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Compile Data Set for Download or QSAR

Found 228 hits with Last Name = '?alubovskis' and Initial = 'r'   
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


(Homo sapiens (Human))
BDBM50207820
PNG
(CHEMBL3985384)
Show SMILES NS(=O)(=O)c1ccc(SCc2ccc(OC(F)(F)F)cc2)s1
PDB
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0.820n/an/an/an/an/an/an/an/a



Riga Technical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant transmembrane tumor associated carbonic anhydrase 12 preincubated for 10 mins prior to testing by stopped-flow CO2 hy...


Bioorg Med Chem 25: 857-863 (2017)


Article DOI: 10.1016/j.bmc.2016.11.045
BindingDB Entry DOI: 10.7270/Q2M61N7N
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50207818
PNG
(CHEMBL3956725)
Show SMILES NS(=O)(=O)c1ccc(SCc2ccc(cc2)C(F)(F)F)s1
PDB
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0.940n/an/an/an/an/an/an/an/a



Riga Technical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant transmembrane tumor associated carbonic anhydrase 9 preincubated for 10 mins prior to testing by stopped-flow CO2 hyd...


Bioorg Med Chem 25: 857-863 (2017)


Article DOI: 10.1016/j.bmc.2016.11.045
BindingDB Entry DOI: 10.7270/Q2M61N7N
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50207818
PNG
(CHEMBL3956725)
Show SMILES NS(=O)(=O)c1ccc(SCc2ccc(cc2)C(F)(F)F)s1
PDB
MMDB

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1.5n/an/an/an/an/an/an/an/a



Riga Technical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant transmembrane tumor associated carbonic anhydrase 12 preincubated for 10 mins prior to testing by stopped-flow CO2 hy...


Bioorg Med Chem 25: 857-863 (2017)


Article DOI: 10.1016/j.bmc.2016.11.045
BindingDB Entry DOI: 10.7270/Q2M61N7N
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50207820
PNG
(CHEMBL3985384)
Show SMILES NS(=O)(=O)c1ccc(SCc2ccc(OC(F)(F)F)cc2)s1
PDB
MMDB

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1.70n/an/an/an/an/an/an/an/a



Riga Technical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant transmembrane tumor associated carbonic anhydrase 9 preincubated for 10 mins prior to testing by stopped-flow CO2 hyd...


Bioorg Med Chem 25: 857-863 (2017)


Article DOI: 10.1016/j.bmc.2016.11.045
BindingDB Entry DOI: 10.7270/Q2M61N7N
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50087044
PNG
(CHEMBL3426540)
Show SMILES O=C(Nc1ccc2OS(=O)(=O)C=Cc2c1)c1ccncc1 |c:11|
Show InChI InChI=1S/C14H10N2O4S/c17-14(10-3-6-15-7-4-10)16-12-1-2-13-11(9-12)5-8-21(18,19)20-13/h1-9H,(H,16,17)
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2.10n/an/an/an/an/an/an/an/a



Latvian Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhdydrase-12 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay


J Med Chem 58: 3975-83 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00523
BindingDB Entry DOI: 10.7270/Q2RN39KG
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50087051
PNG
(CHEMBL3426533)
Show SMILES Cc1ccc(cc1)C(=O)Nc1ccc2OS(=O)(=O)C=Cc2c1 |c:19|
Show InChI InChI=1S/C16H13NO4S/c1-11-2-4-12(5-3-11)16(18)17-14-6-7-15-13(10-14)8-9-22(19,20)21-15/h2-10H,1H3,(H,17,18)
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2.40n/an/an/an/an/an/an/an/a



Latvian Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhdydrase-12 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay


J Med Chem 58: 3975-83 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00523
BindingDB Entry DOI: 10.7270/Q2RN39KG
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50207736
PNG
(CHEMBL3947437)
Show SMILES NS(=O)(=O)c1ccc(SCc2ccc(Cl)cc2)s1
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2.90n/an/an/an/an/an/an/an/a



Riga Technical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cytosolic carbonic anhydrase 2 preincubated for 10 mins prior to testing by stopped-flow CO2 hydration assay


Bioorg Med Chem 25: 857-863 (2017)


Article DOI: 10.1016/j.bmc.2016.11.045
BindingDB Entry DOI: 10.7270/Q2M61N7N
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50087053
PNG
(CHEMBL3426531)
Show SMILES CC(C)(C)C(=O)Nc1ccc2OS(=O)(=O)C=Cc2c1 |c:15|
Show InChI InChI=1S/C13H15NO4S/c1-13(2,3)12(15)14-10-4-5-11-9(8-10)6-7-19(16,17)18-11/h4-8H,1-3H3,(H,14,15)
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3.20n/an/an/an/an/an/an/an/a



Latvian Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhdydrase-12 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay


J Med Chem 58: 3975-83 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00523
BindingDB Entry DOI: 10.7270/Q2RN39KG
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50065655
PNG
(CHEMBL3402840)
Show SMILES FC(F)(F)Oc1ccc(cc1)-c1ccc2OS(=O)(=O)C=Cc2c1 |c:20|
Show InChI InChI=1S/C15H9F3O4S/c16-15(17,18)21-13-4-1-10(2-5-13)11-3-6-14-12(9-11)7-8-23(19,20)22-14/h1-9H
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3.5n/an/an/an/an/an/an/an/a



Latvian Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Inhibition of human tumor-associated carbonic anhydrase 12 by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 1430-6 (2015)


Article DOI: 10.1016/j.bmc.2015.02.023
BindingDB Entry DOI: 10.7270/Q2W66NFQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50207818
PNG
(CHEMBL3956725)
Show SMILES NS(=O)(=O)c1ccc(SCc2ccc(cc2)C(F)(F)F)s1
PDB
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3.70n/an/an/an/an/an/an/an/a



Riga Technical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cytosolic carbonic anhydrase 2 preincubated for 10 mins prior to testing by stopped-flow CO2 hydration assay


Bioorg Med Chem 25: 857-863 (2017)


Article DOI: 10.1016/j.bmc.2016.11.045
BindingDB Entry DOI: 10.7270/Q2M61N7N
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50087054
PNG
(CHEMBL3426530)
Show SMILES CC(=O)Nc1ccc2OS(=O)(=O)C=Cc2c1 |c:12|
Show InChI InChI=1S/C10H9NO4S/c1-7(12)11-9-2-3-10-8(6-9)4-5-16(13,14)15-10/h2-6H,1H3,(H,11,12)
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3.70n/an/an/an/an/an/an/an/a



Latvian Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhdydrase-12 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay


J Med Chem 58: 3975-83 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00523
BindingDB Entry DOI: 10.7270/Q2RN39KG
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50065653
PNG
(CHEMBL3402842)
Show SMILES FC(F)(F)c1ccc(cc1)-c1ccc2OS(=O)(=O)C=Cc2c1 |c:19|
Show InChI InChI=1S/C15H9F3O3S/c16-15(17,18)13-4-1-10(2-5-13)11-3-6-14-12(9-11)7-8-22(19,20)21-14/h1-9H
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3.70n/an/an/an/an/an/an/an/a



Latvian Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Inhibition of human tumor-associated carbonic anhydrase 12 by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 1430-6 (2015)


Article DOI: 10.1016/j.bmc.2015.02.023
BindingDB Entry DOI: 10.7270/Q2W66NFQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50087048
PNG
(CHEMBL3426536)
Show SMILES O=C(Cc1ccccc1)Nc1ccc2OS(=O)(=O)C=Cc2c1 |c:19|
Show InChI InChI=1S/C16H13NO4S/c18-16(10-12-4-2-1-3-5-12)17-14-6-7-15-13(11-14)8-9-22(19,20)21-15/h1-9,11H,10H2,(H,17,18)
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4n/an/an/an/an/an/an/an/a



Latvian Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhdydrase-12 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay


J Med Chem 58: 3975-83 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00523
BindingDB Entry DOI: 10.7270/Q2RN39KG
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50207737
PNG
(CHEMBL3928543)
Show SMILES NS(=O)(=O)c1ccc(SCc2ccc(F)cc2)s1
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4.40n/an/an/an/an/an/an/an/a



Riga Technical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cytosolic carbonic anhydrase 2 preincubated for 10 mins prior to testing by stopped-flow CO2 hydration assay


Bioorg Med Chem 25: 857-863 (2017)


Article DOI: 10.1016/j.bmc.2016.11.045
BindingDB Entry DOI: 10.7270/Q2M61N7N
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50065659
PNG
(CHEMBL3402836)
Show SMILES Fc1ccc(cc1)-c1ccc2OS(=O)(=O)C=Cc2c1 |c:16|
Show InChI InChI=1S/C14H9FO3S/c15-13-4-1-10(2-5-13)11-3-6-14-12(9-11)7-8-19(16,17)18-14/h1-9H
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4.60n/an/an/an/an/an/an/an/a



Latvian Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Inhibition of human tumor-associated carbonic anhydrase 12 by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 1430-6 (2015)


Article DOI: 10.1016/j.bmc.2015.02.023
BindingDB Entry DOI: 10.7270/Q2W66NFQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50087049
PNG
(CHEMBL3426535)
Show SMILES Ic1ccccc1C(=O)Nc1ccc2OS(=O)(=O)C=Cc2c1 |c:19|
Show InChI InChI=1S/C15H10INO4S/c16-13-4-2-1-3-12(13)15(18)17-11-5-6-14-10(9-11)7-8-22(19,20)21-14/h1-9H,(H,17,18)
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4.80n/an/an/an/an/an/an/an/a



Latvian Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhdydrase-12 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay


J Med Chem 58: 3975-83 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00523
BindingDB Entry DOI: 10.7270/Q2RN39KG
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50065649
PNG
(CHEMBL3402833)
Show SMILES O=S1(=O)Oc2ccc(cc2C=C1)-c1ccccc1 |c:11|
Show InChI InChI=1S/C14H10O3S/c15-18(16)9-8-13-10-12(6-7-14(13)17-18)11-4-2-1-3-5-11/h1-10H
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4.90n/an/an/an/an/an/an/an/a



Latvian Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Inhibition of human tumor-associated carbonic anhydrase 12 by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 1430-6 (2015)


Article DOI: 10.1016/j.bmc.2015.02.023
BindingDB Entry DOI: 10.7270/Q2W66NFQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50207820
PNG
(CHEMBL3985384)
Show SMILES NS(=O)(=O)c1ccc(SCc2ccc(OC(F)(F)F)cc2)s1
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5.10n/an/an/an/an/an/an/an/a



Riga Technical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cytosolic carbonic anhydrase 2 preincubated for 10 mins prior to testing by stopped-flow CO2 hydration assay


Bioorg Med Chem 25: 857-863 (2017)


Article DOI: 10.1016/j.bmc.2016.11.045
BindingDB Entry DOI: 10.7270/Q2M61N7N
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50207736
PNG
(CHEMBL3947437)
Show SMILES NS(=O)(=O)c1ccc(SCc2ccc(Cl)cc2)s1
PDB
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5.20n/an/an/an/an/an/an/an/a



Riga Technical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant transmembrane tumor associated carbonic anhydrase 12 preincubated for 10 mins prior to testing by stopped-flow CO2 hy...


Bioorg Med Chem 25: 857-863 (2017)


Article DOI: 10.1016/j.bmc.2016.11.045
BindingDB Entry DOI: 10.7270/Q2M61N7N
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50207844
PNG
(CHEMBL3912159)
Show SMILES NS(=O)(=O)c1ccc(SCc2ccccc2)s1
PDB
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5.40n/an/an/an/an/an/an/an/a



Riga Technical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant transmembrane tumor associated carbonic anhydrase 9 preincubated for 10 mins prior to testing by stopped-flow CO2 hyd...


Bioorg Med Chem 25: 857-863 (2017)


Article DOI: 10.1016/j.bmc.2016.11.045
BindingDB Entry DOI: 10.7270/Q2M61N7N
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50207843
PNG
(CHEMBL3956141)
Show SMILES COc1ccc(CSc2ccc(s2)S(N)(=O)=O)cc1
PDB
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5.5n/an/an/an/an/an/an/an/a



Riga Technical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cytosolic carbonic anhydrase 2 preincubated for 10 mins prior to testing by stopped-flow CO2 hydration assay


Bioorg Med Chem 25: 857-863 (2017)


Article DOI: 10.1016/j.bmc.2016.11.045
BindingDB Entry DOI: 10.7270/Q2M61N7N
More data for this
Ligand-Target Pair
Carbonic anhydrase


(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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5.60n/an/an/an/an/an/an/an/a



Latvian Institute of Organic Synthesis

Curated by ChEMBL




Bioorg Med Chem 25: 3583-3589 (2017)


Article DOI: 10.1016/j.bmc.2017.04.007
BindingDB Entry DOI: 10.7270/Q2G73GWZ
More data for this
Ligand-Target Pair
Carbonic anhydrase


(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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5.60n/an/an/an/an/an/an/an/a



Riga Technical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant transmembrane tumor associated carbonic anhydrase 12 preincubated for 10 mins prior to testing by stopped-flow CO2 hy...


Bioorg Med Chem 25: 857-863 (2017)


Article DOI: 10.1016/j.bmc.2016.11.045
BindingDB Entry DOI: 10.7270/Q2M61N7N
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50087053
PNG
(CHEMBL3426531)
Show SMILES CC(C)(C)C(=O)Nc1ccc2OS(=O)(=O)C=Cc2c1 |c:15|
Show InChI InChI=1S/C13H15NO4S/c1-13(2,3)12(15)14-10-4-5-11-9(8-10)6-7-19(16,17)18-11/h4-8H,1-3H3,(H,14,15)
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5.60n/an/an/an/an/an/an/an/a



Latvian Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhdydrase-9 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay


J Med Chem 58: 3975-83 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00523
BindingDB Entry DOI: 10.7270/Q2RN39KG
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50065650
PNG
(CHEMBL3402845)
Show SMILES Clc1ccc(cc1Cl)-c1ccc2OS(=O)(=O)C=Cc2c1 |c:17|
Show InChI InChI=1S/C14H8Cl2O3S/c15-12-3-1-10(8-13(12)16)9-2-4-14-11(7-9)5-6-20(17,18)19-14/h1-8H
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5.70n/an/an/an/an/an/an/an/a



Latvian Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Inhibition of human tumor-associated carbonic anhydrase 12 by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 1430-6 (2015)


Article DOI: 10.1016/j.bmc.2015.02.023
BindingDB Entry DOI: 10.7270/Q2W66NFQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(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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5.70n/an/an/an/an/an/an/an/a



Latvian Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhdydrase-12 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay


J Med Chem 58: 3975-83 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00523
BindingDB Entry DOI: 10.7270/Q2RN39KG
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(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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5.70n/an/an/an/an/an/an/an/a



Latvian Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Inhibition of human tumor-associated carbonic anhydrase 12 by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 1430-6 (2015)


Article DOI: 10.1016/j.bmc.2015.02.023
BindingDB Entry DOI: 10.7270/Q2W66NFQ
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50207815
PNG
(CHEMBL3977311)
Show SMILES NS(=O)(=O)c1ccc(SCc2ccc3ccccc3c2)s1
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5.90n/an/an/an/an/an/an/an/a



Riga Technical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant transmembrane tumor associated carbonic anhydrase 12 preincubated for 10 mins prior to testing by stopped-flow CO2 hy...


Bioorg Med Chem 25: 857-863 (2017)


Article DOI: 10.1016/j.bmc.2016.11.045
BindingDB Entry DOI: 10.7270/Q2M61N7N
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50065647
PNG
(CHEMBL3402835)
Show SMILES Cc1ccccc1-c1ccc2OS(=O)(=O)C=Cc2c1 |c:16|
Show InChI InChI=1S/C15H12O3S/c1-11-4-2-3-5-14(11)12-6-7-15-13(10-12)8-9-19(16,17)18-15/h2-10H,1H3
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5.90n/an/an/an/an/an/an/an/a



Latvian Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Inhibition of human tumor-associated carbonic anhydrase 12 by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 1430-6 (2015)


Article DOI: 10.1016/j.bmc.2015.02.023
BindingDB Entry DOI: 10.7270/Q2W66NFQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50087047
PNG
(CHEMBL3426537)
Show SMILES O=C(Nc1ccc2OS(=O)(=O)C=Cc2c1)c1cccs1 |c:11|
Show InChI InChI=1S/C13H9NO4S2/c15-13(12-2-1-6-19-12)14-10-3-4-11-9(8-10)5-7-20(16,17)18-11/h1-8H,(H,14,15)
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6.10n/an/an/an/an/an/an/an/a



Latvian Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhdydrase-12 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay


J Med Chem 58: 3975-83 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00523
BindingDB Entry DOI: 10.7270/Q2RN39KG
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50065652
PNG
(CHEMBL3402843)
Show SMILES FC(F)(F)c1cccc(c1)-c1ccc2OS(=O)(=O)C=Cc2c1 |c:19|
Show InChI InChI=1S/C15H9F3O3S/c16-15(17,18)13-3-1-2-10(9-13)11-4-5-14-12(8-11)6-7-22(19,20)21-14/h1-9H
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6.10n/an/an/an/an/an/an/an/a



Latvian Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Inhibition of human tumor-associated carbonic anhydrase 12 by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 1430-6 (2015)


Article DOI: 10.1016/j.bmc.2015.02.023
BindingDB Entry DOI: 10.7270/Q2W66NFQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50207843
PNG
(CHEMBL3956141)
Show SMILES COc1ccc(CSc2ccc(s2)S(N)(=O)=O)cc1
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6.10n/an/an/an/an/an/an/an/a



Riga Technical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant transmembrane tumor associated carbonic anhydrase 9 preincubated for 10 mins prior to testing by stopped-flow CO2 hyd...


Bioorg Med Chem 25: 857-863 (2017)


Article DOI: 10.1016/j.bmc.2016.11.045
BindingDB Entry DOI: 10.7270/Q2M61N7N
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50087046
PNG
(CHEMBL3426538)
Show SMILES O=C(Nc1ccc2OS(=O)(=O)C=Cc2c1)c1ccco1 |c:11|
Show InChI InChI=1S/C13H9NO5S/c15-13(12-2-1-6-18-12)14-10-3-4-11-9(8-10)5-7-20(16,17)19-11/h1-8H,(H,14,15)
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6.20n/an/an/an/an/an/an/an/a



Latvian Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhdydrase-12 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay


J Med Chem 58: 3975-83 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00523
BindingDB Entry DOI: 10.7270/Q2RN39KG
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50087052
PNG
(CHEMBL3426532)
Show SMILES O=C(Nc1ccc2OS(=O)(=O)C=Cc2c1)c1ccccc1 |c:11|
Show InChI InChI=1S/C15H11NO4S/c17-15(11-4-2-1-3-5-11)16-13-6-7-14-12(10-13)8-9-21(18,19)20-14/h1-10H,(H,16,17)
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6.60n/an/an/an/an/an/an/an/a



Latvian Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhdydrase-9 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay


J Med Chem 58: 3975-83 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00523
BindingDB Entry DOI: 10.7270/Q2RN39KG
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50065654
PNG
(CHEMBL3402841)
Show SMILES CC(C)(C)c1ccc(cc1)-c1ccc2OS(=O)(=O)C=Cc2c1 |c:19|
Show InChI InChI=1S/C18H18O3S/c1-18(2,3)16-7-4-13(5-8-16)14-6-9-17-15(12-14)10-11-22(19,20)21-17/h4-12H,1-3H3
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6.80n/an/an/an/an/an/an/an/a



Latvian Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Inhibition of human tumor-associated carbonic anhydrase 12 by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 1430-6 (2015)


Article DOI: 10.1016/j.bmc.2015.02.023
BindingDB Entry DOI: 10.7270/Q2W66NFQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50087045
PNG
(CHEMBL3426539)
Show SMILES O=C(Nc1ccc2OS(=O)(=O)C=Cc2c1)c1cccnc1 |c:11|
Show InChI InChI=1S/C14H10N2O4S/c17-14(11-2-1-6-15-9-11)16-12-3-4-13-10(8-12)5-7-21(18,19)20-13/h1-9H,(H,16,17)
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6.80n/an/an/an/an/an/an/an/a



Latvian Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhdydrase-12 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay


J Med Chem 58: 3975-83 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00523
BindingDB Entry DOI: 10.7270/Q2RN39KG
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50207736
PNG
(CHEMBL3947437)
Show SMILES NS(=O)(=O)c1ccc(SCc2ccc(Cl)cc2)s1
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7n/an/an/an/an/an/an/an/a



Riga Technical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant transmembrane tumor associated carbonic anhydrase 9 preincubated for 10 mins prior to testing by stopped-flow CO2 hyd...


Bioorg Med Chem 25: 857-863 (2017)


Article DOI: 10.1016/j.bmc.2016.11.045
BindingDB Entry DOI: 10.7270/Q2M61N7N
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50087050
PNG
(CHEMBL3426534)
Show SMILES Brc1ccccc1C(=O)Nc1ccc2OS(=O)(=O)C=Cc2c1 |c:19|
Show InChI InChI=1S/C15H10BrNO4S/c16-13-4-2-1-3-12(13)15(18)17-11-5-6-14-10(9-11)7-8-22(19,20)21-14/h1-9H,(H,17,18)
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7n/an/an/an/an/an/an/an/a



Latvian Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhdydrase-12 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay


J Med Chem 58: 3975-83 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00523
BindingDB Entry DOI: 10.7270/Q2RN39KG
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50207842
PNG
(CHEMBL3939285)
Show SMILES COc1cc(CSc2ccc(s2)S(N)(=O)=O)cc(OC)c1
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7.5n/an/an/an/an/an/an/an/a



Riga Technical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant transmembrane tumor associated carbonic anhydrase 9 preincubated for 10 mins prior to testing by stopped-flow CO2 hyd...


Bioorg Med Chem 25: 857-863 (2017)


Article DOI: 10.1016/j.bmc.2016.11.045
BindingDB Entry DOI: 10.7270/Q2M61N7N
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50087044
PNG
(CHEMBL3426540)
Show SMILES O=C(Nc1ccc2OS(=O)(=O)C=Cc2c1)c1ccncc1 |c:11|
Show InChI InChI=1S/C14H10N2O4S/c17-14(10-3-6-15-7-4-10)16-12-1-2-13-11(9-12)5-8-21(18,19)20-13/h1-9H,(H,16,17)
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7.70n/an/an/an/an/an/an/an/a



Latvian Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhdydrase-9 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay


J Med Chem 58: 3975-83 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00523
BindingDB Entry DOI: 10.7270/Q2RN39KG
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50207844
PNG
(CHEMBL3912159)
Show SMILES NS(=O)(=O)c1ccc(SCc2ccccc2)s1
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7.80n/an/an/an/an/an/an/an/a



Riga Technical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant transmembrane tumor associated carbonic anhydrase 12 preincubated for 10 mins prior to testing by stopped-flow CO2 hy...


Bioorg Med Chem 25: 857-863 (2017)


Article DOI: 10.1016/j.bmc.2016.11.045
BindingDB Entry DOI: 10.7270/Q2M61N7N
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50065656
PNG
(CHEMBL3402839)
Show SMILES CC(C)Oc1ccc(cc1)-c1ccc2OS(=O)(=O)C=Cc2c1 |c:19|
Show InChI InChI=1S/C17H16O4S/c1-12(2)20-16-6-3-13(4-7-16)14-5-8-17-15(11-14)9-10-22(18,19)21-17/h3-12H,1-2H3
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8n/an/an/an/an/an/an/an/a



Latvian Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Inhibition of human tumor-associated carbonic anhydrase 12 by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 1430-6 (2015)


Article DOI: 10.1016/j.bmc.2015.02.023
BindingDB Entry DOI: 10.7270/Q2W66NFQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50087052
PNG
(CHEMBL3426532)
Show SMILES O=C(Nc1ccc2OS(=O)(=O)C=Cc2c1)c1ccccc1 |c:11|
Show InChI InChI=1S/C15H11NO4S/c17-15(11-4-2-1-3-5-11)16-13-6-7-14-12(10-13)8-9-21(18,19)20-14/h1-10H,(H,16,17)
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8.10n/an/an/an/an/an/an/an/a



Latvian Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhdydrase-12 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay


J Med Chem 58: 3975-83 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00523
BindingDB Entry DOI: 10.7270/Q2RN39KG
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50207845
PNG
(CHEMBL3968822)
Show SMILES NS(=O)(=O)c1ccc(SCc2ccccc2-c2ccccc2)s1
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8.20n/an/an/an/an/an/an/an/a



Riga Technical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant transmembrane tumor associated carbonic anhydrase 12 preincubated for 10 mins prior to testing by stopped-flow CO2 hy...


Bioorg Med Chem 25: 857-863 (2017)


Article DOI: 10.1016/j.bmc.2016.11.045
BindingDB Entry DOI: 10.7270/Q2M61N7N
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50207815
PNG
(CHEMBL3977311)
Show SMILES NS(=O)(=O)c1ccc(SCc2ccc3ccccc3c2)s1
PDB
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8.30n/an/an/an/an/an/an/an/a



Riga Technical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant transmembrane tumor associated carbonic anhydrase 9 preincubated for 10 mins prior to testing by stopped-flow CO2 hyd...


Bioorg Med Chem 25: 857-863 (2017)


Article DOI: 10.1016/j.bmc.2016.11.045
BindingDB Entry DOI: 10.7270/Q2M61N7N
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50207738
PNG
(CHEMBL3922422)
Show SMILES Cc1ccc(CSc2ccc(s2)S(N)(=O)=O)cc1
PDB
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8.40n/an/an/an/an/an/an/an/a



Riga Technical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant transmembrane tumor associated carbonic anhydrase 12 preincubated for 10 mins prior to testing by stopped-flow CO2 hy...


Bioorg Med Chem 25: 857-863 (2017)


Article DOI: 10.1016/j.bmc.2016.11.045
BindingDB Entry DOI: 10.7270/Q2M61N7N
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50087055
PNG
(CHEMBL3426529)
Show SMILES [I-].C[N+](C)(C)c1ccc2OS(=O)(=O)C=Cc2c1 |c:12|
Show InChI InChI=1S/C11H14NO3S/c1-12(2,3)10-4-5-11-9(8-10)6-7-16(13,14)15-11/h4-8H,1-3H3/q+1
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8.70n/an/an/an/an/an/an/an/a



Latvian Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhdydrase-12 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay


J Med Chem 58: 3975-83 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00523
BindingDB Entry DOI: 10.7270/Q2RN39KG
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50087051
PNG
(CHEMBL3426533)
Show SMILES Cc1ccc(cc1)C(=O)Nc1ccc2OS(=O)(=O)C=Cc2c1 |c:19|
Show InChI InChI=1S/C16H13NO4S/c1-11-2-4-12(5-3-11)16(18)17-14-6-7-15-13(10-14)8-9-22(19,20)21-15/h2-10H,1H3,(H,17,18)
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9n/an/an/an/an/an/an/an/a



Latvian Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhdydrase-9 expressed in Escherichia coli pre-incubated for 6 hrs by stopped-flow CO2 hydration assay


J Med Chem 58: 3975-83 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00523
BindingDB Entry DOI: 10.7270/Q2RN39KG
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50065651
PNG
(CHEMBL3402844)
Show SMILES COC(=O)c1cccc(c1)-c1ccc2OS(=O)(=O)C=Cc2c1 |c:19|
Show InChI InChI=1S/C16H12O5S/c1-20-16(17)14-4-2-3-11(10-14)12-5-6-15-13(9-12)7-8-22(18,19)21-15/h2-10H,1H3
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9n/an/an/an/an/an/an/an/a



Latvian Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Inhibition of human tumor-associated carbonic anhydrase 9 by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 1430-6 (2015)


Article DOI: 10.1016/j.bmc.2015.02.023
BindingDB Entry DOI: 10.7270/Q2W66NFQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50065654
PNG
(CHEMBL3402841)
Show SMILES CC(C)(C)c1ccc(cc1)-c1ccc2OS(=O)(=O)C=Cc2c1 |c:19|
Show InChI InChI=1S/C18H18O3S/c1-18(2,3)16-7-4-13(5-8-16)14-6-9-17-15(12-14)10-11-22(19,20)21-17/h4-12H,1-3H3
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9.10n/an/an/an/an/an/an/an/a



Latvian Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Inhibition of human tumor-associated carbonic anhydrase 9 by stopped-flow CO2 hydrase assay


Bioorg Med Chem 23: 1430-6 (2015)


Article DOI: 10.1016/j.bmc.2015.02.023
BindingDB Entry DOI: 10.7270/Q2W66NFQ
More data for this
Ligand-Target Pair
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