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Compile Data Set for Download or QSAR

Found 129 hits with Last Name = 'küfrevioglu' and Initial = 'i'   
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))
BDBM10868
PNG
(1,3,4-Thiadiazole-2-sulfonamide, 6 | 1,3,4-thiadia...)
Show SMILES Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C2H4N4O2S2/c3-1-5-6-2(9-1)10(4,7)8/h(H2,3,5)(H2,4,7,8)
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33n/an/an/an/an/an/an/an/a



University of Calgary

Curated by ChEMBL


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


Bioorg Med Chem 19: 1381-9 (2011)


Article DOI: 10.1016/j.bmc.2011.01.016
BindingDB Entry DOI: 10.7270/Q2KS6RVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM10868
PNG
(1,3,4-Thiadiazole-2-sulfonamide, 6 | 1,3,4-thiadia...)
Show SMILES Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C2H4N4O2S2/c3-1-5-6-2(9-1)10(4,7)8/h(H2,3,5)(H2,4,7,8)
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41n/an/an/an/an/an/an/an/a



University of Calgary

Curated by ChEMBL


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


Bioorg Med Chem 19: 1381-9 (2011)


Article DOI: 10.1016/j.bmc.2011.01.016
BindingDB Entry DOI: 10.7270/Q2KS6RVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM10868
PNG
(1,3,4-Thiadiazole-2-sulfonamide, 6 | 1,3,4-thiadia...)
Show SMILES Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C2H4N4O2S2/c3-1-5-6-2(9-1)10(4,7)8/h(H2,3,5)(H2,4,7,8)
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60n/an/an/an/an/an/an/an/a



University of Calgary

Curated by ChEMBL


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


Bioorg Med Chem 19: 1381-9 (2011)


Article DOI: 10.1016/j.bmc.2011.01.016
BindingDB Entry DOI: 10.7270/Q2KS6RVD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM10880
PNG
(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)
Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
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370n/an/an/an/an/an/an/an/a



Atat£rk University

Curated by ChEMBL


Assay Description
Inhibition of esterase activity of human carbonic anhydrase 2 by Lineweaver-Burk plot analysis


Bioorg Med Chem 18: 4468-74 (2010)


Article DOI: 10.1016/j.bmc.2010.04.072
BindingDB Entry DOI: 10.7270/Q2348KJ5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(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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470n/an/an/an/an/an/an/an/a



University of Calgary

Curated by ChEMBL


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


Bioorg Med Chem 19: 1381-9 (2011)


Article DOI: 10.1016/j.bmc.2011.01.016
BindingDB Entry DOI: 10.7270/Q2KS6RVD
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50336488
PNG
(1,2-dimethoxybenzene | CHEMBL1668603)
Show SMILES COc1ccccc1OC
Show InChI InChI=1S/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3
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500n/an/an/an/an/an/an/an/a



University of Calgary

Curated by ChEMBL


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


Bioorg Med Chem 19: 1381-9 (2011)


Article DOI: 10.1016/j.bmc.2011.01.016
BindingDB Entry DOI: 10.7270/Q2KS6RVD
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50321257
PNG
(5-hydroxy-1-tosyl-1H-pyrrol-2(5H)-one | CA inhibit...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1C(O)C=CC1=O |c:14|
Show InChI InChI=1S/C11H11NO4S/c1-8-2-4-9(5-3-8)17(15,16)12-10(13)6-7-11(12)14/h2-7,10,13H,1H3
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510n/an/an/an/an/an/an/an/a



Atat£rk University

Curated by ChEMBL


Assay Description
Inhibition of esterase activity of human carbonic anhydrase 2 by Lineweaver-Burk plot analysis


Bioorg Med Chem 18: 4468-74 (2010)


Article DOI: 10.1016/j.bmc.2010.04.072
BindingDB Entry DOI: 10.7270/Q2348KJ5
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(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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510n/an/an/an/an/an/an/an/a



University of Calgary

Curated by ChEMBL


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


Bioorg Med Chem 19: 1381-9 (2011)


Article DOI: 10.1016/j.bmc.2011.01.016
BindingDB Entry DOI: 10.7270/Q2KS6RVD
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 1


(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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550n/an/an/an/an/an/an/an/a



University of Calgary

Curated by ChEMBL


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


Bioorg Med Chem 19: 1381-9 (2011)


Article DOI: 10.1016/j.bmc.2011.01.016
BindingDB Entry DOI: 10.7270/Q2KS6RVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50336491
PNG
(3-Hydroxy-benzoic acid | 3-Hydroxybenzoate | 3-Hyd...)
Show SMILES OC(=O)c1cccc(O)c1
Show InChI InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)
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600n/an/an/an/an/an/an/an/a



University of Calgary

Curated by ChEMBL


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


Bioorg Med Chem 19: 1381-9 (2011)


Article DOI: 10.1016/j.bmc.2011.01.016
BindingDB Entry DOI: 10.7270/Q2KS6RVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50321258
PNG
(5-oxo-1-tosyl-2,5-dihydro-1Hpyrrol-2-yl acetate | ...)
Show SMILES CC(=O)OC1C=CC(=O)N1S(=O)(=O)c1ccc(C)cc1 |c:5|
Show InChI InChI=1S/C13H13NO5S/c1-9-3-5-11(6-4-9)20(17,18)14-12(16)7-8-13(14)19-10(2)15/h3-8,13H,1-2H3
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730n/an/an/an/an/an/an/an/a



Atat£rk University

Curated by ChEMBL


Assay Description
Inhibition of esterase activity of human carbonic anhydrase 2 by Lineweaver-Burk plot analysis


Bioorg Med Chem 18: 4468-74 (2010)


Article DOI: 10.1016/j.bmc.2010.04.072
BindingDB Entry DOI: 10.7270/Q2348KJ5
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM26994
PNG
(CHEMBL68253 | H2NSO3H | sulfamic acid)
Show SMILES NS(O)(=O)=O
Show InChI InChI=1S/H3NO3S/c1-5(2,3)4/h(H3,1,2,3,4)
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930n/an/an/an/an/an/an/an/a



Ondokuz Mayis University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 4 by Lineweaver-Burk curves


Bioorg Med Chem 19: 744-8 (2011)


Article DOI: 10.1016/j.bmc.2010.12.033
BindingDB Entry DOI: 10.7270/Q2ST7QT4
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(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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1.02E+3n/an/an/an/an/an/an/an/a



University of Calgary

Curated by ChEMBL


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


Bioorg Med Chem 19: 1381-9 (2011)


Article DOI: 10.1016/j.bmc.2011.01.016
BindingDB Entry DOI: 10.7270/Q2KS6RVD
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 1


(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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1.08E+3n/an/an/an/an/an/an/an/a



University of Calgary

Curated by ChEMBL


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


Bioorg Med Chem 19: 1381-9 (2011)


Article DOI: 10.1016/j.bmc.2011.01.016
BindingDB Entry DOI: 10.7270/Q2KS6RVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM26985
PNG
(2-triaza-1,2-diyne | CHEMBL79455 | CHEMBL89295 | N...)
Show SMILES [N-]=[N+]=[N-]
Show InChI InChI=1S/N3/c1-3-2/q-1
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1.20E+3n/an/an/an/an/an/an/an/a



Ondokuz Mayis University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 by Lineweaver-Burk curves


Bioorg Med Chem 19: 744-8 (2011)


Article DOI: 10.1016/j.bmc.2010.12.033
BindingDB Entry DOI: 10.7270/Q2ST7QT4
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(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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1.43E+3n/an/an/an/an/an/an/an/a



University of Calgary

Curated by ChEMBL


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


Bioorg Med Chem 19: 1381-9 (2011)


Article DOI: 10.1016/j.bmc.2011.01.016
BindingDB Entry DOI: 10.7270/Q2KS6RVD
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50336491
PNG
(3-Hydroxy-benzoic acid | 3-Hydroxybenzoate | 3-Hyd...)
Show SMILES OC(=O)c1cccc(O)c1
Show InChI InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)
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2.37E+3n/an/an/an/an/an/an/an/a



University of Calgary

Curated by ChEMBL


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


Bioorg Med Chem 19: 1381-9 (2011)


Article DOI: 10.1016/j.bmc.2011.01.016
BindingDB Entry DOI: 10.7270/Q2KS6RVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50146462
PNG
((2E)-3-(2-hydroxyphenyl)-2-propenoic acid | (2E)-3...)
Show SMILES OC(=O)\C=C\c1ccccc1O
Show InChI InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+
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3.10E+3n/an/an/an/an/an/an/an/a



University of Calgary

Curated by ChEMBL


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


Bioorg Med Chem 19: 1381-9 (2011)


Article DOI: 10.1016/j.bmc.2011.01.016
BindingDB Entry DOI: 10.7270/Q2KS6RVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM36302
PNG
(1,4-dimethoxybenzene)
Show SMILES COc1ccc(OC)cc1
Show InChI InChI=1S/C8H10O2/c1-9-7-3-5-8(10-2)6-4-7/h3-6H,1-2H3
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3.35E+3n/an/an/an/an/an/an/an/a



University of Calgary

Curated by ChEMBL


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


Bioorg Med Chem 19: 1381-9 (2011)


Article DOI: 10.1016/j.bmc.2011.01.016
BindingDB Entry DOI: 10.7270/Q2KS6RVD
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50336491
PNG
(3-Hydroxy-benzoic acid | 3-Hydroxybenzoate | 3-Hyd...)
Show SMILES OC(=O)c1cccc(O)c1
Show InChI InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)
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3.53E+3n/an/an/an/an/an/an/an/a



University of Calgary

Curated by ChEMBL


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


Bioorg Med Chem 19: 1381-9 (2011)


Article DOI: 10.1016/j.bmc.2011.01.016
BindingDB Entry DOI: 10.7270/Q2KS6RVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(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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3.67E+3n/an/an/an/an/an/an/an/a



University of Calgary

Curated by ChEMBL


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


Bioorg Med Chem 19: 1381-9 (2011)


Article DOI: 10.1016/j.bmc.2011.01.016
BindingDB Entry DOI: 10.7270/Q2KS6RVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM36302
PNG
(1,4-dimethoxybenzene)
Show SMILES COc1ccc(OC)cc1
Show InChI InChI=1S/C8H10O2/c1-9-7-3-5-8(10-2)6-4-7/h3-6H,1-2H3
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PubMed
4.02E+3n/an/an/an/an/an/an/an/a



University of Calgary

Curated by ChEMBL


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


Bioorg Med Chem 19: 1381-9 (2011)


Article DOI: 10.1016/j.bmc.2011.01.016
BindingDB Entry DOI: 10.7270/Q2KS6RVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(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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PubMed
4.06E+3n/an/an/an/an/an/an/an/a



University of Calgary

Curated by ChEMBL


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


Bioorg Med Chem 19: 1381-9 (2011)


Article DOI: 10.1016/j.bmc.2011.01.016
BindingDB Entry DOI: 10.7270/Q2KS6RVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(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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PubMed
4.09E+3n/an/an/an/an/an/an/an/a



University of Calgary

Curated by ChEMBL


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


Bioorg Med Chem 19: 1381-9 (2011)


Article DOI: 10.1016/j.bmc.2011.01.016
BindingDB Entry DOI: 10.7270/Q2KS6RVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM36302
PNG
(1,4-dimethoxybenzene)
Show SMILES COc1ccc(OC)cc1
Show InChI InChI=1S/C8H10O2/c1-9-7-3-5-8(10-2)6-4-7/h3-6H,1-2H3
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PubMed
4.15E+3n/an/an/an/an/an/an/an/a



University of Calgary

Curated by ChEMBL


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


Bioorg Med Chem 19: 1381-9 (2011)


Article DOI: 10.1016/j.bmc.2011.01.016
BindingDB Entry DOI: 10.7270/Q2KS6RVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(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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PubMed
4.41E+3n/an/an/an/an/an/an/an/a



University of Calgary

Curated by ChEMBL


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


Bioorg Med Chem 19: 1381-9 (2011)


Article DOI: 10.1016/j.bmc.2011.01.016
BindingDB Entry DOI: 10.7270/Q2KS6RVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(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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PubMed
4.45E+3n/an/an/an/an/an/an/an/a



University of Calgary

Curated by ChEMBL


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


Bioorg Med Chem 19: 1381-9 (2011)


Article DOI: 10.1016/j.bmc.2011.01.016
BindingDB Entry DOI: 10.7270/Q2KS6RVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50336491
PNG
(3-Hydroxy-benzoic acid | 3-Hydroxybenzoate | 3-Hyd...)
Show SMILES OC(=O)c1cccc(O)c1
Show InChI InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)
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PubMed
4.53E+3n/an/an/an/an/an/an/an/a



University of Calgary

Curated by ChEMBL


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


Bioorg Med Chem 19: 1381-9 (2011)


Article DOI: 10.1016/j.bmc.2011.01.016
BindingDB Entry DOI: 10.7270/Q2KS6RVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM26985
PNG
(2-triaza-1,2-diyne | CHEMBL79455 | CHEMBL89295 | N...)
Show SMILES [N-]=[N+]=[N-]
Show InChI InChI=1S/N3/c1-3-2/q-1
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PubMed
5.00E+3n/an/an/an/an/an/an/an/a



Ondokuz Mayis University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 by Lineweaver-Burk curves


Bioorg Med Chem 19: 744-8 (2011)


Article DOI: 10.1016/j.bmc.2010.12.033
BindingDB Entry DOI: 10.7270/Q2ST7QT4
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM26187
PNG
(α-CA inhibitor, 11 | CHEMBL14060 | US9688816,...)
Show SMILES Oc1ccccc1
Show InChI InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H
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PubMed
5.50E+3n/an/an/an/an/an/an/an/a



University of Calgary

Curated by ChEMBL


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


Bioorg Med Chem 19: 1381-9 (2011)


Article DOI: 10.1016/j.bmc.2011.01.016
BindingDB Entry DOI: 10.7270/Q2KS6RVD
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 1


(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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PubMed
5.96E+3n/an/an/an/an/an/an/an/a



University of Calgary

Curated by ChEMBL


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


Bioorg Med Chem 19: 1381-9 (2011)


Article DOI: 10.1016/j.bmc.2011.01.016
BindingDB Entry DOI: 10.7270/Q2KS6RVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50336487
PNG
(3,4-Dimethoxy-benzoic acid | 3,4-dimethoxybenzoic ...)
Show SMILES COc1ccc(cc1OC)C(O)=O
Show InChI InChI=1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11)
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PubMed
6.18E+3n/an/an/an/an/an/an/an/a



University of Calgary

Curated by ChEMBL


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


Bioorg Med Chem 19: 1381-9 (2011)


Article DOI: 10.1016/j.bmc.2011.01.016
BindingDB Entry DOI: 10.7270/Q2KS6RVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50336487
PNG
(3,4-Dimethoxy-benzoic acid | 3,4-dimethoxybenzoic ...)
Show SMILES COc1ccc(cc1OC)C(O)=O
Show InChI InChI=1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11)
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PubMed
6.70E+3n/an/an/an/an/an/an/an/a



University of Calgary

Curated by ChEMBL


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


Bioorg Med Chem 19: 1381-9 (2011)


Article DOI: 10.1016/j.bmc.2011.01.016
BindingDB Entry DOI: 10.7270/Q2KS6RVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50336487
PNG
(3,4-Dimethoxy-benzoic acid | 3,4-dimethoxybenzoic ...)
Show SMILES COc1ccc(cc1OC)C(O)=O
Show InChI InChI=1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11)
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PubMed
6.83E+3n/an/an/an/an/an/an/an/a



University of Calgary

Curated by ChEMBL


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


Bioorg Med Chem 19: 1381-9 (2011)


Article DOI: 10.1016/j.bmc.2011.01.016
BindingDB Entry DOI: 10.7270/Q2KS6RVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(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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PubMed
7.80E+3n/an/an/an/an/an/an/an/a



University of Calgary

Curated by ChEMBL


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


Bioorg Med Chem 19: 1381-9 (2011)


Article DOI: 10.1016/j.bmc.2011.01.016
BindingDB Entry DOI: 10.7270/Q2KS6RVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM36302
PNG
(1,4-dimethoxybenzene)
Show SMILES COc1ccc(OC)cc1
Show InChI InChI=1S/C8H10O2/c1-9-7-3-5-8(10-2)6-4-7/h3-6H,1-2H3
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PubMed
8.21E+3n/an/an/an/an/an/an/an/a



University of Calgary

Curated by ChEMBL


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


Bioorg Med Chem 19: 1381-9 (2011)


Article DOI: 10.1016/j.bmc.2011.01.016
BindingDB Entry DOI: 10.7270/Q2KS6RVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(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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PubMed
8.23E+3n/an/an/an/an/an/an/an/a



University of Calgary

Curated by ChEMBL


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


Bioorg Med Chem 19: 1381-9 (2011)


Article DOI: 10.1016/j.bmc.2011.01.016
BindingDB Entry DOI: 10.7270/Q2KS6RVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50336487
PNG
(3,4-Dimethoxy-benzoic acid | 3,4-dimethoxybenzoic ...)
Show SMILES COc1ccc(cc1OC)C(O)=O
Show InChI InChI=1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11)
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PubMed
8.25E+3n/an/an/an/an/an/an/an/a



University of Calgary

Curated by ChEMBL


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


Bioorg Med Chem 19: 1381-9 (2011)


Article DOI: 10.1016/j.bmc.2011.01.016
BindingDB Entry DOI: 10.7270/Q2KS6RVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50336488
PNG
(1,2-dimethoxybenzene | CHEMBL1668603)
Show SMILES COc1ccccc1OC
Show InChI InChI=1S/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3
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PubMed
8.36E+3n/an/an/an/an/an/an/an/a



University of Calgary

Curated by ChEMBL


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


Bioorg Med Chem 19: 1381-9 (2011)


Article DOI: 10.1016/j.bmc.2011.01.016
BindingDB Entry DOI: 10.7270/Q2KS6RVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM10868
PNG
(1,3,4-Thiadiazole-2-sulfonamide, 6 | 1,3,4-thiadia...)
Show SMILES Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C2H4N4O2S2/c3-1-5-6-2(9-1)10(4,7)8/h(H2,3,5)(H2,4,7,8)
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PubMed
8.60E+3n/an/an/an/an/an/an/an/a



University of Calgary

Curated by ChEMBL


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


Bioorg Med Chem 19: 1381-9 (2011)


Article DOI: 10.1016/j.bmc.2011.01.016
BindingDB Entry DOI: 10.7270/Q2KS6RVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50336488
PNG
(1,2-dimethoxybenzene | CHEMBL1668603)
Show SMILES COc1ccccc1OC
Show InChI InChI=1S/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3
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PubMed
8.63E+3n/an/an/an/an/an/an/an/a



University of Calgary

Curated by ChEMBL


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


Bioorg Med Chem 19: 1381-9 (2011)


Article DOI: 10.1016/j.bmc.2011.01.016
BindingDB Entry DOI: 10.7270/Q2KS6RVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM26187
PNG
(α-CA inhibitor, 11 | CHEMBL14060 | US9688816,...)
Show SMILES Oc1ccccc1
Show InChI InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H
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PubMed
8.80E+3n/an/an/an/an/an/an/an/a



University of Calgary

Curated by ChEMBL


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


Bioorg Med Chem 19: 1381-9 (2011)


Article DOI: 10.1016/j.bmc.2011.01.016
BindingDB Entry DOI: 10.7270/Q2KS6RVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(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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PubMed
9.07E+3n/an/an/an/an/an/an/an/a



University of Calgary

Curated by ChEMBL


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


Bioorg Med Chem 19: 1381-9 (2011)


Article DOI: 10.1016/j.bmc.2011.01.016
BindingDB Entry DOI: 10.7270/Q2KS6RVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM26187
PNG
(α-CA inhibitor, 11 | CHEMBL14060 | US9688816,...)
Show SMILES Oc1ccccc1
Show InChI InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H
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PubMed
9.20E+3n/an/an/an/an/an/an/an/a



University of Calgary

Curated by ChEMBL


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


Bioorg Med Chem 19: 1381-9 (2011)


Article DOI: 10.1016/j.bmc.2011.01.016
BindingDB Entry DOI: 10.7270/Q2KS6RVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50146462
PNG
((2E)-3-(2-hydroxyphenyl)-2-propenoic acid | (2E)-3...)
Show SMILES OC(=O)\C=C\c1ccccc1O
Show InChI InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+
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PubMed
9.20E+3n/an/an/an/an/an/an/an/a



University of Calgary

Curated by ChEMBL


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


Bioorg Med Chem 19: 1381-9 (2011)


Article DOI: 10.1016/j.bmc.2011.01.016
BindingDB Entry DOI: 10.7270/Q2KS6RVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(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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PubMed
9.67E+3n/an/an/an/an/an/an/an/a



University of Calgary

Curated by ChEMBL


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


Bioorg Med Chem 19: 1381-9 (2011)


Article DOI: 10.1016/j.bmc.2011.01.016
BindingDB Entry DOI: 10.7270/Q2KS6RVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM26187
PNG
(α-CA inhibitor, 11 | CHEMBL14060 | US9688816,...)
Show SMILES Oc1ccccc1
Show InChI InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H
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PubMed
1.02E+4n/an/an/an/an/an/an/an/a



University of Calgary

Curated by ChEMBL


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


Bioorg Med Chem 19: 1381-9 (2011)


Article DOI: 10.1016/j.bmc.2011.01.016
BindingDB Entry DOI: 10.7270/Q2KS6RVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50336488
PNG
(1,2-dimethoxybenzene | CHEMBL1668603)
Show SMILES COc1ccccc1OC
Show InChI InChI=1S/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3
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PubMed
1.04E+4n/an/an/an/an/an/an/an/a



University of Calgary

Curated by ChEMBL


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


Bioorg Med Chem 19: 1381-9 (2011)


Article DOI: 10.1016/j.bmc.2011.01.016
BindingDB Entry DOI: 10.7270/Q2KS6RVD
More data for this
Ligand-Target Pair
Glutathione reductase, mitochondrial


(Homo sapiens (Human))
BDBM50316592
PNG
((2R(S),7R(S))-7-Hydroxybicyclo[2.2.1]heptan-2-yl n...)
Show SMILES O[C@@H]1C2CCC1[C@@H](C2)O[N+]([O-])=O |r,THB:0:1:4.3:7.6|
Show InChI InChI=1S/C7H11NO4/c9-7-4-1-2-5(7)6(3-4)12-8(10)11/h4-7,9H,1-3H2/t4?,5?,6-,7-/m1/s1
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PubMed
1.17E+4n/an/an/an/an/an/an/an/a



Atat£rk University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte glutathione reductase


Bioorg Med Chem Lett 19: 3661-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.087
BindingDB Entry DOI: 10.7270/Q2930V34
More data for this
Ligand-Target Pair
Glutathione reductase, mitochondrial


(Homo sapiens (Human))
BDBM50293668
PNG
((2S(R),7R(S))-7-Hydroxybicyclo[2.2.1]heptan-2-yl n...)
Show SMILES OC1C2CCC1C(C2)O[N+]([O-])=O |TLB:8:6:3.4:1,THB:0:1:3.4:6.7|
Show InChI InChI=1S/C7H11NO4/c9-7-4-1-2-5(7)6(3-4)12-8(10)11/h4-7,9H,1-3H2
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PubMed
1.31E+4n/an/an/an/an/an/an/an/a



Atat£rk University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte glutathione reductase


Bioorg Med Chem Lett 19: 3661-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.087
BindingDB Entry DOI: 10.7270/Q2930V34
More data for this
Ligand-Target Pair
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