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Compile Data Set for Download or QSAR

Found 217 hits of kd data for polymerid = 1192   
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 1


(Homo sapiens (Human))
BDBM50163860
PNG
(CHEMBL3797893 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(N2CCCCC2)c(F)c1F
Show InChI InChI=1S/C11H12F4N2O2S/c12-6-8(14)11(20(16,18)19)9(15)7(13)10(6)17-4-2-1-3-5-17/h1-5H2,(H2,16,18,19)
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n/an/an/a 0.0290n/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA1 expressed in Escherichia coli by fluorescence-based thermal shift assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 1


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



Vilnius University Institute of Biotechnology

Curated by ChEMBL


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


Bioorg Med Chem 21: 2093-106 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 1


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



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA1 expressed in Escherichia coli by fluorescence-based thermal shift assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50429917
PNG
(CHEMBL2333816)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(F)c1F)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C12H7F4NO4S2/c13-7-9(15)12(23(17,20)21)10(16)8(14)11(7)22(18,19)6-4-2-1-3-5-6/h1-5H,(H2,17,20,21)
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n/an/an/a 0.0500n/an/an/a7.0n/a



Vilnius University Institute of Biotechnology

Curated by ChEMBL


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


Bioorg Med Chem 21: 2093-106 (2013)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50429907
PNG
(CHEMBL2333397)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(NC23CC4CC(CC(C4)C2)C3)c(F)c1F
Show InChI InChI=1S/C16H18F4N2O2S/c17-10-12(19)15(25(21,23)24)13(20)11(18)14(10)22-16-4-7-1-8(5-16)3-9(2-7)6-16/h7-9,22H,1-6H2,(H2,21,23,24)
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n/an/an/a 0.0500n/an/an/a7.0n/a



Vilnius University Institute of Biotechnology

Curated by ChEMBL


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


Bioorg Med Chem 21: 2093-106 (2013)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50429909
PNG
(CHEMBL2333409)
Show SMILES Cc1cc(C)c(CSc2c(F)c(F)c(c(F)c2F)S(N)(=O)=O)c(C)c1
Show InChI InChI=1S/C16H15F4NO2S2/c1-7-4-8(2)10(9(3)5-7)6-24-15-11(17)13(19)16(25(21,22)23)14(20)12(15)18/h4-5H,6H2,1-3H3,(H2,21,22,23)
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n/an/an/a 0.0670n/an/an/a7.0n/a



Vilnius University Institute of Biotechnology

Curated by ChEMBL


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


Bioorg Med Chem 21: 2093-106 (2013)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50429916
PNG
(CHEMBL2333402)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(Oc2ccccc2)c(F)c1F
Show InChI InChI=1S/C12H7F4NO3S/c13-7-9(15)12(21(17,18)19)10(16)8(14)11(7)20-6-4-2-1-3-5-6/h1-5H,(H2,17,18,19)
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n/an/an/a 0.100n/an/an/a7.0n/a



Vilnius University Institute of Biotechnology

Curated by ChEMBL


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


Bioorg Med Chem 21: 2093-106 (2013)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50429919
PNG
(CHEMBL2333814)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(NCCCCCC(O)=O)c(F)c1F
Show InChI InChI=1S/C12H14F4N2O4S/c13-7-9(15)12(23(17,21)22)10(16)8(14)11(7)18-5-3-1-2-4-6(19)20/h18H,1-5H2,(H,19,20)(H2,17,21,22)
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n/an/an/a 0.100n/an/an/a7.0n/a



Vilnius University Institute of Biotechnology

Curated by ChEMBL


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


Bioorg Med Chem 21: 2093-106 (2013)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50429899
PNG
(CHEMBL2333416)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1F
Show InChI InChI=1S/C8H7F4NO3S2/c9-3-5(11)8(18(13,15)16)6(12)4(10)7(3)17-2-1-14/h14H,1-2H2,(H2,13,15,16)
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n/an/an/a 0.110n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 at pH7 and 37 degC by fluorescent thermal shift assay


J Med Chem 57: 9435-46 (2014)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50429899
PNG
(CHEMBL2333416)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1F
Show InChI InChI=1S/C8H7F4NO3S2/c9-3-5(11)8(18(13,15)16)6(12)4(10)7(3)17-2-1-14/h14H,1-2H2,(H2,13,15,16)
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n/an/an/a 0.110n/an/an/a7.0n/a



Vilnius University Institute of Biotechnology

Curated by ChEMBL


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


Bioorg Med Chem 21: 2093-106 (2013)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50429918
PNG
(CHEMBL2333815)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(Sc2ccccc2)c(F)c1F
Show InChI InChI=1S/C12H7F4NO2S2/c13-7-9(15)12(21(17,18)19)10(16)8(14)11(7)20-6-4-2-1-3-5-6/h1-5H,(H2,17,18,19)
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n/an/an/a 0.130n/an/an/a7.0n/a



Vilnius University Institute of Biotechnology

Curated by ChEMBL


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


Bioorg Med Chem 21: 2093-106 (2013)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50429910
PNG
(CHEMBL2333408)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(N2CCOCC2)c(F)c1F
Show InChI InChI=1S/C10H10F4N2O3S/c11-5-7(13)10(20(15,17)18)8(14)6(12)9(5)16-1-3-19-4-2-16/h1-4H2,(H2,15,17,18)
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n/an/an/a 0.130n/an/an/a7.0n/a



Vilnius University Institute of Biotechnology

Curated by ChEMBL


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


Bioorg Med Chem 21: 2093-106 (2013)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50429913
PNG
(CHEMBL2333405)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(NCCc2ccc(O)cc2)c(F)c1F
Show InChI InChI=1S/C14H12F4N2O3S/c15-9-11(17)14(24(19,22)23)12(18)10(16)13(9)20-6-5-7-1-3-8(21)4-2-7/h1-4,20-21H,5-6H2,(H2,19,22,23)
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n/an/an/a 0.170n/an/an/a7.0n/a



Vilnius University Institute of Biotechnology

Curated by ChEMBL


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


Bioorg Med Chem 21: 2093-106 (2013)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50429900
PNG
(CHEMBL2333417)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(F)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C8H7F4NO5S2/c9-3-5(11)8(20(13,17)18)6(12)4(10)7(3)19(15,16)2-1-14/h14H,1-2H2,(H2,13,17,18)
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n/an/an/a 0.200n/an/an/a7.0n/a



Vilnius University Institute of Biotechnology

Curated by ChEMBL


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


Bioorg Med Chem 21: 2093-106 (2013)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50429914
PNG
(CHEMBL2333404)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(NCc2ccccc2)c(F)c1F
Show InChI InChI=1S/C13H10F4N2O2S/c14-8-10(16)13(22(18,20)21)11(17)9(15)12(8)19-6-7-4-2-1-3-5-7/h1-5,19H,6H2,(H2,18,20,21)
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n/an/an/a 0.200n/an/an/a7.0n/a



Vilnius University Institute of Biotechnology

Curated by ChEMBL


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


Bioorg Med Chem 21: 2093-106 (2013)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50429912
PNG
(CHEMBL2333406)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(SCCc2ccccc2)c(F)c1F
Show InChI InChI=1S/C14H11F4NO2S2/c15-9-11(17)14(23(19,20)21)12(18)10(16)13(9)22-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,19,20,21)
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n/an/an/a 0.200n/an/an/a7.0n/a



Vilnius University Institute of Biotechnology

Curated by ChEMBL


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


Bioorg Med Chem 21: 2093-106 (2013)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50429921
PNG
(CHEMBL2333419)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(SCC(O)=O)c(F)c1F
Show InChI InChI=1S/C8H5F4NO4S2/c9-3-5(11)8(19(13,16)17)6(12)4(10)7(3)18-1-2(14)15/h1H2,(H,14,15)(H2,13,16,17)
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n/an/an/a 0.200n/an/an/a7.0n/a



Vilnius University Institute of Biotechnology

Curated by ChEMBL


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


Bioorg Med Chem 21: 2093-106 (2013)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50429900
PNG
(CHEMBL2333417)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(F)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C8H7F4NO5S2/c9-3-5(11)8(20(13,17)18)6(12)4(10)7(3)19(15,16)2-1-14/h14H,1-2H2,(H2,13,17,18)
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n/an/an/a 0.200n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 at pH7 and 37 degC by fluorescent thermal shift assay


J Med Chem 57: 9435-46 (2014)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50429911
PNG
(CHEMBL2333407)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(F)c1F)S(=O)(=O)CCc1ccccc1
Show InChI InChI=1S/C14H11F4NO4S2/c15-9-11(17)14(25(19,22)23)12(18)10(16)13(9)24(20,21)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,19,22,23)
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n/an/an/a 0.25n/an/an/a7.0n/a



Vilnius University Institute of Biotechnology

Curated by ChEMBL


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


Bioorg Med Chem 21: 2093-106 (2013)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50429915
PNG
(CHEMBL2333403)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(SCc2ccccc2)c(F)c1F
Show InChI InChI=1S/C13H9F4NO2S2/c14-8-10(16)13(22(18,19)20)11(17)9(15)12(8)21-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,18,19,20)
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n/an/an/a 0.25n/an/an/a7.0n/a



Vilnius University Institute of Biotechnology

Curated by ChEMBL


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


Bioorg Med Chem 21: 2093-106 (2013)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50429906
PNG
(CHEMBL2333398)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(SC2=S=Nn3c2nc2ccccc32)c(F)c1F
Show InChI InChI=1S/C14H6F4N4O2S3/c15-7-9(17)12(27(19,23)24)10(18)8(16)11(7)25-14-13-20-5-3-1-2-4-6(5)22(13)21-26-14/h1-4H,(H2,19,23,24)
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n/an/an/a 0.400n/an/an/a7.0n/a



Vilnius University Institute of Biotechnology

Curated by ChEMBL


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


Bioorg Med Chem 21: 2093-106 (2013)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50429920
PNG
(CHEMBL2333420)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(SCCC(O)=O)c(F)c1F
Show InChI InChI=1S/C9H7F4NO4S2/c10-4-6(12)9(20(14,17)18)7(13)5(11)8(4)19-2-1-3(15)16/h1-2H2,(H,15,16)(H2,14,17,18)
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n/an/an/a 0.400n/an/an/a7.0n/a



Vilnius University Institute of Biotechnology

Curated by ChEMBL


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


Bioorg Med Chem 21: 2093-106 (2013)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(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 0.480n/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA1 expressed in Escherichia coli by fluorescence-based thermal shift assay


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50429908
PNG
(CHEMBL2333411)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(Sc2nc3ccccc3s2)c(F)c1F
Show InChI InChI=1S/C13H6F4N2O2S3/c14-7-9(16)12(24(18,20)21)10(17)8(15)11(7)23-13-19-5-3-1-2-4-6(5)22-13/h1-4H,(H2,18,20,21)
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n/an/an/a 1.10n/an/an/a7.0n/a



Vilnius University Institute of Biotechnology

Curated by ChEMBL


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


Bioorg Med Chem 21: 2093-106 (2013)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(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 1.67n/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)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(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 1.90n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase-1 by thermal shift assay


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

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50429925
PNG
(2,3,4,5,6-Pentafluorobenzenesulfonamide | CHEMBL23...)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
Show InChI InChI=1S/C6H2F5NO2S/c7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9/h(H2,12,13,14)
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n/an/an/a 2.20n/an/an/a7.0n/a



Vilnius University Institute of Biotechnology

Curated by ChEMBL


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


Bioorg Med Chem 21: 2093-106 (2013)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50429901
PNG
(2,3,5,6-Tetrafluorobenzenesulfonamide | CHEMBL2333...)
Show SMILES NS(=O)(=O)c1c(F)c(F)cc(F)c1F
Show InChI InChI=1S/C6H3F4NO2S/c7-2-1-3(8)5(10)6(4(2)9)14(11,12)13/h1H,(H2,11,12,13)
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n/an/an/a 2.40n/an/an/a7.0n/a



Vilnius University Institute of Biotechnology

Curated by ChEMBL


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


Bioorg Med Chem 21: 2093-106 (2013)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50429902
PNG
(CHEMBL2333410)
Show SMILES Cc1cc(C)nc(Sc2c(F)c(F)c(c(F)c2F)S(N)(=O)=O)n1
Show InChI InChI=1S/C12H9F4N3O2S2/c1-4-3-5(2)19-12(18-4)22-10-6(13)8(15)11(23(17,20)21)9(16)7(10)14/h3H,1-2H3,(H2,17,20,21)
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n/an/an/a 2.5n/an/an/a7.0n/a



Vilnius University Institute of Biotechnology

Curated by ChEMBL


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


Bioorg Med Chem 21: 2093-106 (2013)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(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 2.60n/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA1 expressed in Escherichia coli after 30 secs by surface plasmon resonance assay


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM246561
PNG
(2-Chloro-4-[(2-propyl-1H-benzimidazol-1-yl)acetyl]...)
Show SMILES CCCc1nc2ccccc2n1CC(=O)c1ccc(c(Cl)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)12-8-9-17(13(19)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 2.86n/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)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(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 3.30n/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA1 expressed in Escherichia coli by fluorescence-based thermal shift assay


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM246564
PNG
(4-[(2-Butyl-1H-benzimidazol-1-yl)acetyl]-2-chlorob...)
Show SMILES CCCCc1nc2ccccc2n1CC(=O)c1ccc(c(Cl)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)13-9-10-18(14(20)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 3.33n/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)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(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 3.57n/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)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50429923
PNG
(CHEMBL2333415)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(N=NCc2ccccc2)c(F)c1F
Show InChI InChI=1S/C13H9F4N3O2S/c14-8-10(16)13(23(18,21)22)11(17)9(15)12(8)20-19-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,18,21,22)
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n/an/an/a 4n/an/an/a7.0n/a



Vilnius University Institute of Biotechnology

Curated by ChEMBL


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


Bioorg Med Chem 21: 2093-106 (2013)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM246566
PNG
(4-[(2-Isopropyl-1H-benzimidazol-1-yl)acetyl]benzen...)
Show SMILES CC(C)c1nc2ccccc2n1CC(=O)c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C18H19N3O3S/c1-12(2)18-20-15-5-3-4-6-16(15)21(18)11-17(22)13-7-9-14(10-8-13)25(19,23)24/h3-10,12H,11H2,1-2H3,(H2,19,23,24)
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n/an/an/a 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)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50429904
PNG
(4-Propylthiobenzenesulfonamide | CHEMBL2333400)
Show SMILES CCCSc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C9H13NO2S2/c1-2-7-13-8-3-5-9(6-4-8)14(10,11)12/h3-6H,2,7H2,1H3,(H2,10,11,12)
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n/an/an/a 4.5n/an/an/a7.0n/a



Vilnius University Institute of Biotechnology

Curated by ChEMBL


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


Bioorg Med Chem 21: 2093-106 (2013)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(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 4.76n/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)

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 5n/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA1 expressed in Escherichia coli by fluorescence-based thermal shift assay


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM246567
PNG
(2-Chloro-4-[(2-isopropyl-1H-benzimidazol-1-yl)acet...)
Show SMILES CC(C)c1nc2ccccc2n1CC(=O)c1ccc(c(Cl)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)12-7-8-17(13(19)9-12)26(20,24)25/h3-9,11H,10H2,1-2H3,(H2,20,24,25)
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n/an/an/a 5n/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)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50429903
PNG
(4-[(2-Phenylethyl)Thio]Benzenesulfonamide | CHEMBL...)
Show SMILES NS(=O)(=O)c1ccc(SCCc2ccccc2)cc1
Show InChI InChI=1S/C14H15NO2S2/c15-19(16,17)14-8-6-13(7-9-14)18-11-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H2,15,16,17)
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n/an/an/a 5n/an/an/a7.0n/a



Vilnius University Institute of Biotechnology

Curated by ChEMBL


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


Bioorg Med Chem 21: 2093-106 (2013)

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)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(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 6.67n/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)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50380147
PNG
(CHEMBL2011158)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)CSc1ccccc1
Show InChI InChI=1S/C14H13NO3S2/c15-20(17,18)13-8-6-11(7-9-13)14(16)10-19-12-4-2-1-3-5-12/h1-9H,10H2,(H2,15,17,18)
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n/an/an/a 6.70n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase-1 by thermal shift assay


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

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50329764
PNG
(4-({[6-chloro-5-formyl-2-(methylsulfanyl)pyrimidin...)
Show SMILES CSc1nc(Cl)c(C=O)c(NCc2ccc(cc2)S(N)(=O)=O)n1
Show InChI InChI=1S/C13H13ClN4O3S2/c1-22-13-17-11(14)10(7-19)12(18-13)16-6-8-2-4-9(5-3-8)23(15,20)21/h2-5,7H,6H2,1H3,(H2,15,20,21)(H,16,17,18)
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n/an/an/a 7n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay


Bioorg Med Chem 18: 7413-21 (2010)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM246560
PNG
(4-[(2-Propyl-1H-benzimidazol-1-yl)acetyl]benzenesu...)
Show SMILES CCCc1nc2ccccc2n1CC(=O)c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C18H19N3O3S/c1-2-5-18-20-15-6-3-4-7-16(15)21(18)12-17(22)13-8-10-14(11-9-13)25(19,23)24/h3-4,6-11H,2,5,12H2,1H3,(H2,19,23,24)
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n/an/an/a 7.14n/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)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50429924
PNG
(CHEMBL2333414)
Show SMILES NNc1c(F)c(F)c(c(F)c1F)S(N)(=O)=O
Show InChI InChI=1S/C6H5F4N3O2S/c7-1-3(9)6(16(12,14)15)4(10)2(8)5(1)13-11/h13H,11H2,(H2,12,14,15)
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n/an/an/a 8.30n/an/an/a7.0n/a



Vilnius University Institute of Biotechnology

Curated by ChEMBL


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


Bioorg Med Chem 21: 2093-106 (2013)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(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 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)

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)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(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 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)

More data for this
Ligand-Target Pair
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