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9 similar compounds to monomer 50329832

Compile data set for download or QSAR
Wt: 439.9
BDBM50329822
Wt: 377.8
BDBM50329823
Wt: 391.8
BDBM50329824
Wt: 405.8
BDBM50329825
Wt: 391.8
BDBM50329826
Wt: 405.8
BDBM50329827
Wt: 395.8
BDBM50329829
Wt: 379.8
BDBM50329830
Wt: 363.8
BDBM50329831

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 107 hits for monomerid = 50329822,50329823,50329824,50329825,50329826,50329827,50329829,50329830,50329831   
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 2


(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/an/an/an/a 3.80E+5n/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)


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


(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/an/an/an/a 2.00E+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)


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))
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/an/an/an/a 1.00E+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)


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))
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/an/an/an/a 8.30E+4n/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)


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))
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))
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))
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 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 1


(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 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))
BDBM50329824
PNG
(2-Chloro-5-[(2-propyl-1H-benzimidazol-1-yl)acetyl]...)
Show SMILES CCCc1nc2ccccc2n1CC(=O)c1ccc(Cl)c(c1)S(N)(=O)=O
Show InChI InChI=1S/C18H18ClN3O3S/c1-2-5-18-21-14-6-3-4-7-15(14)22(18)11-16(23)12-8-9-13(19)17(10-12)26(20,24)25/h3-4,6-10H,2,5,11H2,1H3,(H2,20,24,25)
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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))
BDBM50329825
PNG
(5-[(2-Butyl-1H-benzimidazol-1-yl)acetyl]-2-chlorob...)
Show SMILES CCCCc1nc2ccccc2n1CC(=O)c1ccc(Cl)c(c1)S(N)(=O)=O
Show InChI InChI=1S/C19H20ClN3O3S/c1-2-3-8-19-22-15-6-4-5-7-16(15)23(19)12-17(24)13-9-10-14(20)18(11-13)27(21,25)26/h4-7,9-11H,2-3,8,12H2,1H3,(H2,21,25,26)
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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))
BDBM50329826
PNG
(2-Chloro-5-[(2-isopropyl-1H-benzimidazol-1-yl)acet...)
Show SMILES CC(C)c1nc2ccccc2n1CC(=O)c1ccc(Cl)c(c1)S(N)(=O)=O
Show InChI InChI=1S/C18H18ClN3O3S/c1-11(2)18-21-14-5-3-4-6-15(14)22(18)10-16(23)12-7-8-13(19)17(9-12)26(20,24)25/h3-9,11H,10H2,1-2H3,(H2,20,24,25)
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n/an/an/a 4.54E+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))
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 3.33E+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 1


(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 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 2


(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 2.00E+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 2


(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 1.00E+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 2


(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 1.56E+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
3D
3D Structure (docked)
Carbonic anhydrase 2


(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 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
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50329824
PNG
(2-Chloro-5-[(2-propyl-1H-benzimidazol-1-yl)acetyl]...)
Show SMILES CCCc1nc2ccccc2n1CC(=O)c1ccc(Cl)c(c1)S(N)(=O)=O
Show InChI InChI=1S/C18H18ClN3O3S/c1-2-5-18-21-14-6-3-4-7-15(14)22(18)11-16(23)12-8-9-13(19)17(10-12)26(20,24)25/h3-4,6-10H,2,5,11H2,1H3,(H2,20,24,25)
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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
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50329825
PNG
(5-[(2-Butyl-1H-benzimidazol-1-yl)acetyl]-2-chlorob...)
Show SMILES CCCCc1nc2ccccc2n1CC(=O)c1ccc(Cl)c(c1)S(N)(=O)=O
Show InChI InChI=1S/C19H20ClN3O3S/c1-2-3-8-19-22-15-6-4-5-7-16(15)23(19)12-17(24)13-9-10-14(20)18(11-13)27(21,25)26/h4-7,9-11H,2-3,8,12H2,1H3,(H2,21,25,26)
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n/an/an/a 454n/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
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50329826
PNG
(2-Chloro-5-[(2-isopropyl-1H-benzimidazol-1-yl)acet...)
Show SMILES CC(C)c1nc2ccccc2n1CC(=O)c1ccc(Cl)c(c1)S(N)(=O)=O
Show InChI InChI=1S/C18H18ClN3O3S/c1-11(2)18-21-14-5-3-4-6-15(14)22(18)10-16(23)12-7-8-13(19)17(9-12)26(20,24)25/h3-9,11H,10H2,1-2H3,(H2,20,24,25)
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n/an/an/a 667n/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
3D
3D Structure (docked)
Carbonic anhydrase 2


(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 384n/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 2


(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 1.00E+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
3D
3D Structure (docked)
Carbonic anhydrase 7


(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 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
Carbonic anhydrase 7


(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 400n/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 7


(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 3.33E+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 7


(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 1.67E+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 7


(Homo sapiens (Human))
BDBM50329824
PNG
(2-Chloro-5-[(2-propyl-1H-benzimidazol-1-yl)acetyl]...)
Show SMILES CCCc1nc2ccccc2n1CC(=O)c1ccc(Cl)c(c1)S(N)(=O)=O
Show InChI InChI=1S/C18H18ClN3O3S/c1-2-5-18-21-14-6-3-4-7-15(14)22(18)11-16(23)12-8-9-13(19)17(10-12)26(20,24)25/h3-4,6-10H,2,5,11H2,1H3,(H2,20,24,25)
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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
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50329825
PNG
(5-[(2-Butyl-1H-benzimidazol-1-yl)acetyl]-2-chlorob...)
Show SMILES CCCCc1nc2ccccc2n1CC(=O)c1ccc(Cl)c(c1)S(N)(=O)=O
Show InChI InChI=1S/C19H20ClN3O3S/c1-2-3-8-19-22-15-6-4-5-7-16(15)23(19)12-17(24)13-9-10-14(20)18(11-13)27(21,25)26/h4-7,9-11H,2-3,8,12H2,1H3,(H2,21,25,26)
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n/an/an/a 3.33E+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 7


(Homo sapiens (Human))
BDBM50329826
PNG
(2-Chloro-5-[(2-isopropyl-1H-benzimidazol-1-yl)acet...)
Show SMILES CC(C)c1nc2ccccc2n1CC(=O)c1ccc(Cl)c(c1)S(N)(=O)=O
Show InChI InChI=1S/C18H18ClN3O3S/c1-11(2)18-21-14-5-3-4-6-15(14)22(18)10-16(23)12-7-8-13(19)17(9-12)26(20,24)25/h3-9,11H,10H2,1-2H3,(H2,20,24,25)
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n/an/an/a 2.00E+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 7


(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 1.00E+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 7


(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 1.67E+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))
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 6.25E+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))
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 5.56E+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))
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 12


(Homo sapiens (Human))
BDBM50329824
PNG
(2-Chloro-5-[(2-propyl-1H-benzimidazol-1-yl)acetyl]...)
Show SMILES CCCc1nc2ccccc2n1CC(=O)c1ccc(Cl)c(c1)S(N)(=O)=O
Show InChI InChI=1S/C18H18ClN3O3S/c1-2-5-18-21-14-6-3-4-7-15(14)22(18)11-16(23)12-8-9-13(19)17(10-12)26(20,24)25/h3-4,6-10H,2,5,11H2,1H3,(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 12


(Homo sapiens (Human))
BDBM50329825
PNG
(5-[(2-Butyl-1H-benzimidazol-1-yl)acetyl]-2-chlorob...)
Show SMILES CCCCc1nc2ccccc2n1CC(=O)c1ccc(Cl)c(c1)S(N)(=O)=O
Show InChI InChI=1S/C19H20ClN3O3S/c1-2-3-8-19-22-15-6-4-5-7-16(15)23(19)12-17(24)13-9-10-14(20)18(11-13)27(21,25)26/h4-7,9-11H,2-3,8,12H2,1H3,(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 12


(Homo sapiens (Human))
BDBM50329826
PNG
(2-Chloro-5-[(2-isopropyl-1H-benzimidazol-1-yl)acet...)
Show SMILES CC(C)c1nc2ccccc2n1CC(=O)c1ccc(Cl)c(c1)S(N)(=O)=O
Show InChI InChI=1S/C18H18ClN3O3S/c1-11(2)18-21-14-5-3-4-6-15(14)22(18)10-16(23)12-7-8-13(19)17(9-12)26(20,24)25/h3-9,11H,10H2,1-2H3,(H2,20,24,25)
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n/an/an/a 588n/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))
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 2.00E+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))
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 1.43E+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))
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 400n/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))
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 333n/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))
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 1.00E+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 13 (CA XIII)


(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 400n/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))
BDBM50329824
PNG
(2-Chloro-5-[(2-propyl-1H-benzimidazol-1-yl)acetyl]...)
Show SMILES CCCc1nc2ccccc2n1CC(=O)c1ccc(Cl)c(c1)S(N)(=O)=O
Show InChI InChI=1S/C18H18ClN3O3S/c1-2-5-18-21-14-6-3-4-7-15(14)22(18)11-16(23)12-8-9-13(19)17(10-12)26(20,24)25/h3-4,6-10H,2,5,11H2,1H3,(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))
BDBM50329825
PNG
(5-[(2-Butyl-1H-benzimidazol-1-yl)acetyl]-2-chlorob...)
Show SMILES CCCCc1nc2ccccc2n1CC(=O)c1ccc(Cl)c(c1)S(N)(=O)=O
Show InChI InChI=1S/C19H20ClN3O3S/c1-2-3-8-19-22-15-6-4-5-7-16(15)23(19)12-17(24)13-9-10-14(20)18(11-13)27(21,25)26/h4-7,9-11H,2-3,8,12H2,1H3,(H2,21,25,26)
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n/an/an/a 400n/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))
BDBM50329826
PNG
(2-Chloro-5-[(2-isopropyl-1H-benzimidazol-1-yl)acet...)
Show SMILES CC(C)c1nc2ccccc2n1CC(=O)c1ccc(Cl)c(c1)S(N)(=O)=O
Show InChI InChI=1S/C18H18ClN3O3S/c1-11(2)18-21-14-5-3-4-6-15(14)22(18)10-16(23)12-7-8-13(19)17(9-12)26(20,24)25/h3-9,11H,10H2,1-2H3,(H2,20,24,25)
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n/an/an/a 370n/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))
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 7


(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 310n/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
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