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BDBM50163860 CHEMBL3797893::carbonic anhydrase (CA) inhibitors, benzenesulphonamide ligand, 16

SMILES: NS(=O)(=O)c1c(F)c(F)c(N2CCCCC2)c(F)c1F

InChI Key: InChIKey=VVFJHOCIYNHEFY-UHFFFAOYSA-N

Data: 11 Kd  5 Koff  5 Kon

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 21 hits for monomerid = 50163860   
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 7


(Homo sapiens (Human))
BDBM50163860
PNG
(CHEMBL3797893 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(N2CCCCC2)c(F)c1F
Show InChI InChI=1S/C11H12F4N2O2S/c12-6-8(14)11(20(16,18)19)9(15)7(13)10(6)17-4-2-1-3-5-17/h1-5H2,(H2,16,18,19)
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n/an/an/an/an/an/a 2.60E+6n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA7 assessed as association rate constant after 30 secs by surface plasmon resonance assay


J Med Chem 59: 2083-93 (2016)

More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50163860
PNG
(CHEMBL3797893 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(N2CCCCC2)c(F)c1F
Show InChI InChI=1S/C11H12F4N2O2S/c12-6-8(14)11(20(16,18)19)9(15)7(13)10(6)17-4-2-1-3-5-17/h1-5H2,(H2,16,18,19)
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n/an/an/a 10n/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA9 catalytic domain after 30 secs by surface plasmon resonance assay


J Med Chem 59: 2083-93 (2016)

More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50163860
PNG
(CHEMBL3797893 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(N2CCCCC2)c(F)c1F
Show InChI InChI=1S/C11H12F4N2O2S/c12-6-8(14)11(20(16,18)19)9(15)7(13)10(6)17-4-2-1-3-5-17/h1-5H2,(H2,16,18,19)
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n/an/an/an/an/an/a 8.80E+5n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA12 catalytic domain assessed as association rate constant after 30 secs by surface plasmon resonance assay


J Med Chem 59: 2083-93 (2016)

More data for this
Ligand-Target Pair
Carbonic anhydrase 13 (CA XIII)


(Homo sapiens (Human))
BDBM50163860
PNG
(CHEMBL3797893 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(N2CCCCC2)c(F)c1F
Show InChI InChI=1S/C11H12F4N2O2S/c12-6-8(14)11(20(16,18)19)9(15)7(13)10(6)17-4-2-1-3-5-17/h1-5H2,(H2,16,18,19)
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n/an/an/an/an/an/a 9.20E+5n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA13 assessed as association rate constant after 30 secs by surface plasmon resonance assay


J Med Chem 59: 2083-93 (2016)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50163860
PNG
(CHEMBL3797893 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(N2CCCCC2)c(F)c1F
Show InChI InChI=1S/C11H12F4N2O2S/c12-6-8(14)11(20(16,18)19)9(15)7(13)10(6)17-4-2-1-3-5-17/h1-5H2,(H2,16,18,19)
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n/an/an/an/an/an/a 1.40E+6n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA2 expressed in Escherichia coli assessed as association rate constant after 30 secs by surface plasmon resona...


J Med Chem 59: 2083-93 (2016)

More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50163860
PNG
(CHEMBL3797893 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(N2CCCCC2)c(F)c1F
Show InChI InChI=1S/C11H12F4N2O2S/c12-6-8(14)11(20(16,18)19)9(15)7(13)10(6)17-4-2-1-3-5-17/h1-5H2,(H2,16,18,19)
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n/an/an/a 20n/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA9 catalytic domain by fluorescence-based thermal shift assay


J Med Chem 59: 2083-93 (2016)

More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50163860
PNG
(CHEMBL3797893 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(N2CCCCC2)c(F)c1F
Show InChI InChI=1S/C11H12F4N2O2S/c12-6-8(14)11(20(16,18)19)9(15)7(13)10(6)17-4-2-1-3-5-17/h1-5H2,(H2,16,18,19)
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n/an/an/an/an/a 0.0710n/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA7 assessed as dissociation rate constant after 30 secs by surface plasmon resonance assay


J Med Chem 59: 2083-93 (2016)

More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50163860
PNG
(CHEMBL3797893 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(N2CCCCC2)c(F)c1F
Show InChI InChI=1S/C11H12F4N2O2S/c12-6-8(14)11(20(16,18)19)9(15)7(13)10(6)17-4-2-1-3-5-17/h1-5H2,(H2,16,18,19)
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n/an/an/an/an/a 0.0410n/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA12 catalytic domain assessed as dissociation rate constant after 30 secs by surface plasmon resonance assay


J Med Chem 59: 2083-93 (2016)

More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50163860
PNG
(CHEMBL3797893 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(N2CCCCC2)c(F)c1F
Show InChI InChI=1S/C11H12F4N2O2S/c12-6-8(14)11(20(16,18)19)9(15)7(13)10(6)17-4-2-1-3-5-17/h1-5H2,(H2,16,18,19)
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n/an/an/a 46n/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA12 catalytic domain after 30 secs by surface plasmon resonance assay


J Med Chem 59: 2083-93 (2016)

More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50163860
PNG
(CHEMBL3797893 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(N2CCCCC2)c(F)c1F
Show InChI InChI=1S/C11H12F4N2O2S/c12-6-8(14)11(20(16,18)19)9(15)7(13)10(6)17-4-2-1-3-5-17/h1-5H2,(H2,16,18,19)
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n/an/an/a 27n/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA7 after 30 secs by surface plasmon resonance assay


J Med Chem 59: 2083-93 (2016)

More data for this
Ligand-Target Pair
Carbonic anhydrase 13 (CA XIII)


(Homo sapiens (Human))
BDBM50163860
PNG
(CHEMBL3797893 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(N2CCCCC2)c(F)c1F
Show InChI InChI=1S/C11H12F4N2O2S/c12-6-8(14)11(20(16,18)19)9(15)7(13)10(6)17-4-2-1-3-5-17/h1-5H2,(H2,16,18,19)
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n/an/an/an/an/a 0.0110n/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA13 assessed as dissociation rate constant after 30 secs by surface plasmon resonance assay


J Med Chem 59: 2083-93 (2016)

More data for this
Ligand-Target Pair
Carbonic anhydrase 13 (CA XIII)


(Homo sapiens (Human))
BDBM50163860
PNG
(CHEMBL3797893 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(N2CCCCC2)c(F)c1F
Show InChI InChI=1S/C11H12F4N2O2S/c12-6-8(14)11(20(16,18)19)9(15)7(13)10(6)17-4-2-1-3-5-17/h1-5H2,(H2,16,18,19)
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n/an/an/a 11n/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA13 after 30 secs by surface plasmon resonance assay


J Med Chem 59: 2083-93 (2016)

More data for this
Ligand-Target Pair
Carbonic anhydrase 13 (CA XIII)


(Homo sapiens (Human))
BDBM50163860
PNG
(CHEMBL3797893 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(N2CCCCC2)c(F)c1F
Show InChI InChI=1S/C11H12F4N2O2S/c12-6-8(14)11(20(16,18)19)9(15)7(13)10(6)17-4-2-1-3-5-17/h1-5H2,(H2,16,18,19)
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n/an/an/a 4n/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA13 by fluorescence-based thermal shift assay


J Med Chem 59: 2083-93 (2016)

More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50163860
PNG
(CHEMBL3797893 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(N2CCCCC2)c(F)c1F
Show InChI InChI=1S/C11H12F4N2O2S/c12-6-8(14)11(20(16,18)19)9(15)7(13)10(6)17-4-2-1-3-5-17/h1-5H2,(H2,16,18,19)
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n/an/an/a 33n/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA12 catalytic domain by fluorescence-based thermal shift assay


J Med Chem 59: 2083-93 (2016)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50163860
PNG
(CHEMBL3797893 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(N2CCCCC2)c(F)c1F
Show InChI InChI=1S/C11H12F4N2O2S/c12-6-8(14)11(20(16,18)19)9(15)7(13)10(6)17-4-2-1-3-5-17/h1-5H2,(H2,16,18,19)
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n/an/an/a 0.0290n/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA1 expressed in Escherichia coli by fluorescence-based thermal shift assay


J Med Chem 59: 2083-93 (2016)

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


(Homo sapiens (Human))
BDBM50163860
PNG
(CHEMBL3797893 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(N2CCCCC2)c(F)c1F
Show InChI InChI=1S/C11H12F4N2O2S/c12-6-8(14)11(20(16,18)19)9(15)7(13)10(6)17-4-2-1-3-5-17/h1-5H2,(H2,16,18,19)
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n/an/an/an/an/a 0.00930n/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA2 expressed in Escherichia coli assessed as dissociation rate constant after 30 secs by surface plasmon reson...


J Med Chem 59: 2083-93 (2016)

More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50163860
PNG
(CHEMBL3797893 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(N2CCCCC2)c(F)c1F
Show InChI InChI=1S/C11H12F4N2O2S/c12-6-8(14)11(20(16,18)19)9(15)7(13)10(6)17-4-2-1-3-5-17/h1-5H2,(H2,16,18,19)
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n/an/an/a 5.90n/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA7 by fluorescence-based thermal shift assay


J Med Chem 59: 2083-93 (2016)

More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50163860
PNG
(CHEMBL3797893 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(N2CCCCC2)c(F)c1F
Show InChI InChI=1S/C11H12F4N2O2S/c12-6-8(14)11(20(16,18)19)9(15)7(13)10(6)17-4-2-1-3-5-17/h1-5H2,(H2,16,18,19)
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n/an/an/an/an/a 0.150n/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA9 catalytic domain assessed as dissociation rate constant after 30 secs by surface plasmon resonance assay


J Med Chem 59: 2083-93 (2016)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50163860
PNG
(CHEMBL3797893 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(N2CCCCC2)c(F)c1F
Show InChI InChI=1S/C11H12F4N2O2S/c12-6-8(14)11(20(16,18)19)9(15)7(13)10(6)17-4-2-1-3-5-17/h1-5H2,(H2,16,18,19)
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n/an/an/a 6.80n/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA2 expressed in Escherichia coli after 30 secs by surface plasmon resonance assay


J Med Chem 59: 2083-93 (2016)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50163860
PNG
(CHEMBL3797893 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(N2CCCCC2)c(F)c1F
Show InChI InChI=1S/C11H12F4N2O2S/c12-6-8(14)11(20(16,18)19)9(15)7(13)10(6)17-4-2-1-3-5-17/h1-5H2,(H2,16,18,19)
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n/an/an/a 4.5n/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA2 expressed in Escherichia coli by fluorescence-based thermal shift assay


J Med Chem 59: 2083-93 (2016)

More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50163860
PNG
(CHEMBL3797893 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(N2CCCCC2)c(F)c1F
Show InChI InChI=1S/C11H12F4N2O2S/c12-6-8(14)11(20(16,18)19)9(15)7(13)10(6)17-4-2-1-3-5-17/h1-5H2,(H2,16,18,19)
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n/an/an/an/an/an/a 1.50E+7n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA9 catalytic domain assessed as association rate constant after 30 secs by surface plasmon resonance assay


J Med Chem 59: 2083-93 (2016)

More data for this
Ligand-Target Pair