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Compile Data Set for Download or QSAR

Found 11904 hits Enz. Inhib. hit(s) with Target = 'Carbonic anhydrase 1'   
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))
BDBM50380148
PNG
(CHEMBL2011156 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)CSc1ncccn1
Show InChI InChI=1S/C12H11N3O3S2/c13-20(17,18)10-4-2-9(3-5-10)11(16)8-19-12-14-6-1-7-15-12/h1-7H,8H2,(H2,13,17,18)
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n/an/an/an/an/a 0.25n/a6.0n/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA12 catalytic domain assessed as dissociation rate constant at pH 6 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))
BDBM50163858
PNG
(CHEMBL2443188 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1ccc(cc1Cl)C(=O)CSc1ncccn1
Show InChI InChI=1S/C12H10ClN3O3S2/c13-9-6-8(2-3-11(9)21(14,18)19)10(17)7-20-12-15-4-1-5-16-12/h1-6H,7H2,(H2,14,18,19)
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n/an/an/an/an/a 0.310n/a6.0n/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA12 catalytic domain assessed as dissociation rate constant at pH 6 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
3D
3D Structure (crystal)
Carbonic anhydrase 12


(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 0.0710n/a6.0n/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA12 catalytic domain assessed as dissociation rate constant at pH 6 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))
BDBM50380148
PNG
(CHEMBL2011156 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)CSc1ncccn1
Show InChI InChI=1S/C12H11N3O3S2/c13-20(17,18)10-4-2-9(3-5-10)11(16)8-19-12-14-6-1-7-15-12/h1-7H,8H2,(H2,13,17,18)
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n/an/an/a 1.10E+3n/an/an/a6.0n/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA12 catalytic domain assessed as dissociation constant calculated from kinetic parameters at pH 6 by surface p...


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))
BDBM50163858
PNG
(CHEMBL2443188 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1ccc(cc1Cl)C(=O)CSc1ncccn1
Show InChI InChI=1S/C12H10ClN3O3S2/c13-9-6-8(2-3-11(9)21(14,18)19)10(17)7-20-12-15-4-1-5-16-12/h1-6H,7H2,(H2,14,18,19)
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n/an/an/a 860n/an/an/a6.0n/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA12 catalytic domain assessed as dissociation constant calculated from kinetic parameters at pH 6 by surface p...


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 12


(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 1.30E+3n/an/an/a6.0n/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA12 catalytic domain assessed as dissociation constant calculated from kinetic parameters at pH 6 by surface p...


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))
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 5.70E+46.0n/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA12 catalytic domain assessed as association rate constant at pH 6 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))
BDBM50163858
PNG
(CHEMBL2443188 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1ccc(cc1Cl)C(=O)CSc1ncccn1
Show InChI InChI=1S/C12H10ClN3O3S2/c13-9-6-8(2-3-11(9)21(14,18)19)10(17)7-20-12-15-4-1-5-16-12/h1-6H,7H2,(H2,14,18,19)
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n/an/an/a 1.10E+3n/an/an/a6.0n/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA12 catalytic domain assessed as dissociation constant calculated from saturation signal at pH 6 by surface pl...


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 12


(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 1.40E+3n/an/an/a6.0n/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA12 catalytic domain assessed as dissociation constant calculated from saturation signal at pH 6 by surface pl...


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))
BDBM50163859
PNG
(CHEMBL3797835 | carbonic anhydrase (CA) inhibitors...)
Show SMILES CCCSc1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(N)(=O)=O
Show InChI InChI=1S/C17H25F3N2O2S2/c1-2-10-25-16-12(18)13(19)17(26(21,23)24)15(14(16)20)22-11-8-6-4-3-5-7-9-11/h11,22H,2-10H2,1H3,(H2,21,23,24)
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n/an/an/a 2.60E+3n/an/an/a6.0n/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA12 catalytic domain assessed as dissociation constant calculated from saturation signal at pH 6 by surface pl...


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))
BDBM50380148
PNG
(CHEMBL2011156 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)CSc1ncccn1
Show InChI InChI=1S/C12H11N3O3S2/c13-20(17,18)10-4-2-9(3-5-10)11(16)8-19-12-14-6-1-7-15-12/h1-7H,8H2,(H2,13,17,18)
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n/an/an/an/an/an/a 2.50E+56.0n/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA12 catalytic domain assessed as association rate constant at pH 6 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))
BDBM50163858
PNG
(CHEMBL2443188 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1ccc(cc1Cl)C(=O)CSc1ncccn1
Show InChI InChI=1S/C12H10ClN3O3S2/c13-9-6-8(2-3-11(9)21(14,18)19)10(17)7-20-12-15-4-1-5-16-12/h1-6H,7H2,(H2,14,18,19)
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n/an/an/an/an/an/a 3.60E+56.0n/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA12 catalytic domain assessed as association rate constant at pH 6 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
3D
3D Structure (crystal)
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM50380148
PNG
(CHEMBL2011156 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)CSc1ncccn1
Show InChI InChI=1S/C12H11N3O3S2/c13-20(17,18)10-4-2-9(3-5-10)11(16)8-19-12-14-6-1-7-15-12/h1-7H,8H2,(H2,13,17,18)
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n/an/an/a 1.10E+3n/an/an/a6.0n/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA12 catalytic domain assessed as dissociation constant calculated from saturation signal at pH 6 by surface pl...


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))
BDBM12418
PNG
(BR30 | copper(2+) ion 2-[(carboxylatomethyl)({2-[(...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)NCCN(CC([O-])=O)CC([O-])=O
Show InChI InChI=1S/C13H17N3O7S/c14-24(22,23)10-3-1-9(2-4-10)13(21)15-5-6-16(7-11(17)18)8-12(19)20/h1-4H,5-8H2,(H,15,21)(H,17,18)(H,19,20)(H2,14,22,23)/p-2
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n/an/an/a 120n/an/an/a7.025



University of Pennsylvania



Assay Description
The dissociation constant of the hCA and inhibitor complex was determined by competitive displacement of a fixed concentration of dansylamide by incr...


J Am Chem Soc 128: 3011-8 (2006)


Article DOI: 10.1021/ja057257n
BindingDB Entry DOI: 10.7270/Q2RR1WGF
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM12414
PNG
(CHEMBL27601 | benzenesulfonamide | hCA inhibitor, ...)
Show SMILES NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C6H7NO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)
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n/an/an/a 4.03E+3n/an/an/a7.025



University of Pennsylvania



Assay Description
The dissociation constant of the hCA and inhibitor complex was determined by competitive displacement of a fixed concentration of dansylamide by incr...


J Am Chem Soc 128: 3011-8 (2006)


Article DOI: 10.1021/ja057257n
BindingDB Entry DOI: 10.7270/Q2RR1WGF
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM12415
PNG
(BR15 | copper(2+) ion 2-[(carboxylatomethyl)[(4-{[...)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(CN(CC([O-])=O)CC([O-])=O)cc2)cc1
Show InChI InChI=1S/C20H23N3O7S/c21-31(29,30)17-7-3-14(4-8-17)9-10-22-20(28)16-5-1-15(2-6-16)11-23(12-18(24)25)13-19(26)27/h1-8H,9-13H2,(H,22,28)(H,24,25)(H,26,27)(H2,21,29,30)/p-2
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n/an/an/a 200n/an/an/a7.025



University of Pennsylvania



Assay Description
The dissociation constant of the hCA and inhibitor complex was determined by competitive displacement of a fixed concentration of dansylamide by incr...


J Am Chem Soc 128: 3011-8 (2006)


Article DOI: 10.1021/ja057257n
BindingDB Entry DOI: 10.7270/Q2RR1WGF
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM12416
PNG
(BR22 | copper(2+) ion 2-[(carboxylatomethyl)({[(3-...)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)c2cccc(NC(=O)CN(CC([O-])=O)CC([O-])=O)c2)cc1
Show InChI InChI=1S/C21H24N4O8S/c22-34(32,33)17-6-4-14(5-7-17)8-9-23-21(31)15-2-1-3-16(10-15)24-18(26)11-25(12-19(27)28)13-20(29)30/h1-7,10H,8-9,11-13H2,(H,23,31)(H,24,26)(H,27,28)(H,29,30)(H2,22,32,33)/p-2
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n/an/an/a 76n/an/an/a7.025



University of Pennsylvania



Assay Description
The dissociation constant of the hCA and inhibitor complex was determined by competitive displacement of a fixed concentration of dansylamide by incr...


J Am Chem Soc 128: 3011-8 (2006)


Article DOI: 10.1021/ja057257n
BindingDB Entry DOI: 10.7270/Q2RR1WGF
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM12417
PNG
(BR17 | copper(2+) ion 2-{2-carboxylato-12-[(4-sulf...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)NCCOCCOCCN(CC([O-])=O)CC([O-])=O
Show InChI InChI=1S/C17H25N3O9S/c18-30(26,27)14-3-1-13(2-4-14)17(25)19-5-7-28-9-10-29-8-6-20(11-15(21)22)12-16(23)24/h1-4H,5-12H2,(H,19,25)(H,21,22)(H,23,24)(H2,18,26,27)/p-2
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n/an/an/a 230n/an/an/a7.025



University of Pennsylvania



Assay Description
The dissociation constant of the hCA and inhibitor complex was determined by competitive displacement of a fixed concentration of dansylamide by incr...


J Am Chem Soc 128: 3011-8 (2006)


Article DOI: 10.1021/ja057257n
BindingDB Entry DOI: 10.7270/Q2RR1WGF
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM246554
PNG
(4-[(2-Benzyl-1H-benzimidazol-1-yl)acetyl]benzenesu...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)Cn1c(Cc2ccccc2)nc2ccccc12
Show InChI InChI=1S/C22H19N3O3S/c23-29(27,28)18-12-10-17(11-13-18)21(26)15-25-20-9-5-4-8-19(20)24-22(25)14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H2,23,27,28)
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n/an/an/a 8.33E+3n/an/an/a7.0n/a



Vilnius University



Assay Description
The thermal shift assay (TSA) measurements were performed in a Corbett Rotor-Gene 6000 (QIAGEN Rotor-Gene Q, Sydney, Australia) instrument using the ...


J Enzyme Inhib Med Chem 29: 124-31 (2014)


Article DOI: 10.3109/14756366.2012.757223
BindingDB Entry DOI: 10.7270/Q2RV0MMK
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM246555
PNG
(4-[(2-Benzyl-1H-benzimidazol-1-yl)acetyl]-2-chloro...)
Show SMILES NS(=O)(=O)c1ccc(cc1Cl)C(=O)Cn1c(Cc2ccccc2)nc2ccccc12
Show InChI InChI=1S/C22H18ClN3O3S/c23-17-13-16(10-11-21(17)30(24,28)29)20(27)14-26-19-9-5-4-8-18(19)25-22(26)12-15-6-2-1-3-7-15/h1-11,13H,12,14H2,(H2,24,28,29)
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n/an/an/a 167n/an/an/a7.0n/a



Vilnius University



Assay Description
The thermal shift assay (TSA) measurements were performed in a Corbett Rotor-Gene 6000 (QIAGEN Rotor-Gene Q, Sydney, Australia) instrument using the ...


J Enzyme Inhib Med Chem 29: 124-31 (2014)


Article DOI: 10.3109/14756366.2012.757223
BindingDB Entry DOI: 10.7270/Q2RV0MMK
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM246556
PNG
(3-[(2-Benzyl-1H-benzimidazol-1-yl)acetyl]benzenesu...)
Show SMILES NS(=O)(=O)c1cccc(c1)C(=O)Cn1c(Cc2ccccc2)nc2ccccc12
Show InChI InChI=1S/C22H19N3O3S/c23-29(27,28)18-10-6-9-17(14-18)21(26)15-25-20-12-5-4-11-19(20)24-22(25)13-16-7-2-1-3-8-16/h1-12,14H,13,15H2,(H2,23,27,28)
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n/an/an/a 5.00E+3n/an/an/a7.0n/a



Vilnius University



Assay Description
The thermal shift assay (TSA) measurements were performed in a Corbett Rotor-Gene 6000 (QIAGEN Rotor-Gene Q, Sydney, Australia) instrument using the ...


J Enzyme Inhib Med Chem 29: 124-31 (2014)


Article DOI: 10.3109/14756366.2012.757223
BindingDB Entry DOI: 10.7270/Q2RV0MMK
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM50329822
PNG
(5-[(2-Benzyl-1H-benzimidazol-1-yl)acetyl]-2-chloro...)
Show SMILES NS(=O)(=O)c1cc(ccc1Cl)C(=O)Cn1c(Cc2ccccc2)nc2ccccc12
Show InChI InChI=1S/C22H18ClN3O3S/c23-17-11-10-16(13-21(17)30(24,28)29)20(27)14-26-19-9-5-4-8-18(19)25-22(26)12-15-6-2-1-3-7-15/h1-11,13H,12,14H2,(H2,24,28,29)
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n/an/an/a 769n/an/an/a7.0n/a



Vilnius University



Assay Description
The thermal shift assay (TSA) measurements were performed in a Corbett Rotor-Gene 6000 (QIAGEN Rotor-Gene Q, Sydney, Australia) instrument using the ...


J Enzyme Inhib Med Chem 29: 124-31 (2014)


Article DOI: 10.3109/14756366.2012.757223
BindingDB Entry DOI: 10.7270/Q2RV0MMK
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM246557
PNG
(4-[(2-Ethyl-1H-benzimidazol-1-yl)acetyl]benzenesul...)
Show SMILES CCc1nc2ccccc2n1CC(=O)c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C17H17N3O3S/c1-2-17-19-14-5-3-4-6-15(14)20(17)11-16(21)12-7-9-13(10-8-12)24(18,22)23/h3-10H,2,11H2,1H3,(H2,18,22,23)
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n/an/an/a 556n/an/an/a7.0n/a



Vilnius University



Assay Description
The thermal shift assay (TSA) measurements were performed in a Corbett Rotor-Gene 6000 (QIAGEN Rotor-Gene Q, Sydney, Australia) instrument using the ...


J Enzyme Inhib Med Chem 29: 124-31 (2014)


Article DOI: 10.3109/14756366.2012.757223
BindingDB Entry DOI: 10.7270/Q2RV0MMK
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM246558
PNG
(2-Chloro-4-[(2-ethyl-1H-benzimidazol-1-yl)acetyl]b...)
Show SMILES CCc1nc2ccccc2n1CC(=O)c1ccc(c(Cl)c1)S(N)(=O)=O
Show InChI InChI=1S/C17H16ClN3O3S/c1-2-17-20-13-5-3-4-6-14(13)21(17)10-15(22)11-7-8-16(12(18)9-11)25(19,23)24/h3-9H,2,10H2,1H3,(H2,19,23,24)
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n/an/an/a 66.7n/an/an/a7.0n/a



Vilnius University



Assay Description
The thermal shift assay (TSA) measurements were performed in a Corbett Rotor-Gene 6000 (QIAGEN Rotor-Gene Q, Sydney, Australia) instrument using the ...


J Enzyme Inhib Med Chem 29: 124-31 (2014)


Article DOI: 10.3109/14756366.2012.757223
BindingDB Entry DOI: 10.7270/Q2RV0MMK
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM246559
PNG
(3-[(2-Ethyl-1H-benzimidazol-1-yl)acetyl]benzenesul...)
Show SMILES CCc1nc2ccccc2n1CC(=O)c1cccc(c1)S(N)(=O)=O
Show InChI InChI=1S/C17H17N3O3S/c1-2-17-19-14-8-3-4-9-15(14)20(17)11-16(21)12-6-5-7-13(10-12)24(18,22)23/h3-10H,2,11H2,1H3,(H2,18,22,23)
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n/an/an/a 1.43E+4n/an/an/a7.0n/a



Vilnius University



Assay Description
The thermal shift assay (TSA) measurements were performed in a Corbett Rotor-Gene 6000 (QIAGEN Rotor-Gene Q, Sydney, Australia) instrument using the ...


J Enzyme Inhib Med Chem 29: 124-31 (2014)


Article DOI: 10.3109/14756366.2012.757223
BindingDB Entry DOI: 10.7270/Q2RV0MMK
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM50329823
PNG
(2-Chloro-5-[(2-ethyl-1H-benzimidazol-1-yl)acetyl]b...)
Show SMILES CCc1nc2ccccc2n1CC(=O)c1ccc(Cl)c(c1)S(N)(=O)=O
Show InChI InChI=1S/C17H16ClN3O3S/c1-2-17-20-13-5-3-4-6-14(13)21(17)10-15(22)11-7-8-12(18)16(9-11)25(19,23)24/h3-9H,2,10H2,1H3,(H2,19,23,24)
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n/an/an/a 1.82E+3n/an/an/a7.0n/a



Vilnius University



Assay Description
The thermal shift assay (TSA) measurements were performed in a Corbett Rotor-Gene 6000 (QIAGEN Rotor-Gene Q, Sydney, Australia) instrument using the ...


J Enzyme Inhib Med Chem 29: 124-31 (2014)


Article DOI: 10.3109/14756366.2012.757223
BindingDB Entry DOI: 10.7270/Q2RV0MMK
More data for this
Ligand-Target Pair
Carbonic anhydrase 13 (CA XIII)


(Homo sapiens (Human))
BDBM246569
PNG
(4-[(2-Isobutyl-1H-benzimidazol-1-yl)acetyl]benzene...)
Show SMILES CC(C)Cc1nc2ccccc2n1CC(=O)c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C19H21N3O3S/c1-13(2)11-19-21-16-5-3-4-6-17(16)22(19)12-18(23)14-7-9-15(10-8-14)26(20,24)25/h3-10,13H,11-12H2,1-2H3,(H2,20,24,25)
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n/an/an/a 33.3n/an/an/a7.0n/a



Vilnius University



Assay Description
The thermal shift assay (TSA) measurements were performed in a Corbett Rotor-Gene 6000 (QIAGEN Rotor-Gene Q, Sydney, Australia) instrument using the ...


J Enzyme Inhib Med Chem 29: 124-31 (2014)


Article DOI: 10.3109/14756366.2012.757223
BindingDB Entry DOI: 10.7270/Q2RV0MMK
More data for this
Ligand-Target Pair
Carbonic anhydrase 13 (CA XIII)


(Homo sapiens (Human))
BDBM246570
PNG
(2-Chloro-4-[(2-isobutyl-1H-benzimidazol-1-yl)acety...)
Show SMILES CC(C)Cc1nc2ccccc2n1CC(=O)c1ccc(c(Cl)c1)S(N)(=O)=O
Show InChI InChI=1S/C19H20ClN3O3S/c1-12(2)9-19-22-15-5-3-4-6-16(15)23(19)11-17(24)13-7-8-18(14(20)10-13)27(21,25)26/h3-8,10,12H,9,11H2,1-2H3,(H2,21,25,26)
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n/an/an/a 40n/an/an/a7.0n/a



Vilnius University



Assay Description
The thermal shift assay (TSA) measurements were performed in a Corbett Rotor-Gene 6000 (QIAGEN Rotor-Gene Q, Sydney, Australia) instrument using the ...


J Enzyme Inhib Med Chem 29: 124-31 (2014)


Article DOI: 10.3109/14756366.2012.757223
BindingDB Entry DOI: 10.7270/Q2RV0MMK
More data for this
Ligand-Target Pair
Carbonic anhydrase 13 (CA XIII)


(Homo sapiens (Human))
BDBM246571
PNG
(3-[(2-Isobutyl-1H-benzimidazol-1-yl)acetyl]benzene...)
Show SMILES CC(C)Cc1nc2ccccc2n1CC(=O)c1cccc(c1)S(N)(=O)=O
Show InChI InChI=1S/C19H21N3O3S/c1-13(2)10-19-21-16-8-3-4-9-17(16)22(19)12-18(23)14-6-5-7-15(11-14)26(20,24)25/h3-9,11,13H,10,12H2,1-2H3,(H2,20,24,25)
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n/an/an/a 1.43E+3n/an/an/a7.0n/a



Vilnius University



Assay Description
The thermal shift assay (TSA) measurements were performed in a Corbett Rotor-Gene 6000 (QIAGEN Rotor-Gene Q, Sydney, Australia) instrument using the ...


J Enzyme Inhib Med Chem 29: 124-31 (2014)


Article DOI: 10.3109/14756366.2012.757223
BindingDB Entry DOI: 10.7270/Q2RV0MMK
More data for this
Ligand-Target Pair
Carbonic anhydrase 13 (CA XIII)


(Homo sapiens (Human))
BDBM50329827
PNG
(2-Chloro-5-[(2-isobutyl-1H-benzimidazol-1-yl)acety...)
Show SMILES CC(C)Cc1nc2ccccc2n1CC(=O)c1ccc(Cl)c(c1)S(N)(=O)=O
Show InChI InChI=1S/C19H20ClN3O3S/c1-12(2)9-19-22-15-5-3-4-6-16(15)23(19)11-17(24)13-7-8-14(20)18(10-13)27(21,25)26/h3-8,10,12H,9,11H2,1-2H3,(H2,21,25,26)
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n/an/an/a 2.86E+3n/an/an/a7.0n/a



Vilnius University



Assay Description
The thermal shift assay (TSA) measurements were performed in a Corbett Rotor-Gene 6000 (QIAGEN Rotor-Gene Q, Sydney, Australia) instrument using the ...


J Enzyme Inhib Med Chem 29: 124-31 (2014)


Article DOI: 10.3109/14756366.2012.757223
BindingDB Entry DOI: 10.7270/Q2RV0MMK
More data for this
Ligand-Target Pair
Carbonic anhydrase 13 (CA XIII)


(Homo sapiens (Human))
BDBM246572
PNG
(4-{[2-(Methylsulfanyl)-1H-benzimidazol-1-yl]acetyl...)
Show SMILES CSc1nc2ccccc2n1CC(=O)c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C16H15N3O3S2/c1-23-16-18-13-4-2-3-5-14(13)19(16)10-15(20)11-6-8-12(9-7-11)24(17,21)22/h2-9H,10H2,1H3,(H2,17,21,22)
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n/an/an/a 38.4n/an/an/a7.0n/a



Vilnius University



Assay Description
The thermal shift assay (TSA) measurements were performed in a Corbett Rotor-Gene 6000 (QIAGEN Rotor-Gene Q, Sydney, Australia) instrument using the ...


J Enzyme Inhib Med Chem 29: 124-31 (2014)


Article DOI: 10.3109/14756366.2012.757223
BindingDB Entry DOI: 10.7270/Q2RV0MMK
More data for this
Ligand-Target Pair
Carbonic anhydrase 13 (CA XIII)


(Homo sapiens (Human))
BDBM246573
PNG
(2-Chloro-4-{[2-(methylthio)-1H-benzimidazol-1-yl]a...)
Show SMILES CSc1nc2ccccc2n1CC(=O)c1ccc(c(Cl)c1)S(N)(=O)=O
Show InChI InChI=1S/C16H14ClN3O3S2/c1-24-16-19-12-4-2-3-5-13(12)20(16)9-14(21)10-6-7-15(11(17)8-10)25(18,22)23/h2-8H,9H2,1H3,(H2,18,22,23)
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n/an/an/a 9.09n/an/an/a7.0n/a



Vilnius University



Assay Description
The thermal shift assay (TSA) measurements were performed in a Corbett Rotor-Gene 6000 (QIAGEN Rotor-Gene Q, Sydney, Australia) instrument using the ...


J Enzyme Inhib Med Chem 29: 124-31 (2014)


Article DOI: 10.3109/14756366.2012.757223
BindingDB Entry DOI: 10.7270/Q2RV0MMK
More data for this
Ligand-Target Pair
Carbonic anhydrase 13 (CA XIII)


(Homo sapiens (Human))
BDBM246574
PNG
(3-{[2-(Methylthio)-1H-benzimidazol-1-yl]acetyl}ben...)
Show SMILES CSc1nc2ccccc2n1CC(=O)c1cccc(c1)S(N)(=O)=O
Show InChI InChI=1S/C16H15N3O3S2/c1-23-16-18-13-7-2-3-8-14(13)19(16)10-15(20)11-5-4-6-12(9-11)24(17,21)22/h2-9H,10H2,1H3,(H2,17,21,22)
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n/an/an/a 833n/an/an/a7.0n/a



Vilnius University



Assay Description
The thermal shift assay (TSA) measurements were performed in a Corbett Rotor-Gene 6000 (QIAGEN Rotor-Gene Q, Sydney, Australia) instrument using the ...


J Enzyme Inhib Med Chem 29: 124-31 (2014)


Article DOI: 10.3109/14756366.2012.757223
BindingDB Entry DOI: 10.7270/Q2RV0MMK
More data for this
Ligand-Target Pair
Carbonic anhydrase 13 (CA XIII)


(Homo sapiens (Human))
BDBM50329829
PNG
(2-Chloro-5-{[2-(methylsulfanyl)-1H-benzimidazol-1-...)
Show SMILES CSc1nc2ccccc2n1CC(=O)c1ccc(Cl)c(c1)S(N)(=O)=O
Show InChI InChI=1S/C16H14ClN3O3S2/c1-24-16-19-12-4-2-3-5-13(12)20(16)9-14(21)10-6-7-11(17)15(8-10)25(18,22)23/h2-8H,9H2,1H3,(H2,18,22,23)
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n/an/an/a 1.11E+3n/an/an/a7.0n/a



Vilnius University



Assay Description
The thermal shift assay (TSA) measurements were performed in a Corbett Rotor-Gene 6000 (QIAGEN Rotor-Gene Q, Sydney, Australia) instrument using the ...


J Enzyme Inhib Med Chem 29: 124-31 (2014)


Article DOI: 10.3109/14756366.2012.757223
BindingDB Entry DOI: 10.7270/Q2RV0MMK
More data for this
Ligand-Target Pair
Carbonic anhydrase 13 (CA XIII)


(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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n/an/an/a 100n/an/an/a7.0n/a



Vilnius University



Assay Description
The thermal shift assay (TSA) measurements were performed in a Corbett Rotor-Gene 6000 (QIAGEN Rotor-Gene Q, Sydney, Australia) instrument using the ...


J Enzyme Inhib Med Chem 29: 124-31 (2014)


Article DOI: 10.3109/14756366.2012.757223
BindingDB Entry DOI: 10.7270/Q2RV0MMK
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM50163862
PNG
(4-(1H-benzimidazol-1-ylacetyl)benzenesulfonamide (...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)Cn1cnc2ccccc12
Show InChI InChI=1S/C15H13N3O3S/c16-22(20,21)12-7-5-11(6-8-12)15(19)9-18-10-17-13-3-1-2-4-14(13)18/h1-8,10H,9H2,(H2,16,20,21)
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n/an/an/a 33n/an/an/a7.0n/a



Vilnius University



Assay Description
The thermal shift assay (TSA) measurements were performed in a Corbett Rotor-Gene 6000 (QIAGEN Rotor-Gene Q, Sydney, Australia) instrument using the ...


J Enzyme Inhib Med Chem 29: 124-31 (2014)


Article DOI: 10.3109/14756366.2012.757223
BindingDB Entry DOI: 10.7270/Q2RV0MMK
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM50163863
PNG
(4-(1H-benzimidazol-1-ylacetyl)-2-chlorobenzenesulf...)
Show SMILES NS(=O)(=O)c1ccc(cc1Cl)C(=O)Cn1cnc2ccccc12
Show InChI InChI=1S/C15H12ClN3O3S/c16-11-7-10(5-6-15(11)23(17,21)22)14(20)8-19-9-18-12-3-1-2-4-13(12)19/h1-7,9H,8H2,(H2,17,21,22)
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n/an/an/a 12n/an/an/a7.0n/a



Vilnius University



Assay Description
The thermal shift assay (TSA) measurements were performed in a Corbett Rotor-Gene 6000 (QIAGEN Rotor-Gene Q, Sydney, Australia) instrument using the ...


J Enzyme Inhib Med Chem 29: 124-31 (2014)


Article DOI: 10.3109/14756366.2012.757223
BindingDB Entry DOI: 10.7270/Q2RV0MMK
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM50163864
PNG
(3-(1H-benzimidazol-1-ylacetyl)benzenesulfonamide (...)
Show SMILES NS(=O)(=O)c1cccc(c1)C(=O)Cn1cnc2ccccc12
Show InChI InChI=1S/C15H13N3O3S/c16-22(20,21)12-5-3-4-11(8-12)15(19)9-18-10-17-13-6-1-2-7-14(13)18/h1-8,10H,9H2,(H2,16,20,21)
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n/an/an/a 4.35E+3n/an/an/a7.0n/a



Vilnius University



Assay Description
The thermal shift assay (TSA) measurements were performed in a Corbett Rotor-Gene 6000 (QIAGEN Rotor-Gene Q, Sydney, Australia) instrument using the ...


J Enzyme Inhib Med Chem 29: 124-31 (2014)


Article DOI: 10.3109/14756366.2012.757223
BindingDB Entry DOI: 10.7270/Q2RV0MMK
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM50329832
PNG
(5-(1H-Benzimidazol-1-ylacetyl)-2-chlorobenzenesulf...)
Show SMILES NS(=O)(=O)c1cc(ccc1Cl)C(=O)Cn1cnc2ccccc12
Show InChI InChI=1S/C15H12ClN3O3S/c16-11-6-5-10(7-15(11)23(17,21)22)14(20)8-19-9-18-12-3-1-2-4-13(12)19/h1-7,9H,8H2,(H2,17,21,22)
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n/an/an/a 1.11E+4n/an/an/a7.0n/a



Vilnius University



Assay Description
The thermal shift assay (TSA) measurements were performed in a Corbett Rotor-Gene 6000 (QIAGEN Rotor-Gene Q, Sydney, Australia) instrument using the ...


J Enzyme Inhib Med Chem 29: 124-31 (2014)


Article DOI: 10.3109/14756366.2012.757223
BindingDB Entry DOI: 10.7270/Q2RV0MMK
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM246549
PNG
(4-[(2-Methyl-1H-benzimidazol-1-yl)acetyl]benzenesu...)
Show SMILES Cc1nc2ccccc2n1CC(=O)c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C16H15N3O3S/c1-11-18-14-4-2-3-5-15(14)19(11)10-16(20)12-6-8-13(9-7-12)23(17,21)22/h2-9H,10H2,1H3,(H2,17,21,22)
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n/an/an/a 10n/an/an/a7.0n/a



Vilnius University



Assay Description
The thermal shift assay (TSA) measurements were performed in a Corbett Rotor-Gene 6000 (QIAGEN Rotor-Gene Q, Sydney, Australia) instrument using the ...


J Enzyme Inhib Med Chem 29: 124-31 (2014)


Article DOI: 10.3109/14756366.2012.757223
BindingDB Entry DOI: 10.7270/Q2RV0MMK
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM246550
PNG
(2-Chloro-4-[(2-methyl-1H-benzimidazol-1-yl)acetyl]...)
Show SMILES Cc1nc2ccccc2n1CC(=O)c1ccc(c(Cl)c1)S(N)(=O)=O
Show InChI InChI=1S/C16H14ClN3O3S/c1-10-19-13-4-2-3-5-14(13)20(10)9-15(21)11-6-7-16(12(17)8-11)24(18,22)23/h2-8H,9H2,1H3,(H2,18,22,23)
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n/an/an/a 5.88n/an/an/a7.0n/a



Vilnius University



Assay Description
The thermal shift assay (TSA) measurements were performed in a Corbett Rotor-Gene 6000 (QIAGEN Rotor-Gene Q, Sydney, Australia) instrument using the ...


J Enzyme Inhib Med Chem 29: 124-31 (2014)


Article DOI: 10.3109/14756366.2012.757223
BindingDB Entry DOI: 10.7270/Q2RV0MMK
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM246551
PNG
(3-[(2-Methyl-1H-benzimidazol-1-yl)acetyl]benzenesu...)
Show SMILES Cc1nc2ccccc2n1CC(=O)c1cccc(c1)S(N)(=O)=O
Show InChI InChI=1S/C16H15N3O3S/c1-11-18-14-7-2-3-8-15(14)19(11)10-16(20)12-5-4-6-13(9-12)23(17,21)22/h2-9H,10H2,1H3,(H2,17,21,22)
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n/an/an/a 9.09E+3n/an/an/a7.0n/a



Vilnius University



Assay Description
The thermal shift assay (TSA) measurements were performed in a Corbett Rotor-Gene 6000 (QIAGEN Rotor-Gene Q, Sydney, Australia) instrument using the ...


J Enzyme Inhib Med Chem 29: 124-31 (2014)


Article DOI: 10.3109/14756366.2012.757223
BindingDB Entry DOI: 10.7270/Q2RV0MMK
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM50329831
PNG
(2-Chloro-5-[(2-methyl-1H-benzimidazol-1-yl)acetyl]...)
Show SMILES Cc1nc2ccccc2n1CC(=O)c1ccc(Cl)c(c1)S(N)(=O)=O
Show InChI InChI=1S/C16H14ClN3O3S/c1-10-19-13-4-2-3-5-14(13)20(10)9-15(21)11-6-7-12(17)16(8-11)24(18,22)23/h2-8H,9H2,1H3,(H2,18,22,23)
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n/an/an/a 1.00E+4n/an/an/a7.0n/a



Vilnius University



Assay Description
The thermal shift assay (TSA) measurements were performed in a Corbett Rotor-Gene 6000 (QIAGEN Rotor-Gene Q, Sydney, Australia) instrument using the ...


J Enzyme Inhib Med Chem 29: 124-31 (2014)


Article DOI: 10.3109/14756366.2012.757223
BindingDB Entry DOI: 10.7270/Q2RV0MMK
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM246552
PNG
(4-{[2-(Hydroxymethyl)-1H-benzimidazol-1-yl]acetyl}...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)Cn1c(CO)nc2ccccc12
Show InChI InChI=1S/C16H15N3O4S/c17-24(22,23)12-7-5-11(6-8-12)15(21)9-19-14-4-2-1-3-13(14)18-16(19)10-20/h1-8,20H,9-10H2,(H2,17,22,23)
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n/an/an/a 8.33n/an/an/a7.0n/a



Vilnius University



Assay Description
The thermal shift assay (TSA) measurements were performed in a Corbett Rotor-Gene 6000 (QIAGEN Rotor-Gene Q, Sydney, Australia) instrument using the ...


J Enzyme Inhib Med Chem 29: 124-31 (2014)


Article DOI: 10.3109/14756366.2012.757223
BindingDB Entry DOI: 10.7270/Q2RV0MMK
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM246553
PNG
(2-Chloro-4-{[2-(hydroxymethyl)-1H-benzimidazol-1-y...)
Show SMILES NS(=O)(=O)c1ccc(cc1Cl)C(=O)Cn1c(CO)nc2ccccc12
Show InChI InChI=1S/C16H14ClN3O4S/c17-11-7-10(5-6-15(11)25(18,23)24)14(22)8-20-13-4-2-1-3-12(13)19-16(20)9-21/h1-7,21H,8-9H2,(H2,18,23,24)
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n/an/an/a 10n/an/an/a7.0n/a



Vilnius University



Assay Description
The thermal shift assay (TSA) measurements were performed in a Corbett Rotor-Gene 6000 (QIAGEN Rotor-Gene Q, Sydney, Australia) instrument using the ...


J Enzyme Inhib Med Chem 29: 124-31 (2014)


Article DOI: 10.3109/14756366.2012.757223
BindingDB Entry DOI: 10.7270/Q2RV0MMK
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM246575
PNG
(3-{[2-(Hydroxymethyl)-1H-benzimidazol-1-yl]acetyl}...)
Show SMILES NS(=O)(=O)c1cccc(c1)C(=O)Cn1c(CO)nc2ccccc12
Show InChI InChI=1S/C16H15N3O4S/c17-24(22,23)12-5-3-4-11(8-12)15(21)9-19-14-7-2-1-6-13(14)18-16(19)10-20/h1-8,20H,9-10H2,(H2,17,22,23)
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n/an/an/a 5.00E+3n/an/an/a7.0n/a



Vilnius University



Assay Description
The thermal shift assay (TSA) measurements were performed in a Corbett Rotor-Gene 6000 (QIAGEN Rotor-Gene Q, Sydney, Australia) instrument using the ...


J Enzyme Inhib Med Chem 29: 124-31 (2014)


Article DOI: 10.3109/14756366.2012.757223
BindingDB Entry DOI: 10.7270/Q2RV0MMK
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM50329830
PNG
(2-Chloro-5-{[2-(hydroxymethyl)-1H-benzimidazol-1-y...)
Show SMILES NS(=O)(=O)c1cc(ccc1Cl)C(=O)Cn1c(CO)nc2ccccc12
Show InChI InChI=1S/C16H14ClN3O4S/c17-11-6-5-10(7-15(11)25(18,23)24)14(22)8-20-13-4-2-1-3-12(13)19-16(20)9-21/h1-7,21H,8-9H2,(H2,18,23,24)
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n/an/an/a 7.14E+3n/an/an/a7.0n/a



Vilnius University



Assay Description
The thermal shift assay (TSA) measurements were performed in a Corbett Rotor-Gene 6000 (QIAGEN Rotor-Gene Q, Sydney, Australia) instrument using the ...


J Enzyme Inhib Med Chem 29: 124-31 (2014)


Article DOI: 10.3109/14756366.2012.757223
BindingDB Entry DOI: 10.7270/Q2RV0MMK
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM246554
PNG
(4-[(2-Benzyl-1H-benzimidazol-1-yl)acetyl]benzenesu...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)Cn1c(Cc2ccccc2)nc2ccccc12
Show InChI InChI=1S/C22H19N3O3S/c23-29(27,28)18-12-10-17(11-13-18)21(26)15-25-20-9-5-4-8-19(20)24-22(25)14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H2,23,27,28)
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n/an/an/a 143n/an/an/a7.0n/a



Vilnius University



Assay Description
The thermal shift assay (TSA) measurements were performed in a Corbett Rotor-Gene 6000 (QIAGEN Rotor-Gene Q, Sydney, Australia) instrument using the ...


J Enzyme Inhib Med Chem 29: 124-31 (2014)


Article DOI: 10.3109/14756366.2012.757223
BindingDB Entry DOI: 10.7270/Q2RV0MMK
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM246555
PNG
(4-[(2-Benzyl-1H-benzimidazol-1-yl)acetyl]-2-chloro...)
Show SMILES NS(=O)(=O)c1ccc(cc1Cl)C(=O)Cn1c(Cc2ccccc2)nc2ccccc12
Show InChI InChI=1S/C22H18ClN3O3S/c23-17-13-16(10-11-21(17)30(24,28)29)20(27)14-26-19-9-5-4-8-18(19)25-22(26)12-15-6-2-1-3-7-15/h1-11,13H,12,14H2,(H2,24,28,29)
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n/an/an/a 8.33n/an/an/a7.0n/a



Vilnius University



Assay Description
The thermal shift assay (TSA) measurements were performed in a Corbett Rotor-Gene 6000 (QIAGEN Rotor-Gene Q, Sydney, Australia) instrument using the ...


J Enzyme Inhib Med Chem 29: 124-31 (2014)


Article DOI: 10.3109/14756366.2012.757223
BindingDB Entry DOI: 10.7270/Q2RV0MMK
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM246556
PNG
(3-[(2-Benzyl-1H-benzimidazol-1-yl)acetyl]benzenesu...)
Show SMILES NS(=O)(=O)c1cccc(c1)C(=O)Cn1c(Cc2ccccc2)nc2ccccc12
Show InChI InChI=1S/C22H19N3O3S/c23-29(27,28)18-10-6-9-17(14-18)21(26)15-25-20-12-5-4-11-19(20)24-22(25)13-16-7-2-1-3-8-16/h1-12,14H,13,15H2,(H2,23,27,28)
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n/an/an/a 2.50E+3n/an/an/a7.0n/a



Vilnius University



Assay Description
The thermal shift assay (TSA) measurements were performed in a Corbett Rotor-Gene 6000 (QIAGEN Rotor-Gene Q, Sydney, Australia) instrument using the ...


J Enzyme Inhib Med Chem 29: 124-31 (2014)


Article DOI: 10.3109/14756366.2012.757223
BindingDB Entry DOI: 10.7270/Q2RV0MMK
More data for this
Ligand-Target Pair
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