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PubMed code 26319622

Compile data set for download or QSAR
Found 12 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM10884
PNG
((2S,4S)-4-(ethylamino)-2-methyl-1,1-dioxo-2H,3H,4H...)
Show SMILES CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(cc12)S(N)(=O)=O |r|
Show InChI InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8-/m0/s1
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3.5n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase-12 expressed in Escherichia coli incubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 23: 6223-7 (2015)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50030564
PNG
(CHEMBL3354132)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NC(=O)NCCc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C16H19N3O5S2/c1-12-2-6-15(7-3-12)26(23,24)19-16(20)18-11-10-13-4-8-14(9-5-13)25(17,21)22/h2-9H,10-11H2,1H3,(H2,17,21,22)(H2,18,19,20)
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3.80n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase-2 expressed in Escherichia coli incubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 23: 6223-7 (2015)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50030618
PNG
(CHEMBL3354135)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(F)cc2)cc1
Show InChI InChI=1S/C15H16FN3O5S2/c16-12-3-7-14(8-4-12)26(23,24)19-15(20)18-10-9-11-1-5-13(6-2-11)25(17,21)22/h1-8H,9-10H2,(H2,17,21,22)(H2,18,19,20)
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5.80n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase-2 expressed in Escherichia coli incubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 23: 6223-7 (2015)

More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50030564
PNG
(CHEMBL3354132)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NC(=O)NCCc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C16H19N3O5S2/c1-12-2-6-15(7-3-12)26(23,24)19-16(20)18-11-10-13-4-8-14(9-5-13)25(17,21)22/h2-9H,10-11H2,1H3,(H2,17,21,22)(H2,18,19,20)
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6n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase-12 expressed in Escherichia coli incubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 23: 6223-7 (2015)

More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50030618
PNG
(CHEMBL3354135)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(F)cc2)cc1
Show InChI InChI=1S/C15H16FN3O5S2/c16-12-3-7-14(8-4-12)26(23,24)19-15(20)18-10-9-11-1-5-13(6-2-11)25(17,21)22/h1-8H,9-10H2,(H2,17,21,22)(H2,18,19,20)
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6.80n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase-12 expressed in Escherichia coli incubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 23: 6223-7 (2015)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM10884
PNG
((2S,4S)-4-(ethylamino)-2-methyl-1,1-dioxo-2H,3H,4H...)
Show SMILES CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(cc12)S(N)(=O)=O |r|
Show InChI InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8-/m0/s1
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9n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase-2 expressed in Escherichia coli incubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 23: 6223-7 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50030564
PNG
(CHEMBL3354132)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NC(=O)NCCc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C16H19N3O5S2/c1-12-2-6-15(7-3-12)26(23,24)19-16(20)18-11-10-13-4-8-14(9-5-13)25(17,21)22/h2-9H,10-11H2,1H3,(H2,17,21,22)(H2,18,19,20)
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9.20n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase-9 expressed in Escherichia coli incubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 23: 6223-7 (2015)

More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM10884
PNG
((2S,4S)-4-(ethylamino)-2-methyl-1,1-dioxo-2H,3H,4H...)
Show SMILES CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(cc12)S(N)(=O)=O |r|
Show InChI InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8-/m0/s1
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52n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase-9 expressed in Escherichia coli incubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 23: 6223-7 (2015)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50030564
PNG
(CHEMBL3354132)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NC(=O)NCCc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C16H19N3O5S2/c1-12-2-6-15(7-3-12)26(23,24)19-16(20)18-11-10-13-4-8-14(9-5-13)25(17,21)22/h2-9H,10-11H2,1H3,(H2,17,21,22)(H2,18,19,20)
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67n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase-1 expressed in Escherichia coli incubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 23: 6223-7 (2015)

More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50030618
PNG
(CHEMBL3354135)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(F)cc2)cc1
Show InChI InChI=1S/C15H16FN3O5S2/c16-12-3-7-14(8-4-12)26(23,24)19-15(20)18-10-9-11-1-5-13(6-2-11)25(17,21)22/h1-8H,9-10H2,(H2,17,21,22)(H2,18,19,20)
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68n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase-9 expressed in Escherichia coli incubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 23: 6223-7 (2015)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50030618
PNG
(CHEMBL3354135)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(F)cc2)cc1
Show InChI InChI=1S/C15H16FN3O5S2/c16-12-3-7-14(8-4-12)26(23,24)19-15(20)18-10-9-11-1-5-13(6-2-11)25(17,21)22/h1-8H,9-10H2,(H2,17,21,22)(H2,18,19,20)
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83n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase-1 expressed in Escherichia coli incubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 23: 6223-7 (2015)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM10884
PNG
((2S,4S)-4-(ethylamino)-2-methyl-1,1-dioxo-2H,3H,4H...)
Show SMILES CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(cc12)S(N)(=O)=O |r|
Show InChI InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8-/m0/s1
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>5.00E+4n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase-1 expressed in Escherichia coli incubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 23: 6223-7 (2015)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%