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Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with Target = 'Carbonic anhydrase 7' and Ligand = 'BDBM50380144'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50380144
PNG
(CHEMBL2010994 | carbonic anhydrase (CA) inhibitors...)
Show SMILES CC(C)(C)c1cc(=O)[nH]c(SCC(=O)c2ccc(cc2)S(N)(=O)=O)n1
Show InChI InChI=1S/C16H19N3O4S2/c1-16(2,3)13-8-14(21)19-15(18-13)24-9-12(20)10-4-6-11(7-5-10)25(17,22)23/h4-8H,9H2,1-3H3,(H2,17,22,23)(H,18,19,21)
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n/an/an/an/an/an/a 2.50E+57.0n/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA12 catalytic domain assessed as association rate constant at pH 7 by surface plasmon resonance assay


J Med Chem 59: 2083-93 (2016)


BindingDB Entry DOI: 10.7270/Q2571DWK
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50380144
PNG
(CHEMBL2010994 | carbonic anhydrase (CA) inhibitors...)
Show SMILES CC(C)(C)c1cc(=O)[nH]c(SCC(=O)c2ccc(cc2)S(N)(=O)=O)n1
Show InChI InChI=1S/C16H19N3O4S2/c1-16(2,3)13-8-14(21)19-15(18-13)24-9-12(20)10-4-6-11(7-5-10)25(17,22)23/h4-8H,9H2,1-3H3,(H2,17,22,23)(H,18,19,21)
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n/an/an/an/an/an/a 4.90E+5n/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)


BindingDB Entry DOI: 10.7270/Q2571DWK
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50380144
PNG
(CHEMBL2010994 | carbonic anhydrase (CA) inhibitors...)
Show SMILES CC(C)(C)c1cc(=O)[nH]c(SCC(=O)c2ccc(cc2)S(N)(=O)=O)n1
Show InChI InChI=1S/C16H19N3O4S2/c1-16(2,3)13-8-14(21)19-15(18-13)24-9-12(20)10-4-6-11(7-5-10)25(17,22)23/h4-8H,9H2,1-3H3,(H2,17,22,23)(H,18,19,21)
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n/an/an/a 51n/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)


BindingDB Entry DOI: 10.7270/Q2571DWK
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50380144
PNG
(CHEMBL2010994 | carbonic anhydrase (CA) inhibitors...)
Show SMILES CC(C)(C)c1cc(=O)[nH]c(SCC(=O)c2ccc(cc2)S(N)(=O)=O)n1
Show InChI InChI=1S/C16H19N3O4S2/c1-16(2,3)13-8-14(21)19-15(18-13)24-9-12(20)10-4-6-11(7-5-10)25(17,22)23/h4-8H,9H2,1-3H3,(H2,17,22,23)(H,18,19,21)
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n/an/an/a 180n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase-7 by thermal shift assay


Eur J Med Chem 51: 259-70 (2012)


Article DOI: 10.1016/j.ejmech.2012.02.050
BindingDB Entry DOI: 10.7270/Q2FJ2HSF
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50380144
PNG
(CHEMBL2010994 | carbonic anhydrase (CA) inhibitors...)
Show SMILES CC(C)(C)c1cc(=O)[nH]c(SCC(=O)c2ccc(cc2)S(N)(=O)=O)n1
Show InChI InChI=1S/C16H19N3O4S2/c1-16(2,3)13-8-14(21)19-15(18-13)24-9-12(20)10-4-6-11(7-5-10)25(17,22)23/h4-8H,9H2,1-3H3,(H2,17,22,23)(H,18,19,21)
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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 CA7 assessed as dissociation rate constant after 30 secs by surface plasmon resonance assay


J Med Chem 59: 2083-93 (2016)


BindingDB Entry DOI: 10.7270/Q2571DWK
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50380144
PNG
(CHEMBL2010994 | carbonic anhydrase (CA) inhibitors...)
Show SMILES CC(C)(C)c1cc(=O)[nH]c(SCC(=O)c2ccc(cc2)S(N)(=O)=O)n1
Show InChI InChI=1S/C16H19N3O4S2/c1-16(2,3)13-8-14(21)19-15(18-13)24-9-12(20)10-4-6-11(7-5-10)25(17,22)23/h4-8H,9H2,1-3H3,(H2,17,22,23)(H,18,19,21)
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n/an/an/a 340n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase-7 by isothermal titration calorimetry assay


Eur J Med Chem 51: 259-70 (2012)


Article DOI: 10.1016/j.ejmech.2012.02.050
BindingDB Entry DOI: 10.7270/Q2FJ2HSF
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50380144
PNG
(CHEMBL2010994 | carbonic anhydrase (CA) inhibitors...)
Show SMILES CC(C)(C)c1cc(=O)[nH]c(SCC(=O)c2ccc(cc2)S(N)(=O)=O)n1
Show InChI InChI=1S/C16H19N3O4S2/c1-16(2,3)13-8-14(21)19-15(18-13)24-9-12(20)10-4-6-11(7-5-10)25(17,22)23/h4-8H,9H2,1-3H3,(H2,17,22,23)(H,18,19,21)
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n/an/an/a 13n/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)


BindingDB Entry DOI: 10.7270/Q2571DWK
More data for this
Ligand-Target Pair