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
BindingDB Entry DOI: 10.7270/Q2XW4M4Q
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50387115
PNG
(CHEMBL2047797)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(F)cc2)cc1
Show InChI InChI=1S/C13H12FN3O4S/c14-9-1-3-10(4-2-9)16-13(18)17-11-5-7-12(8-6-11)21-22(15,19)20/h1-8H,(H2,15,19,20)(H2,16,17,18)
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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-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))
BDBM50387115
PNG
(CHEMBL2047797)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(F)cc2)cc1
Show InChI InChI=1S/C13H12FN3O4S/c14-9-1-3-10(4-2-9)16-13(18)17-11-5-7-12(8-6-11)21-22(15,19)20/h1-8H,(H2,15,19,20)(H2,16,17,18)
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3.70n/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))
BDBM50387115
PNG
(CHEMBL2047797)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(F)cc2)cc1
Show InChI InChI=1S/C13H12FN3O4S/c14-9-1-3-10(4-2-9)16-13(18)17-11-5-7-12(8-6-11)21-22(15,19)20/h1-8H,(H2,15,19,20)(H2,16,17,18)
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9n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant transmembrane CA12 preincubated for 15 mins by stopped-flow CO2 hydration method


J Med Chem 55: 5591-600 (2012)


Article DOI: 10.1021/jm300529u
BindingDB Entry DOI: 10.7270/Q23R0TZM
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50387115
PNG
(CHEMBL2047797)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(F)cc2)cc1
Show InChI InChI=1S/C13H12FN3O4S/c14-9-1-3-10(4-2-9)16-13(18)17-11-5-7-12(8-6-11)21-22(15,19)20/h1-8H,(H2,15,19,20)(H2,16,17,18)
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9n/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))
BDBM50387115
PNG
(CHEMBL2047797)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(F)cc2)cc1
Show InChI InChI=1S/C13H12FN3O4S/c14-9-1-3-10(4-2-9)16-13(18)17-11-5-7-12(8-6-11)21-22(15,19)20/h1-8H,(H2,15,19,20)(H2,16,17,18)
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13n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant transmembrane CA9 preincubated for 15 mins by stopped-flow CO2 hydration method


J Med Chem 55: 5591-600 (2012)


Article DOI: 10.1021/jm300529u
BindingDB Entry DOI: 10.7270/Q23R0TZM
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50387115
PNG
(CHEMBL2047797)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(F)cc2)cc1
Show InChI InChI=1S/C13H12FN3O4S/c14-9-1-3-10(4-2-9)16-13(18)17-11-5-7-12(8-6-11)21-22(15,19)20/h1-8H,(H2,15,19,20)(H2,16,17,18)
PDB
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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 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
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50387115
PNG
(CHEMBL2047797)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(F)cc2)cc1
Show InChI InChI=1S/C13H12FN3O4S/c14-9-1-3-10(4-2-9)16-13(18)17-11-5-7-12(8-6-11)21-22(15,19)20/h1-8H,(H2,15,19,20)(H2,16,17,18)
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287n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cytosolic CA2 preincubated for 15 mins by stopped-flow CO2 hydration method


J Med Chem 55: 5591-600 (2012)


Article DOI: 10.1021/jm300529u
BindingDB Entry DOI: 10.7270/Q23R0TZM
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50387115
PNG
(CHEMBL2047797)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(F)cc2)cc1
Show InChI InChI=1S/C13H12FN3O4S/c14-9-1-3-10(4-2-9)16-13(18)17-11-5-7-12(8-6-11)21-22(15,19)20/h1-8H,(H2,15,19,20)(H2,16,17,18)
PDB
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287n/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))
BDBM50387115
PNG
(CHEMBL2047797)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(F)cc2)cc1
Show InChI InChI=1S/C13H12FN3O4S/c14-9-1-3-10(4-2-9)16-13(18)17-11-5-7-12(8-6-11)21-22(15,19)20/h1-8H,(H2,15,19,20)(H2,16,17,18)
PDB
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2.80E+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
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50387115
PNG
(CHEMBL2047797)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(F)cc2)cc1
Show InChI InChI=1S/C13H12FN3O4S/c14-9-1-3-10(4-2-9)16-13(18)17-11-5-7-12(8-6-11)21-22(15,19)20/h1-8H,(H2,15,19,20)(H2,16,17,18)
PDB
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2.80E+3n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cytosolic CA1 preincubated for 15 mins by stopped-flow CO2 hydration method


J Med Chem 55: 5591-600 (2012)


Article DOI: 10.1021/jm300529u
BindingDB Entry DOI: 10.7270/Q23R0TZM
More data for this
Ligand-Target Pair