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PubMed code 22168802

Compile data set for download or QSAR
Found 12 hits of Enzyme Inhibition Constant Data   
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 12


(Homo sapiens (Human))		BDBM25900
PNG
(2-chloro-5-(1-hydroxy-3-oxo-2,3-dihydro-1H-isoindo...)
Show SMILES NS(=O)(=O)c1cc(ccc1Cl)C1(O)NC(=O)c2ccccc12
Show InChI InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21)
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 4.50E+3 -30.5n/an/an/an/an/a7.525



Laboratoire Synthèse et Réactivité des Substances Naturelles



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA catalysed CO2 hydration activity [Khalifah et al., J. Biol. Chem., ...

J Enzyme Inhib Med Chem 27: 886-91 (2012)


Article DOI: 10.3109/14756366.2011.638921
BindingDB Entry DOI: 10.7270/Q2M0449D
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))		BDBM25901
PNG
(4-chloro-N-(2-methyl-2,3-dihydro-1H-indol-1-yl)-3-...)
Show SMILES CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(c1)S(N)(=O)=O
Show InChI InChI=1S/C16H16ClN3O3S/c1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h2-7,9-10H,8H2,1H3,(H,19,21)(H2,18,22,23)
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 1.00E+4 -28.5n/an/an/an/an/a7.525



Laboratoire Synthèse et Réactivité des Substances Naturelles



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA catalysed CO2 hydration activity [Khalifah et al., J. Biol. Chem., ...

J Enzyme Inhib Med Chem 27: 886-91 (2012)


Article DOI: 10.3109/14756366.2011.638921
BindingDB Entry DOI: 10.7270/Q2M0449D
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))		BDBM25900
PNG
(2-chloro-5-(1-hydroxy-3-oxo-2,3-dihydro-1H-isoindo...)
Show SMILES NS(=O)(=O)c1cc(ccc1Cl)C1(O)NC(=O)c2ccccc12
Show InChI InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21)
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 2.30E+4 -26.5n/an/an/an/an/a7.525



Laboratoire Synthèse et Réactivité des Substances Naturelles



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA catalysed CO2 hydration activity [Khalifah et al., J. Biol. Chem., ...

J Enzyme Inhib Med Chem 27: 886-91 (2012)


Article DOI: 10.3109/14756366.2011.638921
BindingDB Entry DOI: 10.7270/Q2M0449D
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))		BDBM25901
PNG
(4-chloro-N-(2-methyl-2,3-dihydro-1H-indol-1-yl)-3-...)
Show SMILES CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(c1)S(N)(=O)=O
Show InChI InChI=1S/C16H16ClN3O3S/c1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h2-7,9-10H,8H2,1H3,(H,19,21)(H2,18,22,23)
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 3.60E+4 -25.4n/an/an/an/an/a7.525



Laboratoire Synthèse et Réactivité des Substances Naturelles



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA catalysed CO2 hydration activity [Khalifah et al., J. Biol. Chem., ...

J Enzyme Inhib Med Chem 27: 886-91 (2012)


Article DOI: 10.3109/14756366.2011.638921
BindingDB Entry DOI: 10.7270/Q2M0449D
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))		BDBM25902
PNG
(4-chloro-2-[(furan-2-ylmethyl)amino]-5-sulfamoylbe...)
Show SMILES NS(=O)(=O)c1cc(C(O)=O)c(NCc2ccco2)cc1Cl
Show InChI InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
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PubMed
 6.20E+4 -24.0n/an/an/an/an/a7.525



Laboratoire Synthèse et Réactivité des Substances Naturelles



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA catalysed CO2 hydration activity [Khalifah et al., J. Biol. Chem., ...

J Enzyme Inhib Med Chem 27: 886-91 (2012)


Article DOI: 10.3109/14756366.2011.638921
BindingDB Entry DOI: 10.7270/Q2M0449D
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM25902
PNG
(4-chloro-2-[(furan-2-ylmethyl)amino]-5-sulfamoylbe...)
Show SMILES NS(=O)(=O)c1cc(C(O)=O)c(NCc2ccco2)cc1Cl
Show InChI InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
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 6.50E+4 -23.9n/an/an/an/an/a7.525



Laboratoire Synthèse et Réactivité des Substances Naturelles



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA catalysed CO2 hydration activity [Khalifah et al., J. Biol. Chem., ...

J Enzyme Inhib Med Chem 27: 886-91 (2012)


Article DOI: 10.3109/14756366.2011.638921
BindingDB Entry DOI: 10.7270/Q2M0449D
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM25900
PNG
(2-chloro-5-(1-hydroxy-3-oxo-2,3-dihydro-1H-isoindo...)
Show SMILES NS(=O)(=O)c1cc(ccc1Cl)C1(O)NC(=O)c2ccccc12
Show InChI InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21)
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 1.38E+5 -22.0n/an/an/an/an/a7.525



Laboratoire Synthèse et Réactivité des Substances Naturelles



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA catalysed CO2 hydration activity [Khalifah et al., J. Biol. Chem., ...

J Enzyme Inhib Med Chem 27: 886-91 (2012)


Article DOI: 10.3109/14756366.2011.638921
BindingDB Entry DOI: 10.7270/Q2M0449D
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Carbonic anhydrase 12


(Homo sapiens (Human))		BDBM25902
PNG
(4-chloro-2-[(furan-2-ylmethyl)amino]-5-sulfamoylbe...)
Show SMILES NS(=O)(=O)c1cc(C(O)=O)c(NCc2ccco2)cc1Cl
Show InChI InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
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 2.61E+5 -20.5n/an/an/an/an/a7.525



Laboratoire Synthèse et Réactivité des Substances Naturelles



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA catalysed CO2 hydration activity [Khalifah et al., J. Biol. Chem., ...

J Enzyme Inhib Med Chem 27: 886-91 (2012)


Article DOI: 10.3109/14756366.2011.638921
BindingDB Entry DOI: 10.7270/Q2M0449D
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))		BDBM25900
PNG
(2-chloro-5-(1-hydroxy-3-oxo-2,3-dihydro-1H-isoindo...)
Show SMILES NS(=O)(=O)c1cc(ccc1Cl)C1(O)NC(=O)c2ccccc12
Show InChI InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21)
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 3.48E+5 -19.7n/an/an/an/an/a7.525



Laboratoire Synthèse et Réactivité des Substances Naturelles



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA catalysed CO2 hydration activity [Khalifah et al., J. Biol. Chem., ...

J Enzyme Inhib Med Chem 27: 886-91 (2012)


Article DOI: 10.3109/14756366.2011.638921
BindingDB Entry DOI: 10.7270/Q2M0449D
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))		BDBM25902
PNG
(4-chloro-2-[(furan-2-ylmethyl)amino]-5-sulfamoylbe...)
Show SMILES NS(=O)(=O)c1cc(C(O)=O)c(NCc2ccco2)cc1Cl
Show InChI InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
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 4.20E+5 -19.3n/an/an/an/an/a7.525



Laboratoire Synthèse et Réactivité des Substances Naturelles



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA catalysed CO2 hydration activity [Khalifah et al., J. Biol. Chem., ...

J Enzyme Inhib Med Chem 27: 886-91 (2012)


Article DOI: 10.3109/14756366.2011.638921
BindingDB Entry DOI: 10.7270/Q2M0449D
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM25901
PNG
(4-chloro-N-(2-methyl-2,3-dihydro-1H-indol-1-yl)-3-...)
Show SMILES CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(c1)S(N)(=O)=O
Show InChI InChI=1S/C16H16ClN3O3S/c1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h2-7,9-10H,8H2,1H3,(H,19,21)(H2,18,22,23)
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 2.52E+6 -14.8n/an/an/an/an/a7.525



Laboratoire Synthèse et Réactivité des Substances Naturelles



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA catalysed CO2 hydration activity [Khalifah et al., J. Biol. Chem., ...

J Enzyme Inhib Med Chem 27: 886-91 (2012)


Article DOI: 10.3109/14756366.2011.638921
BindingDB Entry DOI: 10.7270/Q2M0449D
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Carbonic anhydrase 1


(Homo sapiens (Human))		BDBM25901
PNG
(4-chloro-N-(2-methyl-2,3-dihydro-1H-indol-1-yl)-3-...)
Show SMILES CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(c1)S(N)(=O)=O
Show InChI InChI=1S/C16H16ClN3O3S/c1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h2-7,9-10H,8H2,1H3,(H,19,21)(H2,18,22,23)
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PubMed
 5.19E+7 -7.33n/an/an/an/an/a7.525



Laboratoire Synthèse et Réactivité des Substances Naturelles



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA catalysed CO2 hydration activity [Khalifah et al., J. Biol. Chem., ...

J Enzyme Inhib Med Chem 27: 886-91 (2012)


Article DOI: 10.3109/14756366.2011.638921
BindingDB Entry DOI: 10.7270/Q2M0449D
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%