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PubMed code 22668600

Compile Data Set for Download or QSAR

Found 200 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 9


(Homo sapiens (Human))
BDBM50428376
PNG
(CHEMBL2333963 | Isopropyl 2,4-Dihydroxybenzoate)
Show SMILES CC(C)OC(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C10H12O4/c1-6(2)14-10(13)8-4-3-7(11)5-9(8)12/h3-6,11-12H,1-2H3
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310n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1564-9 (2013)


Article DOI: 10.1016/j.bmc.2012.05.019
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50428388
PNG
(CHEMBL2074640)
Show SMILES CCOC(=O)\C=C\c1ccc(O)cc1
Show InChI InChI=1S/C11H12O3/c1-2-14-11(13)8-5-9-3-6-10(12)7-4-9/h3-8,12H,2H2,1H3/b8-5+
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320n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1564-9 (2013)


Article DOI: 10.1016/j.bmc.2012.05.019
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50428382
PNG
(CHEMBL2333960)
Show SMILES Cc1cc(C)[n+](c(C)c1)-c1cccc(O)c1
Show InChI InChI=1S/C14H15NO/c1-10-7-11(2)15(12(3)8-10)13-5-4-6-14(16)9-13/h4-9H,1-3H3/p+1
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320n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1564-9 (2013)


Article DOI: 10.1016/j.bmc.2012.05.019
More data for this
Ligand-Target Pair
Carbonic Anhydrase XIV


(Homo sapiens (Human))
BDBM50428376
PNG
(CHEMBL2333963 | Isopropyl 2,4-Dihydroxybenzoate)
Show SMILES CC(C)OC(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C10H12O4/c1-6(2)14-10(13)8-4-3-7(11)5-9(8)12/h3-6,11-12H,1-2H3
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330n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1564-9 (2013)


Article DOI: 10.1016/j.bmc.2012.05.019
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50428376
PNG
(CHEMBL2333963 | Isopropyl 2,4-Dihydroxybenzoate)
Show SMILES CC(C)OC(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C10H12O4/c1-6(2)14-10(13)8-4-3-7(11)5-9(8)12/h3-6,11-12H,1-2H3
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390n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1564-9 (2013)


Article DOI: 10.1016/j.bmc.2012.05.019
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50428382
PNG
(CHEMBL2333960)
Show SMILES Cc1cc(C)[n+](c(C)c1)-c1cccc(O)c1
Show InChI InChI=1S/C14H15NO/c1-10-7-11(2)15(12(3)8-10)13-5-4-6-14(16)9-13/h4-9H,1-3H3/p+1
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390n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1564-9 (2013)


Article DOI: 10.1016/j.bmc.2012.05.019
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50428385
PNG
(CHEMBL2333958)
Show SMILES Cc1cc(C)[n+](CCc2ccccc2-c2ccccc2)c(C)c1
Show InChI InChI=1S/C22H24N/c1-17-15-18(2)23(19(3)16-17)14-13-21-11-7-8-12-22(21)20-9-5-4-6-10-20/h4-12,15-16H,13-14H2,1-3H3/q+1
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400n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1564-9 (2013)


Article DOI: 10.1016/j.bmc.2012.05.019
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50428393
PNG
(CHEMBL2333589 | Isopropyl 3,4-Dihydroxybenzoate)
Show SMILES CC(C)OC(=O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C10H12O4/c1-6(2)14-10(13)7-3-4-8(11)9(12)5-7/h3-6,11-12H,1-2H3
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420n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1564-9 (2013)


Article DOI: 10.1016/j.bmc.2012.05.019
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50428381
PNG
(CHEMBL2333961)
Show SMILES Cc1cc(C)[n+](c(C)c1)-c1cc(O)ccc1Cl |(71.56,-44.69,;72.9,-45.46,;74.23,-44.69,;75.56,-45.45,;76.89,-44.68,;75.57,-47,;74.23,-47.78,;74.23,-49.32,;72.9,-47.01,;76.9,-47.77,;78.22,-47,;79.56,-47.76,;80.89,-46.98,;79.56,-49.31,;78.23,-50.08,;76.9,-49.31,;75.56,-50.08,)|
Show InChI InChI=1S/C14H14ClNO/c1-9-6-10(2)16(11(3)7-9)14-8-12(17)4-5-13(14)15/h4-8H,1-3H3/p+1
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490n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1564-9 (2013)


Article DOI: 10.1016/j.bmc.2012.05.019
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50428388
PNG
(CHEMBL2074640)
Show SMILES CCOC(=O)\C=C\c1ccc(O)cc1
Show InChI InChI=1S/C11H12O3/c1-2-14-11(13)8-5-9-3-6-10(12)7-4-9/h3-8,12H,2H2,1H3/b8-5+
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490n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1564-9 (2013)


Article DOI: 10.1016/j.bmc.2012.05.019
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50428381
PNG
(CHEMBL2333961)
Show SMILES Cc1cc(C)[n+](c(C)c1)-c1cc(O)ccc1Cl |(71.56,-44.69,;72.9,-45.46,;74.23,-44.69,;75.56,-45.45,;76.89,-44.68,;75.57,-47,;74.23,-47.78,;74.23,-49.32,;72.9,-47.01,;76.9,-47.77,;78.22,-47,;79.56,-47.76,;80.89,-46.98,;79.56,-49.31,;78.23,-50.08,;76.9,-49.31,;75.56,-50.08,)|
Show InChI InChI=1S/C14H14ClNO/c1-9-6-10(2)16(11(3)7-9)14-8-12(17)4-5-13(14)15/h4-8H,1-3H3/p+1
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500n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1564-9 (2013)


Article DOI: 10.1016/j.bmc.2012.05.019
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50428376
PNG
(CHEMBL2333963 | Isopropyl 2,4-Dihydroxybenzoate)
Show SMILES CC(C)OC(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C10H12O4/c1-6(2)14-10(13)8-4-3-7(11)5-9(8)12/h3-6,11-12H,1-2H3
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500n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1564-9 (2013)


Article DOI: 10.1016/j.bmc.2012.05.019
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50428376
PNG
(CHEMBL2333963 | Isopropyl 2,4-Dihydroxybenzoate)
Show SMILES CC(C)OC(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C10H12O4/c1-6(2)14-10(13)8-4-3-7(11)5-9(8)12/h3-6,11-12H,1-2H3
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510n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1564-9 (2013)


Article DOI: 10.1016/j.bmc.2012.05.019
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50428377
PNG
(CHEMBL466810 | Ethyl 2,4-Dihydroxybenzoate)
Show SMILES CCOC(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C9H10O4/c1-2-13-9(12)7-4-3-6(10)5-8(7)11/h3-5,10-11H,2H2,1H3
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520n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1564-9 (2013)


Article DOI: 10.1016/j.bmc.2012.05.019
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50362849
PNG
(CHEMBL1940391)
Show SMILES CC(C)OC(=O)\C=C\c1ccc(O)cc1
Show InChI InChI=1S/C12H14O3/c1-9(2)15-12(14)8-5-10-3-6-11(13)7-4-10/h3-9,13H,1-2H3/b8-5+
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520n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1564-9 (2013)


Article DOI: 10.1016/j.bmc.2012.05.019
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50428395
PNG
(CHEMBL2333588 | Isopropyl 2,6-Dihydroxybenzoate)
Show SMILES CC(C)OC(=O)c1c(O)cccc1O
Show InChI InChI=1S/C10H12O4/c1-6(2)14-10(13)9-7(11)4-3-5-8(9)12/h3-6,11-12H,1-2H3
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530n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1564-9 (2013)


Article DOI: 10.1016/j.bmc.2012.05.019
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50362849
PNG
(CHEMBL1940391)
Show SMILES CC(C)OC(=O)\C=C\c1ccc(O)cc1
Show InChI InChI=1S/C12H14O3/c1-9(2)15-12(14)8-5-10-3-6-11(13)7-4-10/h3-9,13H,1-2H3/b8-5+
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540n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1564-9 (2013)


Article DOI: 10.1016/j.bmc.2012.05.019
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50428382
PNG
(CHEMBL2333960)
Show SMILES Cc1cc(C)[n+](c(C)c1)-c1cccc(O)c1
Show InChI InChI=1S/C14H15NO/c1-10-7-11(2)15(12(3)8-10)13-5-4-6-14(16)9-13/h4-9H,1-3H3/p+1
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540n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1564-9 (2013)


Article DOI: 10.1016/j.bmc.2012.05.019
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50428376
PNG
(CHEMBL2333963 | Isopropyl 2,4-Dihydroxybenzoate)
Show SMILES CC(C)OC(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C10H12O4/c1-6(2)14-10(13)8-4-3-7(11)5-9(8)12/h3-6,11-12H,1-2H3
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540n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1564-9 (2013)


Article DOI: 10.1016/j.bmc.2012.05.019
More data for this
Ligand-Target Pair
Carbonic Anhydrase XIV


(Homo sapiens (Human))
BDBM50336492
PNG
(2,6-dimethoxybenzoic acid | CHEMBL488609)
Show SMILES COc1cccc(OC)c1C(O)=O
Show InChI InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)
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550n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1564-9 (2013)


Article DOI: 10.1016/j.bmc.2012.05.019
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50428396
PNG
(CHEMBL2333587 | Ethyl 2,6-Dihydroxybenzoate)
Show SMILES CCOC(=O)c1c(O)cccc1O
Show InChI InChI=1S/C9H10O4/c1-2-13-9(12)8-6(10)4-3-5-7(8)11/h3-5,10-11H,2H2,1H3
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560n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1564-9 (2013)


Article DOI: 10.1016/j.bmc.2012.05.019
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50428373
PNG
(CHEMBL2333585 | Isopropyl 2,5-Dihydroxybenzoate)
Show SMILES CC(C)OC(=O)c1cc(O)ccc1O
Show InChI InChI=1S/C10H12O4/c1-6(2)14-10(13)8-5-7(11)3-4-9(8)12/h3-6,11-12H,1-2H3
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580n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1564-9 (2013)


Article DOI: 10.1016/j.bmc.2012.05.019
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50242283
PNG
(3,4-dihydroxymethylbenzoate | CHEMBL486027 | Methy...)
Show SMILES COC(=O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C8H8O4/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,9-10H,1H3
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580n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1564-9 (2013)


Article DOI: 10.1016/j.bmc.2012.05.019
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50428388
PNG
(CHEMBL2074640)
Show SMILES CCOC(=O)\C=C\c1ccc(O)cc1
Show InChI InChI=1S/C11H12O3/c1-2-14-11(13)8-5-9-3-6-10(12)7-4-9/h3-8,12H,2H2,1H3/b8-5+
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610n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1564-9 (2013)


Article DOI: 10.1016/j.bmc.2012.05.019
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50428394
PNG
(CHEMBL486216 | Ethyl 3,4-Dihydroxybenzoate)
Show SMILES CCOC(=O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C9H10O4/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5,10-11H,2H2,1H3
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610n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1564-9 (2013)


Article DOI: 10.1016/j.bmc.2012.05.019
More data for this
Ligand-Target Pair
Carbonic Anhydrase XIV


(Homo sapiens (Human))
BDBM50336489
PNG
(1,2,4-trimethoxybenzene | CHEMBL1668605)
Show SMILES COc1ccc(OC)c(OC)c1
Show InChI InChI=1S/C9H12O3/c1-10-7-4-5-8(11-2)9(6-7)12-3/h4-6H,1-3H3
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630n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1564-9 (2013)


Article DOI: 10.1016/j.bmc.2012.05.019
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50428377
PNG
(CHEMBL466810 | Ethyl 2,4-Dihydroxybenzoate)
Show SMILES CCOC(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C9H10O4/c1-2-13-9(12)7-4-3-6(10)5-8(7)11/h3-5,10-11H,2H2,1H3
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630n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1564-9 (2013)


Article DOI: 10.1016/j.bmc.2012.05.019
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50428394
PNG
(CHEMBL486216 | Ethyl 3,4-Dihydroxybenzoate)
Show SMILES CCOC(=O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C9H10O4/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5,10-11H,2H2,1H3
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650n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1564-9 (2013)


Article DOI: 10.1016/j.bmc.2012.05.019
More data for this
Ligand-Target Pair
Carbonic Anhydrase XIV


(Homo sapiens (Human))
BDBM50336490
PNG
(3,5-DIHYDROXYBENZOATE | 3,5-Dihydroxy-benzoic acid...)
Show SMILES OC(=O)c1cc(O)cc(O)c1
Show InChI InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11)
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650n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1564-9 (2013)


Article DOI: 10.1016/j.bmc.2012.05.019
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50428391
PNG
(CHEMBL448695 | Ethyl 3,5-Dihydroxybenzoate)
Show SMILES CCOC(=O)c1cc(O)cc(O)c1
Show InChI InChI=1S/C9H10O4/c1-2-13-9(12)6-3-7(10)5-8(11)4-6/h3-5,10-11H,2H2,1H3
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660n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1564-9 (2013)


Article DOI: 10.1016/j.bmc.2012.05.019
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50428396
PNG
(CHEMBL2333587 | Ethyl 2,6-Dihydroxybenzoate)
Show SMILES CCOC(=O)c1c(O)cccc1O
Show InChI InChI=1S/C9H10O4/c1-2-13-9(12)8-6(10)4-3-5-7(8)11/h3-5,10-11H,2H2,1H3
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670n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1564-9 (2013)


Article DOI: 10.1016/j.bmc.2012.05.019
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50428382
PNG
(CHEMBL2333960)
Show SMILES Cc1cc(C)[n+](c(C)c1)-c1cccc(O)c1
Show InChI InChI=1S/C14H15NO/c1-10-7-11(2)15(12(3)8-10)13-5-4-6-14(16)9-13/h4-9H,1-3H3/p+1
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680n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1564-9 (2013)


Article DOI: 10.1016/j.bmc.2012.05.019
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50362849
PNG
(CHEMBL1940391)
Show SMILES CC(C)OC(=O)\C=C\c1ccc(O)cc1
Show InChI InChI=1S/C12H14O3/c1-9(2)15-12(14)8-5-10-3-6-11(13)7-4-10/h3-9,13H,1-2H3/b8-5+
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680n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1564-9 (2013)


Article DOI: 10.1016/j.bmc.2012.05.019
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50428397
PNG
(CHEMBL2333586 | Methyl 2,6-Dihydroxybenzoate)
Show SMILES COC(=O)c1c(O)cccc1O
Show InChI InChI=1S/C8H8O4/c1-12-8(11)7-5(9)3-2-4-6(7)10/h2-4,9-10H,1H3
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680n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1564-9 (2013)


Article DOI: 10.1016/j.bmc.2012.05.019
More data for this
Ligand-Target Pair
Carbonic Anhydrase XIV


(Homo sapiens (Human))
BDBM50100861
PNG
(3,4-Dihydroxybenzoate, VIII | 3,4-dihydroxybenzoic...)
Show SMILES OC(=O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)
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690n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1564-9 (2013)


Article DOI: 10.1016/j.bmc.2012.05.019
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50428374
PNG
(CHEMBL2333584 | Ethyl 2,5-Dihydroxybenzoate)
Show SMILES CCOC(=O)c1cc(O)ccc1O
Show InChI InChI=1S/C9H10O4/c1-2-13-9(12)7-5-6(10)3-4-8(7)11/h3-5,10-11H,2H2,1H3
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690n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1564-9 (2013)


Article DOI: 10.1016/j.bmc.2012.05.019
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50428391
PNG
(CHEMBL448695 | Ethyl 3,5-Dihydroxybenzoate)
Show SMILES CCOC(=O)c1cc(O)cc(O)c1
Show InChI InChI=1S/C9H10O4/c1-2-13-9(12)6-3-7(10)5-8(11)4-6/h3-5,10-11H,2H2,1H3
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690n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1564-9 (2013)


Article DOI: 10.1016/j.bmc.2012.05.019
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50362849
PNG
(CHEMBL1940391)
Show SMILES CC(C)OC(=O)\C=C\c1ccc(O)cc1
Show InChI InChI=1S/C12H14O3/c1-9(2)15-12(14)8-5-10-3-6-11(13)7-4-10/h3-9,13H,1-2H3/b8-5+
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690n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1564-9 (2013)


Article DOI: 10.1016/j.bmc.2012.05.019
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50428392
PNG
(CHEMBL486218 | Methyl 3,5-Dihydroxybenzoate)
Show SMILES COC(=O)c1cc(O)cc(O)c1
Show InChI InChI=1S/C8H8O4/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4,9-10H,1H3
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690n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1564-9 (2013)


Article DOI: 10.1016/j.bmc.2012.05.019
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50428390
PNG
(CHEMBL2333590 | Isopropyl 3,5-Dihydroxybenzoate)
Show SMILES CC(C)OC(=O)c1cc(O)cc(O)c1
Show InChI InChI=1S/C10H12O4/c1-6(2)14-10(13)7-3-8(11)5-9(12)4-7/h3-6,11-12H,1-2H3
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700n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1564-9 (2013)


Article DOI: 10.1016/j.bmc.2012.05.019
More data for this
Ligand-Target Pair
Carbonic Anhydrase XIV


(Homo sapiens (Human))
BDBM50428382
PNG
(CHEMBL2333960)
Show SMILES Cc1cc(C)[n+](c(C)c1)-c1cccc(O)c1
Show InChI InChI=1S/C14H15NO/c1-10-7-11(2)15(12(3)8-10)13-5-4-6-14(16)9-13/h4-9H,1-3H3/p+1
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700n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1564-9 (2013)


Article DOI: 10.1016/j.bmc.2012.05.019
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50428381
PNG
(CHEMBL2333961)
Show SMILES Cc1cc(C)[n+](c(C)c1)-c1cc(O)ccc1Cl |(71.56,-44.69,;72.9,-45.46,;74.23,-44.69,;75.56,-45.45,;76.89,-44.68,;75.57,-47,;74.23,-47.78,;74.23,-49.32,;72.9,-47.01,;76.9,-47.77,;78.22,-47,;79.56,-47.76,;80.89,-46.98,;79.56,-49.31,;78.23,-50.08,;76.9,-49.31,;75.56,-50.08,)|
Show InChI InChI=1S/C14H14ClNO/c1-9-6-10(2)16(11(3)7-9)14-8-12(17)4-5-13(14)15/h4-8H,1-3H3/p+1
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700n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1564-9 (2013)


Article DOI: 10.1016/j.bmc.2012.05.019
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50428397
PNG
(CHEMBL2333586 | Methyl 2,6-Dihydroxybenzoate)
Show SMILES COC(=O)c1c(O)cccc1O
Show InChI InChI=1S/C8H8O4/c1-12-8(11)7-5(9)3-2-4-6(7)10/h2-4,9-10H,1H3
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700n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1564-9 (2013)


Article DOI: 10.1016/j.bmc.2012.05.019
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50428374
PNG
(CHEMBL2333584 | Ethyl 2,5-Dihydroxybenzoate)
Show SMILES CCOC(=O)c1cc(O)ccc1O
Show InChI InChI=1S/C9H10O4/c1-2-13-9(12)7-5-6(10)3-4-8(7)11/h3-5,10-11H,2H2,1H3
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710n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1564-9 (2013)


Article DOI: 10.1016/j.bmc.2012.05.019
More data for this
Ligand-Target Pair
Carbonic Anhydrase XIV


(Homo sapiens (Human))
BDBM50428387
PNG
(CHEMBL2333956)
Show SMILES OC(=O)c1cc(ccc1NC(=S)NCCc1ccc(O)c(O)c1)-c1c2ccc(O)cc2oc2cc(=O)ccc12
Show InChI InChI=1S/C29H22N2O7S/c32-17-3-5-19-25(13-17)38-26-14-18(33)4-6-20(26)27(19)16-2-7-22(21(12-16)28(36)37)31-29(39)30-10-9-15-1-8-23(34)24(35)11-15/h1-8,11-14,32,34-35H,9-10H2,(H,36,37)(H2,30,31,39)
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710n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1564-9 (2013)


Article DOI: 10.1016/j.bmc.2012.05.019
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50428385
PNG
(CHEMBL2333958)
Show SMILES Cc1cc(C)[n+](CCc2ccccc2-c2ccccc2)c(C)c1
Show InChI InChI=1S/C22H24N/c1-17-15-18(2)23(19(3)16-17)14-13-21-11-7-8-12-22(21)20-9-5-4-6-10-20/h4-12,15-16H,13-14H2,1-3H3/q+1
PDB
MMDB

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710n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1564-9 (2013)


Article DOI: 10.1016/j.bmc.2012.05.019
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50428397
PNG
(CHEMBL2333586 | Methyl 2,6-Dihydroxybenzoate)
Show SMILES COC(=O)c1c(O)cccc1O
Show InChI InChI=1S/C8H8O4/c1-12-8(11)7-5(9)3-2-4-6(7)10/h2-4,9-10H,1H3
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710n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1564-9 (2013)


Article DOI: 10.1016/j.bmc.2012.05.019
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50428388
PNG
(CHEMBL2074640)
Show SMILES CCOC(=O)\C=C\c1ccc(O)cc1
Show InChI InChI=1S/C11H12O3/c1-2-14-11(13)8-5-9-3-6-10(12)7-4-9/h3-8,12H,2H2,1H3/b8-5+
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710n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1564-9 (2013)


Article DOI: 10.1016/j.bmc.2012.05.019
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50242283
PNG
(3,4-dihydroxymethylbenzoate | CHEMBL486027 | Methy...)
Show SMILES COC(=O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C8H8O4/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,9-10H,1H3
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710n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1564-9 (2013)


Article DOI: 10.1016/j.bmc.2012.05.019
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50428382
PNG
(CHEMBL2333960)
Show SMILES Cc1cc(C)[n+](c(C)c1)-c1cccc(O)c1
Show InChI InChI=1S/C14H15NO/c1-10-7-11(2)15(12(3)8-10)13-5-4-6-14(16)9-13/h4-9H,1-3H3/p+1
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720n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1564-9 (2013)


Article DOI: 10.1016/j.bmc.2012.05.019
More data for this
Ligand-Target Pair
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* indicates data uncertainty>20%