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BDBM50334349 4-(3-(3-nitrophenyl)ureido)benzenesulfonamide::4-{[(3'-Nitrophenyl)carbamoyl]amino}benzenesulfonamide::4-{[(3-nitrophenyl)carbamoyl]amino}benzenesulfonamide::CA IX inhibitor, (C)1::CHEMBL1614844

SMILES: NS(=O)(=O)c1ccc(NC(=O)Nc2cccc(c2)[N+]([O-])=O)cc1

InChI Key: InChIKey=MTGVDZIMBQRGPD-UHFFFAOYSA-N

Data: 12 KI

PDB links: 2 PDB IDs match this monomer.

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 = 50334349   
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 9


(Homo sapiens (Human))
BDBM50334349
PNG
(4-(3-(3-nitrophenyl)ureido)benzenesulfonamide | 4-...)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)Nc2cccc(c2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C13H12N4O5S/c14-23(21,22)12-6-4-9(5-7-12)15-13(18)16-10-2-1-3-11(8-10)17(19)20/h1-8H,(H2,14,21,22)(H2,15,16,18)
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0.900n/an/an/an/an/an/an/an/a



Universita` degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of tumor-associated human carbonic anhydrase 9 preincubated for 15 min by CO2 hydration assay


J Med Chem 54: 1896-902 (2011)


Article DOI: 10.1021/jm101541x
BindingDB Entry DOI: 10.7270/Q2CC110M
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50334349
PNG
(4-(3-(3-nitrophenyl)ureido)benzenesulfonamide | 4-...)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)Nc2cccc(c2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C13H12N4O5S/c14-23(21,22)12-6-4-9(5-7-12)15-13(18)16-10-2-1-3-11(8-10)17(19)20/h1-8H,(H2,14,21,22)(H2,15,16,18)
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0.900n/an/an/an/an/an/an/an/a



University of Florida College of Medicine

Curated by ChEMBL


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


Bioorg Med Chem 24: 976-81 (2016)


Article DOI: 10.1016/j.bmc.2016.01.019
BindingDB Entry DOI: 10.7270/Q2445P9F
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50334349
PNG
(4-(3-(3-nitrophenyl)ureido)benzenesulfonamide | 4-...)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)Nc2cccc(c2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C13H12N4O5S/c14-23(21,22)12-6-4-9(5-7-12)15-13(18)16-10-2-1-3-11(8-10)17(19)20/h1-8H,(H2,14,21,22)(H2,15,16,18)
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0.900n/an/an/an/an/an/an/an/a



BC Cancer Agency



Assay Description
The inhibition constants (Ki) of FEC to four human CA isoenzymes I, II, IX and XII were determined by CA catalyzed CO2 hydration assays following pre...


J Enzyme Inhib Med Chem 29: 249-55 (2014)


Article DOI: 10.3109/14756366.2013.773994
BindingDB Entry DOI: 10.7270/Q2VM4B6X
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50334349
PNG
(4-(3-(3-nitrophenyl)ureido)benzenesulfonamide | 4-...)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)Nc2cccc(c2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C13H12N4O5S/c14-23(21,22)12-6-4-9(5-7-12)15-13(18)16-10-2-1-3-11(8-10)17(19)20/h1-8H,(H2,14,21,22)(H2,15,16,18)
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5.70n/an/an/an/an/an/an/an/a



University of Florida College of Medicine

Curated by ChEMBL


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


Bioorg Med Chem 24: 976-81 (2016)


Article DOI: 10.1016/j.bmc.2016.01.019
BindingDB Entry DOI: 10.7270/Q2445P9F
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50334349
PNG
(4-(3-(3-nitrophenyl)ureido)benzenesulfonamide | 4-...)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)Nc2cccc(c2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C13H12N4O5S/c14-23(21,22)12-6-4-9(5-7-12)15-13(18)16-10-2-1-3-11(8-10)17(19)20/h1-8H,(H2,14,21,22)(H2,15,16,18)
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5.70n/an/an/an/an/an/an/an/a



Universita` degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of tumor-associated human carbonic anhydrase 12 preincubated for 15 min by CO2 hydration assay


J Med Chem 54: 1896-902 (2011)


Article DOI: 10.1021/jm101541x
BindingDB Entry DOI: 10.7270/Q2CC110M
More data for this
Ligand-Target Pair
PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)


(Mycobacterium tuberculosis)
BDBM50334349
PNG
(4-(3-(3-nitrophenyl)ureido)benzenesulfonamide | 4-...)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)Nc2cccc(c2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C13H12N4O5S/c14-23(21,22)12-6-4-9(5-7-12)15-13(18)16-10-2-1-3-11(8-10)17(19)20/h1-8H,(H2,14,21,22)(H2,15,16,18)
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UniProtKB/TrEMBL

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6.5n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv3273 preincubated for 15 mins by stopped-flow CO2 hydrase assay


Bioorg Med Chem Lett 21: 102-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.064
BindingDB Entry DOI: 10.7270/Q2WS8TH9
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50334349
PNG
(4-(3-(3-nitrophenyl)ureido)benzenesulfonamide | 4-...)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)Nc2cccc(c2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C13H12N4O5S/c14-23(21,22)12-6-4-9(5-7-12)15-13(18)16-10-2-1-3-11(8-10)17(19)20/h1-8H,(H2,14,21,22)(H2,15,16,18)
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15n/an/an/an/an/an/an/an/a



University of Florida College of Medicine

Curated by ChEMBL


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


Bioorg Med Chem 24: 976-81 (2016)


Article DOI: 10.1016/j.bmc.2016.01.019
BindingDB Entry DOI: 10.7270/Q2445P9F
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50334349
PNG
(4-(3-(3-nitrophenyl)ureido)benzenesulfonamide | 4-...)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)Nc2cccc(c2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C13H12N4O5S/c14-23(21,22)12-6-4-9(5-7-12)15-13(18)16-10-2-1-3-11(8-10)17(19)20/h1-8H,(H2,14,21,22)(H2,15,16,18)
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15n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


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


Bioorg Med Chem Lett 21: 102-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.064
BindingDB Entry DOI: 10.7270/Q2WS8TH9
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50334349
PNG
(4-(3-(3-nitrophenyl)ureido)benzenesulfonamide | 4-...)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)Nc2cccc(c2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C13H12N4O5S/c14-23(21,22)12-6-4-9(5-7-12)15-13(18)16-10-2-1-3-11(8-10)17(19)20/h1-8H,(H2,14,21,22)(H2,15,16,18)
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15n/an/an/an/an/an/an/an/a



Universita` degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human cytosolic carbonic anhydrase 2 preincubated for 15 min by CO2 hydration assay


J Med Chem 54: 1896-902 (2011)


Article DOI: 10.1021/jm101541x
BindingDB Entry DOI: 10.7270/Q2CC110M
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50334349
PNG
(4-(3-(3-nitrophenyl)ureido)benzenesulfonamide | 4-...)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)Nc2cccc(c2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C13H12N4O5S/c14-23(21,22)12-6-4-9(5-7-12)15-13(18)16-10-2-1-3-11(8-10)17(19)20/h1-8H,(H2,14,21,22)(H2,15,16,18)
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23n/an/an/an/an/an/an/an/a



Universita` degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human cytosolic carbonic anhydrase 1 preincubated for 15 min by CO2 hydration assay


J Med Chem 54: 1896-902 (2011)


Article DOI: 10.1021/jm101541x
BindingDB Entry DOI: 10.7270/Q2CC110M
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50334349
PNG
(4-(3-(3-nitrophenyl)ureido)benzenesulfonamide | 4-...)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)Nc2cccc(c2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C13H12N4O5S/c14-23(21,22)12-6-4-9(5-7-12)15-13(18)16-10-2-1-3-11(8-10)17(19)20/h1-8H,(H2,14,21,22)(H2,15,16,18)
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23n/an/an/an/an/an/an/an/a



University of Florida College of Medicine

Curated by ChEMBL


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


Bioorg Med Chem 24: 976-81 (2016)


Article DOI: 10.1016/j.bmc.2016.01.019
BindingDB Entry DOI: 10.7270/Q2445P9F
More data for this
Ligand-Target Pair
Carbonic Anhydrase (mtCA 1)


(Mycobacterium tuberculosis)
BDBM50334349
PNG
(4-(3-(3-nitrophenyl)ureido)benzenesulfonamide | 4-...)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)Nc2cccc(c2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C13H12N4O5S/c14-23(21,22)12-6-4-9(5-7-12)15-13(18)16-10-2-1-3-11(8-10)17(19)20/h1-8H,(H2,14,21,22)(H2,15,16,18)
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67n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv1284 preincubated for 15 mins by stopped-flow CO2 hydrase assay


Bioorg Med Chem Lett 21: 102-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.064
BindingDB Entry DOI: 10.7270/Q2WS8TH9
More data for this
Ligand-Target Pair