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BDBM50429922 CHEMBL2333418::carbonic anhydrase (CA) inhibitors, benzenesulphonamide ligand, 11

SMILES: CCCSc1c(F)c(F)c(c(F)c1F)S(N)(=O)=O

InChI Key: InChIKey=LKPIFWBRFVJTMY-UHFFFAOYSA-N

Data: 14 Kd  3 Koff  3 Kon

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 20 hits for monomerid = 50429922   
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))
BDBM50429922
PNG
(CHEMBL2333418 | carbonic anhydrase (CA) inhibitors...)
Show SMILES CCCSc1c(F)c(F)c(c(F)c1F)S(N)(=O)=O
Show InChI InChI=1S/C9H9F4NO2S2/c1-2-3-17-8-4(10)6(12)9(18(14,15)16)7(13)5(8)11/h2-3H2,1H3,(H2,14,15,16)
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n/an/an/an/an/an/a 5.20E+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)


Article DOI: 10.1021/acs.jmedchem.5b01723
BindingDB Entry DOI: 10.7270/Q2571DWK
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50429922
PNG
(CHEMBL2333418 | carbonic anhydrase (CA) inhibitors...)
Show SMILES CCCSc1c(F)c(F)c(c(F)c1F)S(N)(=O)=O
Show InChI InChI=1S/C9H9F4NO2S2/c1-2-3-17-8-4(10)6(12)9(18(14,15)16)7(13)5(8)11/h2-3H2,1H3,(H2,14,15,16)
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n/an/an/a 2n/an/an/a7.0n/a



Vilnius University Institute of Biotechnology

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA2 at 37 degC and pH 7.0 by thermal shift assay


Bioorg Med Chem 21: 2093-106 (2013)


Article DOI: 10.1016/j.bmc.2013.01.008
BindingDB Entry DOI: 10.7270/Q2PV6MQK
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50429922
PNG
(CHEMBL2333418 | carbonic anhydrase (CA) inhibitors...)
Show SMILES CCCSc1c(F)c(F)c(c(F)c1F)S(N)(=O)=O
Show InChI InChI=1S/C9H9F4NO2S2/c1-2-3-17-8-4(10)6(12)9(18(14,15)16)7(13)5(8)11/h2-3H2,1H3,(H2,14,15,16)
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n/an/an/an/an/an/a 1.30E+6n/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)


Article DOI: 10.1021/acs.jmedchem.5b01723
BindingDB Entry DOI: 10.7270/Q2571DWK
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50429922
PNG
(CHEMBL2333418 | carbonic anhydrase (CA) inhibitors...)
Show SMILES CCCSc1c(F)c(F)c(c(F)c1F)S(N)(=O)=O
Show InChI InChI=1S/C9H9F4NO2S2/c1-2-3-17-8-4(10)6(12)9(18(14,15)16)7(13)5(8)11/h2-3H2,1H3,(H2,14,15,16)
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n/an/an/an/an/a 0.0250n/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)


Article DOI: 10.1021/acs.jmedchem.5b01723
BindingDB Entry DOI: 10.7270/Q2571DWK
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50429922
PNG
(CHEMBL2333418 | carbonic anhydrase (CA) inhibitors...)
Show SMILES CCCSc1c(F)c(F)c(c(F)c1F)S(N)(=O)=O
Show InChI InChI=1S/C9H9F4NO2S2/c1-2-3-17-8-4(10)6(12)9(18(14,15)16)7(13)5(8)11/h2-3H2,1H3,(H2,14,15,16)
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n/an/an/a 19n/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)


Article DOI: 10.1021/acs.jmedchem.5b01723
BindingDB Entry DOI: 10.7270/Q2571DWK
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50429922
PNG
(CHEMBL2333418 | carbonic anhydrase (CA) inhibitors...)
Show SMILES CCCSc1c(F)c(F)c(c(F)c1F)S(N)(=O)=O
Show InChI InChI=1S/C9H9F4NO2S2/c1-2-3-17-8-4(10)6(12)9(18(14,15)16)7(13)5(8)11/h2-3H2,1H3,(H2,14,15,16)
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n/an/an/a 6.5n/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)


Article DOI: 10.1021/acs.jmedchem.5b01723
BindingDB Entry DOI: 10.7270/Q2571DWK
More data for this
Ligand-Target Pair
Carbonic anhydrase 13 (CA XIII)


(Homo sapiens (Human))
BDBM50429922
PNG
(CHEMBL2333418 | carbonic anhydrase (CA) inhibitors...)
Show SMILES CCCSc1c(F)c(F)c(c(F)c1F)S(N)(=O)=O
Show InChI InChI=1S/C9H9F4NO2S2/c1-2-3-17-8-4(10)6(12)9(18(14,15)16)7(13)5(8)11/h2-3H2,1H3,(H2,14,15,16)
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n/an/an/a 0.530n/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)


Article DOI: 10.1021/acs.jmedchem.5b01723
BindingDB Entry DOI: 10.7270/Q2571DWK
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50429922
PNG
(CHEMBL2333418 | carbonic anhydrase (CA) inhibitors...)
Show SMILES CCCSc1c(F)c(F)c(c(F)c1F)S(N)(=O)=O
Show InChI InChI=1S/C9H9F4NO2S2/c1-2-3-17-8-4(10)6(12)9(18(14,15)16)7(13)5(8)11/h2-3H2,1H3,(H2,14,15,16)
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n/an/an/a 14n/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)


Article DOI: 10.1021/acs.jmedchem.5b01723
BindingDB Entry DOI: 10.7270/Q2571DWK
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50429922
PNG
(CHEMBL2333418 | carbonic anhydrase (CA) inhibitors...)
Show SMILES CCCSc1c(F)c(F)c(c(F)c1F)S(N)(=O)=O
Show InChI InChI=1S/C9H9F4NO2S2/c1-2-3-17-8-4(10)6(12)9(18(14,15)16)7(13)5(8)11/h2-3H2,1H3,(H2,14,15,16)
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n/an/an/a 0.0330n/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)


Article DOI: 10.1021/acs.jmedchem.5b01723
BindingDB Entry DOI: 10.7270/Q2571DWK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50429922
PNG
(CHEMBL2333418 | carbonic anhydrase (CA) inhibitors...)
Show SMILES CCCSc1c(F)c(F)c(c(F)c1F)S(N)(=O)=O
Show InChI InChI=1S/C9H9F4NO2S2/c1-2-3-17-8-4(10)6(12)9(18(14,15)16)7(13)5(8)11/h2-3H2,1H3,(H2,14,15,16)
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n/an/an/a 0.330n/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)


Article DOI: 10.1021/acs.jmedchem.5b01723
BindingDB Entry DOI: 10.7270/Q2571DWK
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50429922
PNG
(CHEMBL2333418 | carbonic anhydrase (CA) inhibitors...)
Show SMILES CCCSc1c(F)c(F)c(c(F)c1F)S(N)(=O)=O
Show InChI InChI=1S/C9H9F4NO2S2/c1-2-3-17-8-4(10)6(12)9(18(14,15)16)7(13)5(8)11/h2-3H2,1H3,(H2,14,15,16)
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n/an/an/an/an/a 0.110n/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)


Article DOI: 10.1021/acs.jmedchem.5b01723
BindingDB Entry DOI: 10.7270/Q2571DWK
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50429922
PNG
(CHEMBL2333418 | carbonic anhydrase (CA) inhibitors...)
Show SMILES CCCSc1c(F)c(F)c(c(F)c1F)S(N)(=O)=O
Show InChI InChI=1S/C9H9F4NO2S2/c1-2-3-17-8-4(10)6(12)9(18(14,15)16)7(13)5(8)11/h2-3H2,1H3,(H2,14,15,16)
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n/an/an/a 0.910n/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)


Article DOI: 10.1021/acs.jmedchem.5b01723
BindingDB Entry DOI: 10.7270/Q2571DWK
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50429922
PNG
(CHEMBL2333418 | carbonic anhydrase (CA) inhibitors...)
Show SMILES CCCSc1c(F)c(F)c(c(F)c1F)S(N)(=O)=O
Show InChI InChI=1S/C9H9F4NO2S2/c1-2-3-17-8-4(10)6(12)9(18(14,15)16)7(13)5(8)11/h2-3H2,1H3,(H2,14,15,16)
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n/an/an/an/an/a 0.0330n/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)


Article DOI: 10.1021/acs.jmedchem.5b01723
BindingDB Entry DOI: 10.7270/Q2571DWK
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50429922
PNG
(CHEMBL2333418 | carbonic anhydrase (CA) inhibitors...)
Show SMILES CCCSc1c(F)c(F)c(c(F)c1F)S(N)(=O)=O
Show InChI InChI=1S/C9H9F4NO2S2/c1-2-3-17-8-4(10)6(12)9(18(14,15)16)7(13)5(8)11/h2-3H2,1H3,(H2,14,15,16)
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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 CA9 catalytic domain after 30 secs by surface plasmon resonance assay


J Med Chem 59: 2083-93 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01723
BindingDB Entry DOI: 10.7270/Q2571DWK
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50429922
PNG
(CHEMBL2333418 | carbonic anhydrase (CA) inhibitors...)
Show SMILES CCCSc1c(F)c(F)c(c(F)c1F)S(N)(=O)=O
Show InChI InChI=1S/C9H9F4NO2S2/c1-2-3-17-8-4(10)6(12)9(18(14,15)16)7(13)5(8)11/h2-3H2,1H3,(H2,14,15,16)
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n/an/an/a 1.70n/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)


Article DOI: 10.1021/acs.jmedchem.5b01723
BindingDB Entry DOI: 10.7270/Q2571DWK
More data for this
Ligand-Target Pair
Carbonic anhydrase 13 (CA XIII)


(Homo sapiens (Human))
BDBM50429922
PNG
(CHEMBL2333418 | carbonic anhydrase (CA) inhibitors...)
Show SMILES CCCSc1c(F)c(F)c(c(F)c1F)S(N)(=O)=O
Show InChI InChI=1S/C9H9F4NO2S2/c1-2-3-17-8-4(10)6(12)9(18(14,15)16)7(13)5(8)11/h2-3H2,1H3,(H2,14,15,16)
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n/an/an/a 1.70n/an/an/a7.0n/a



Vilnius University Institute of Biotechnology

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA13 at 37 degC and pH 7.0 by thermal shift assay


Bioorg Med Chem 21: 2093-106 (2013)


Article DOI: 10.1016/j.bmc.2013.01.008
BindingDB Entry DOI: 10.7270/Q2PV6MQK
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50429922
PNG
(CHEMBL2333418 | carbonic anhydrase (CA) inhibitors...)
Show SMILES CCCSc1c(F)c(F)c(c(F)c1F)S(N)(=O)=O
Show InChI InChI=1S/C9H9F4NO2S2/c1-2-3-17-8-4(10)6(12)9(18(14,15)16)7(13)5(8)11/h2-3H2,1H3,(H2,14,15,16)
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n/an/an/a 40n/an/an/a7.0n/a



Vilnius University Institute of Biotechnology

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA12 at 37 degC and pH 7.0 by thermal shift assay


Bioorg Med Chem 21: 2093-106 (2013)


Article DOI: 10.1016/j.bmc.2013.01.008
BindingDB Entry DOI: 10.7270/Q2PV6MQK
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50429922
PNG
(CHEMBL2333418 | carbonic anhydrase (CA) inhibitors...)
Show SMILES CCCSc1c(F)c(F)c(c(F)c1F)S(N)(=O)=O
Show InChI InChI=1S/C9H9F4NO2S2/c1-2-3-17-8-4(10)6(12)9(18(14,15)16)7(13)5(8)11/h2-3H2,1H3,(H2,14,15,16)
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n/an/an/a 1.10n/an/an/a7.0n/a



Vilnius University Institute of Biotechnology

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA7 at 37 degC and pH 7.0 by thermal shift assay


Bioorg Med Chem 21: 2093-106 (2013)


Article DOI: 10.1016/j.bmc.2013.01.008
BindingDB Entry DOI: 10.7270/Q2PV6MQK
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50429922
PNG
(CHEMBL2333418 | carbonic anhydrase (CA) inhibitors...)
Show SMILES CCCSc1c(F)c(F)c(c(F)c1F)S(N)(=O)=O
Show InChI InChI=1S/C9H9F4NO2S2/c1-2-3-17-8-4(10)6(12)9(18(14,15)16)7(13)5(8)11/h2-3H2,1H3,(H2,14,15,16)
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n/an/an/a 0.0330n/an/an/a7.0n/a



Vilnius University Institute of Biotechnology

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA1 at 37 degC and pH 7.0 by thermal shift assay


Bioorg Med Chem 21: 2093-106 (2013)


Article DOI: 10.1016/j.bmc.2013.01.008
BindingDB Entry DOI: 10.7270/Q2PV6MQK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50429922
PNG
(CHEMBL2333418 | carbonic anhydrase (CA) inhibitors...)
Show SMILES CCCSc1c(F)c(F)c(c(F)c1F)S(N)(=O)=O
Show InChI InChI=1S/C9H9F4NO2S2/c1-2-3-17-8-4(10)6(12)9(18(14,15)16)7(13)5(8)11/h2-3H2,1H3,(H2,14,15,16)
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n/an/an/an/an/an/a 9.20E+6n/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)


Article DOI: 10.1021/acs.jmedchem.5b01723
BindingDB Entry DOI: 10.7270/Q2571DWK
More data for this
Ligand-Target Pair