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BDBM50146756 4-(3-Pentafluorophenyl-ureido)-benzenesulfonamide::CHEMBL316779

SMILES: NS(=O)(=O)c1ccc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1

InChI Key: InChIKey=IOSBUNBTXXXMFG-UHFFFAOYSA-N

Data: 14 KI

PDB links: 1 PDB ID matches 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 14 hits for monomerid = 50146756   
Target
(Institution)
LigandTarget
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 (mtCA 1)


(Mycobacterium tuberculosis)
BDBM50146756
PNG
(4-(3-Pentafluorophenyl-ureido)-benzenesulfonamide ...)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1
Show InChI InChI=1S/C13H8F5N3O3S/c14-7-8(15)10(17)12(11(18)9(7)16)21-13(22)20-5-1-3-6(4-2-5)25(19,23)24/h1-4H,(H2,19,23,24)(H2,20,21,22)
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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 Rv1284 preincubated for 15 mins by stopped-flow CO2 hydrase assay


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

More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM50146756
PNG
(4-(3-Pentafluorophenyl-ureido)-benzenesulfonamide ...)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1
Show InChI InChI=1S/C13H8F5N3O3S/c14-7-8(15)10(17)12(11(18)9(7)16)21-13(22)20-5-1-3-6(4-2-5)25(19,23)24/h1-4H,(H2,19,23,24)(H2,20,21,22)
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5.10n/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)

More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM50146756
PNG
(4-(3-Pentafluorophenyl-ureido)-benzenesulfonamide ...)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1
Show InChI InChI=1S/C13H8F5N3O3S/c14-7-8(15)10(17)12(11(18)9(7)16)21-13(22)20-5-1-3-6(4-2-5)25(19,23)24/h1-4H,(H2,19,23,24)(H2,20,21,22)
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5.10n/an/an/an/an/an/an/an/a



University of Florida College of Medicine, Department of Biochemistry and Molecular Biology, Gainesville, FL, USA.

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)

More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50146756
PNG
(4-(3-Pentafluorophenyl-ureido)-benzenesulfonamide ...)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1
Show InChI InChI=1S/C13H8F5N3O3S/c14-7-8(15)10(17)12(11(18)9(7)16)21-13(22)20-5-1-3-6(4-2-5)25(19,23)24/h1-4H,(H2,19,23,24)(H2,20,21,22)
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5.40n/an/an/an/an/an/an/an/a



University of Florida College of Medicine, Department of Biochemistry and Molecular Biology, Gainesville, FL, USA.

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)

More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50146756
PNG
(4-(3-Pentafluorophenyl-ureido)-benzenesulfonamide ...)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1
Show InChI InChI=1S/C13H8F5N3O3S/c14-7-8(15)10(17)12(11(18)9(7)16)21-13(22)20-5-1-3-6(4-2-5)25(19,23)24/h1-4H,(H2,19,23,24)(H2,20,21,22)
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5.40n/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)

More data for this
Ligand-Target Pair
PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)


(Mycobacterium tuberculosis)
BDBM50146756
PNG
(4-(3-Pentafluorophenyl-ureido)-benzenesulfonamide ...)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1
Show InChI InChI=1S/C13H8F5N3O3S/c14-7-8(15)10(17)12(11(18)9(7)16)21-13(22)20-5-1-3-6(4-2-5)25(19,23)24/h1-4H,(H2,19,23,24)(H2,20,21,22)
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6.40n/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)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50146756
PNG
(4-(3-Pentafluorophenyl-ureido)-benzenesulfonamide ...)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1
Show InChI InChI=1S/C13H8F5N3O3S/c14-7-8(15)10(17)12(11(18)9(7)16)21-13(22)20-5-1-3-6(4-2-5)25(19,23)24/h1-4H,(H2,19,23,24)(H2,20,21,22)
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8n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human carbonic anhydrase II (hCAII)


J Med Chem 47: 2796-804 (2004)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic Anhydrase IV


(Bos taurus (bovine))
BDBM50146756
PNG
(4-(3-Pentafluorophenyl-ureido)-benzenesulfonamide ...)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1
Show InChI InChI=1S/C13H8F5N3O3S/c14-7-8(15)10(17)12(11(18)9(7)16)21-13(22)20-5-1-3-6(4-2-5)25(19,23)24/h1-4H,(H2,19,23,24)(H2,20,21,22)
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21n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against bovine carbonic anhydrase IV (CAIV)


J Med Chem 47: 2796-804 (2004)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50146756
PNG
(4-(3-Pentafluorophenyl-ureido)-benzenesulfonamide ...)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1
Show InChI InChI=1S/C13H8F5N3O3S/c14-7-8(15)10(17)12(11(18)9(7)16)21-13(22)20-5-1-3-6(4-2-5)25(19,23)24/h1-4H,(H2,19,23,24)(H2,20,21,22)
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50n/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)

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


(Homo sapiens (human))
BDBM50146756
PNG
(4-(3-Pentafluorophenyl-ureido)-benzenesulfonamide ...)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1
Show InChI InChI=1S/C13H8F5N3O3S/c14-7-8(15)10(17)12(11(18)9(7)16)21-13(22)20-5-1-3-6(4-2-5)25(19,23)24/h1-4H,(H2,19,23,24)(H2,20,21,22)
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50n/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)

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


(Homo sapiens (human))
BDBM50146756
PNG
(4-(3-Pentafluorophenyl-ureido)-benzenesulfonamide ...)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1
Show InChI InChI=1S/C13H8F5N3O3S/c14-7-8(15)10(17)12(11(18)9(7)16)21-13(22)20-5-1-3-6(4-2-5)25(19,23)24/h1-4H,(H2,19,23,24)(H2,20,21,22)
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50n/an/an/an/an/an/an/an/a



University of Florida College of Medicine, Department of Biochemistry and Molecular Biology, Gainesville, FL, USA.

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)

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


(Homo sapiens (human))
BDBM50146756
PNG
(4-(3-Pentafluorophenyl-ureido)-benzenesulfonamide ...)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1
Show InChI InChI=1S/C13H8F5N3O3S/c14-7-8(15)10(17)12(11(18)9(7)16)21-13(22)20-5-1-3-6(4-2-5)25(19,23)24/h1-4H,(H2,19,23,24)(H2,20,21,22)
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950n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human carbonic anhydrase I (hCAI)


J Med Chem 47: 2796-804 (2004)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50146756
PNG
(4-(3-Pentafluorophenyl-ureido)-benzenesulfonamide ...)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1
Show InChI InChI=1S/C13H8F5N3O3S/c14-7-8(15)10(17)12(11(18)9(7)16)21-13(22)20-5-1-3-6(4-2-5)25(19,23)24/h1-4H,(H2,19,23,24)(H2,20,21,22)
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2.40E+3n/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)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50146756
PNG
(4-(3-Pentafluorophenyl-ureido)-benzenesulfonamide ...)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1
Show InChI InChI=1S/C13H8F5N3O3S/c14-7-8(15)10(17)12(11(18)9(7)16)21-13(22)20-5-1-3-6(4-2-5)25(19,23)24/h1-4H,(H2,19,23,24)(H2,20,21,22)
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2.40E+3n/an/an/an/an/an/an/an/a



University of Florida College of Medicine, Department of Biochemistry and Molecular Biology, Gainesville, FL, USA.

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)

More data for this
Ligand-Target Pair