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Compile Data Set for Download or QSAR

Found 1110 hits with Last Name = 'parkkila' and Initial = 's'   
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 XIV


(Homo sapiens (Human))
BDBM50133408
PNG
(CHEMBL3632844)
Show SMILES Nc1ccc(cc1)C(=O)c1ccc(cc1)-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C19H16N2O3S/c20-17-9-5-16(6-10-17)19(22)15-3-1-13(2-4-15)14-7-11-18(12-8-14)25(21,23)24/h1-12H,20H2,(H2,21,23,24)
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0.260n/an/an/an/an/an/an/an/a



Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-14 assessed as CO2 hydration activity by stopped-flow method


J Med Chem 58: 8564-72 (2015)


BindingDB Entry DOI: 10.7270/Q2FF3V5V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic Anhydrase XIV


(Homo sapiens (Human))
BDBM50133390
PNG
(CHEMBL3632826)
Show SMILES CC(C)(C)OC(=O)c1ccc(cc1)-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C17H19NO4S/c1-17(2,3)22-16(19)14-6-4-12(5-7-14)13-8-10-15(11-9-13)23(18,20)21/h4-11H,1-3H3,(H2,18,20,21)
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0.340n/an/an/an/an/an/an/an/a



Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-14 assessed as CO2 hydration activity by stopped-flow method


J Med Chem 58: 8564-72 (2015)


BindingDB Entry DOI: 10.7270/Q2FF3V5V
More data for this
Ligand-Target Pair
Carbonic Anhydrase XIV


(Homo sapiens (Human))
BDBM50133394
PNG
(CHEMBL3632830)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C12H10N2O4S/c13-19(17,18)12-7-3-10(4-8-12)9-1-5-11(6-2-9)14(15)16/h1-8H,(H2,13,17,18)
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0.410n/an/an/an/an/an/an/an/a



Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-14 assessed as CO2 hydration activity by stopped-flow method


J Med Chem 58: 8564-72 (2015)


BindingDB Entry DOI: 10.7270/Q2FF3V5V
More data for this
Ligand-Target Pair
Carbonic Anhydrase XIV


(Homo sapiens (Human))
BDBM50133400
PNG
(CHEMBL3632836)
Show SMILES COC(=O)c1ccc(cc1)C(O)c1ccc(cc1)-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1/C21H19NO5S/c1-27-21(24)18-8-6-17(7-9-18)20(23)16-4-2-14(3-5-16)15-10-12-19(13-11-15)28(22,25)26/h2-13,20,23H,1H3,(H2,22,25,26)
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0.420n/an/an/an/an/an/an/an/a



Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-14 assessed as CO2 hydration activity by stopped-flow method


J Med Chem 58: 8564-72 (2015)


BindingDB Entry DOI: 10.7270/Q2FF3V5V
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Drosophila melanogaster)
BDBM50428443
PNG
(CHEMBL2334360)
Show SMILES [S-]C(=S)Nc1cccs1
Show InChI InChI=1S/C5H5NS3/c7-5(8)6-4-2-1-3-9-4/h1-3H,(H2,6,7,8)/p-1
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0.5n/an/an/an/an/an/an/an/a



University of Tampere and Tampere University Hospital

Curated by ChEMBL


Assay Description
Inhibition of Drosophila melanogaster recombinant carbonic anhydrase-1 expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins by CO2 hydra...


Bioorg Med Chem 21: 1516-21 (2013)


Article DOI: 10.1016/j.bmc.2012.08.046
BindingDB Entry DOI: 10.7270/Q2HT2QNH
More data for this
Ligand-Target Pair
Carbonic anhydrase 2, isoform A


(Drosophila melanogaster)
BDBM50382716
PNG
(CHEMBL2023721)
Show SMILES CCCCN(CCCC)C([S-])=S
Show InChI InChI=1S/C9H19NS2/c1-3-5-7-10(9(11)12)8-6-4-2/h3-8H2,1-2H3,(H,11,12)/p-1
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0.5n/an/an/an/an/an/an/an/a



University of Tampere and Tampere University Hospital

Curated by ChEMBL


Assay Description
Inhibition of Drosophila melanogaster recombinant carbonic anhydrase-2 expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins by CO2 hydra...


Bioorg Med Chem 21: 1516-21 (2013)


Article DOI: 10.1016/j.bmc.2012.08.046
BindingDB Entry DOI: 10.7270/Q2HT2QNH
More data for this
Ligand-Target Pair
Carbonic Anhydrase XIV


(Homo sapiens (Human))
BDBM50133389
PNG
(CHEMBL3632825)
Show SMILES COC(=O)c1ccc(cc1)-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C14H13NO4S/c1-19-14(16)12-4-2-10(3-5-12)11-6-8-13(9-7-11)20(15,17)18/h2-9H,1H3,(H2,15,17,18)
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0.670n/an/an/an/an/an/an/an/a



Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-14 assessed as CO2 hydration activity by stopped-flow method


J Med Chem 58: 8564-72 (2015)


BindingDB Entry DOI: 10.7270/Q2FF3V5V
More data for this
Ligand-Target Pair
Carbonic Anhydrase XIV


(Homo sapiens (Human))
BDBM50133409
PNG
(CHEMBL3632845)
Show SMILES Nc1ccc(Cc2ccc(cc2)-c2ccc(cc2)S(N)(=O)=O)cc1
Show InChI InChI=1S/C19H18N2O2S/c20-18-9-3-15(4-10-18)13-14-1-5-16(6-2-14)17-7-11-19(12-8-17)24(21,22)23/h1-12H,13,20H2,(H2,21,22,23)
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0.670n/an/an/an/an/an/an/an/a



Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-14 assessed as CO2 hydration activity by stopped-flow method


J Med Chem 58: 8564-72 (2015)


BindingDB Entry DOI: 10.7270/Q2FF3V5V
More data for this
Ligand-Target Pair
Carbonic Anhydrase XIV


(Homo sapiens (Human))
BDBM50133393
PNG
(CHEMBL3632829)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1ccc(cc1)C(=O)NCCO
Show InChI InChI=1S/C15H16N2O4S/c16-22(20,21)14-7-5-12(6-8-14)11-1-3-13(4-2-11)15(19)17-9-10-18/h1-8,18H,9-10H2,(H,17,19)(H2,16,20,21)
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0.690n/an/an/an/an/an/an/an/a



Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-14 assessed as CO2 hydration activity by stopped-flow method


J Med Chem 58: 8564-72 (2015)


BindingDB Entry DOI: 10.7270/Q2FF3V5V
More data for this
Ligand-Target Pair
Carbonic Anhydrase XIV


(Homo sapiens (Human))
BDBM50133391
PNG
(CHEMBL3632827)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C13H11NO4S/c14-19(17,18)12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(15)16/h1-8H,(H,15,16)(H2,14,17,18)
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0.75n/an/an/an/an/an/an/an/a



Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-14 assessed as CO2 hydration activity by stopped-flow method


J Med Chem 58: 8564-72 (2015)


BindingDB Entry DOI: 10.7270/Q2FF3V5V
More data for this
Ligand-Target Pair
Carbonic Anhydrase XIV


(Homo sapiens (Human))
BDBM50133397
PNG
(CHEMBL3632833)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1ccc(cc1)C(O)c1ccccc1
Show InChI InChI=1/C19H17NO3S/c20-24(22,23)18-12-10-15(11-13-18)14-6-8-17(9-7-14)19(21)16-4-2-1-3-5-16/h1-13,19,21H,(H2,20,22,23)
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0.770n/an/an/an/an/an/an/an/a



Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-14 assessed as CO2 hydration activity by stopped-flow method


J Med Chem 58: 8564-72 (2015)


BindingDB Entry DOI: 10.7270/Q2FF3V5V
More data for this
Ligand-Target Pair
Carbonic anhydrase 6 (CA-VI)


(Homo sapiens (Human))
BDBM10889
PNG
(2-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]-5-su...)
Show SMILES COc1ccc(cc1C(=O)NCC1CCCN1C)S(N)(=O)=O
Show InChI InChI=1S/C14H21N3O4S/c1-17-7-3-4-10(17)9-16-14(18)12-8-11(22(15,19)20)5-6-13(12)21-2/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,16,18)(H2,15,19,20)
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0.800n/an/an/an/an/an/an/an/a



University of Tampere



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA-catalyzed CO2 hydration activity. Phenol red has been used as indic...


J Med Chem 52: 646-54 (2009)


Article DOI: 10.1021/jm801267c
BindingDB Entry DOI: 10.7270/Q29W0CS7
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Drosophila melanogaster)
BDBM50382706
PNG
(Benzyldithiocarbamate sodium salt (I) | CHEMBL2023...)
Show SMILES [S-]C(=S)NCc1ccccc1
Show InChI InChI=1S/C8H9NS2/c10-8(11)9-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10,11)/p-1
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0.800n/an/an/an/an/an/an/an/a



University of Tampere and Tampere University Hospital

Curated by ChEMBL


Assay Description
Inhibition of Drosophila melanogaster recombinant carbonic anhydrase-1 expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins by CO2 hydra...


Bioorg Med Chem 21: 1516-21 (2013)


Article DOI: 10.1016/j.bmc.2012.08.046
BindingDB Entry DOI: 10.7270/Q2HT2QNH
More data for this
Ligand-Target Pair
Carbonic anhydrase 2, isoform A


(Drosophila melanogaster)
BDBM50382728
PNG
(CHEMBL2023727)
Show SMILES [S-]C(=S)N1CCOCC1
Show InChI InChI=1S/C5H9NOS2/c8-5(9)6-1-3-7-4-2-6/h1-4H2,(H,8,9)/p-1
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0.800n/an/an/an/an/an/an/an/a



University of Tampere and Tampere University Hospital

Curated by ChEMBL


Assay Description
Inhibition of Drosophila melanogaster recombinant carbonic anhydrase-2 expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins by CO2 hydra...


Bioorg Med Chem 21: 1516-21 (2013)


Article DOI: 10.1016/j.bmc.2012.08.046
BindingDB Entry DOI: 10.7270/Q2HT2QNH
More data for this
Ligand-Target Pair
Carbonic Anhydrase XIV


(Homo sapiens (Human))
BDBM50133404
PNG
(CHEMBL3632840)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1ccc(Cc2ccc(cc2)C(O)=O)cc1
Show InChI InChI=1S/C20H17NO4S/c21-26(24,25)19-11-9-17(10-12-19)16-5-1-14(2-6-16)13-15-3-7-18(8-4-15)20(22)23/h1-12H,13H2,(H,22,23)(H2,21,24,25)
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0.830n/an/an/an/an/an/an/an/a



Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-14 assessed as CO2 hydration activity by stopped-flow method


J Med Chem 58: 8564-72 (2015)


BindingDB Entry DOI: 10.7270/Q2FF3V5V
More data for this
Ligand-Target Pair
Carbonic Anhydrase XIV


(Homo sapiens (Human))
BDBM50133396
PNG
(CHEMBL3632832)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1ccc(cc1)C(=O)c1ccccc1
Show InChI InChI=1S/C19H15NO3S/c20-24(22,23)18-12-10-15(11-13-18)14-6-8-17(9-7-14)19(21)16-4-2-1-3-5-16/h1-13H,(H2,20,22,23)
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0.840n/an/an/an/an/an/an/an/a



Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-14 assessed as CO2 hydration activity by stopped-flow method


J Med Chem 58: 8564-72 (2015)


BindingDB Entry DOI: 10.7270/Q2FF3V5V
More data for this
Ligand-Target Pair
Carbonic anhydrase 2, isoform A


(Drosophila melanogaster)
BDBM50382714
PNG
(CHEMBL2023719)
Show SMILES CC(C)CN(CC(C)C)C([S-])=S
Show InChI InChI=1S/C9H19NS2/c1-7(2)5-10(9(11)12)6-8(3)4/h7-8H,5-6H2,1-4H3,(H,11,12)/p-1
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0.900n/an/an/an/an/an/an/an/a



University of Tampere and Tampere University Hospital

Curated by ChEMBL


Assay Description
Inhibition of Drosophila melanogaster recombinant carbonic anhydrase-2 expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins by CO2 hydra...


Bioorg Med Chem 21: 1516-21 (2013)


Article DOI: 10.1016/j.bmc.2012.08.046
BindingDB Entry DOI: 10.7270/Q2HT2QNH
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Drosophila melanogaster)
BDBM50382703
PNG
(CHEMBL2023164)
Show SMILES CN1CCN(CC1)NC([S-])=S
Show InChI InChI=1S/C6H13N3S2/c1-8-2-4-9(5-3-8)7-6(10)11/h2-5H2,1H3,(H2,7,10,11)/p-1
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0.900n/an/an/an/an/an/an/an/a



University of Tampere and Tampere University Hospital

Curated by ChEMBL


Assay Description
Inhibition of Drosophila melanogaster recombinant carbonic anhydrase-1 expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins by CO2 hydra...


Bioorg Med Chem 21: 1516-21 (2013)


Article DOI: 10.1016/j.bmc.2012.08.046
BindingDB Entry DOI: 10.7270/Q2HT2QNH
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Drosophila melanogaster)
BDBM50382722
PNG
(CHEMBL2023728)
Show SMILES [S-]C(=S)N1CCN(CC1)C([S-])=S
Show InChI InChI=1S/C6H10N2S4/c9-5(10)7-1-2-8(4-3-7)6(11)12/h1-4H2,(H,9,10)(H,11,12)/p-2
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0.900n/an/an/an/an/an/an/an/a



University of Tampere and Tampere University Hospital

Curated by ChEMBL


Assay Description
Inhibition of Drosophila melanogaster recombinant carbonic anhydrase-1 expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins by CO2 hydra...


Bioorg Med Chem 21: 1516-21 (2013)


Article DOI: 10.1016/j.bmc.2012.08.046
BindingDB Entry DOI: 10.7270/Q2HT2QNH
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Drosophila melanogaster)
BDBM50382711
PNG
(CHEMBL2023718 | CHEMBL2334361)
Show SMILES [S-]C(=S)NCCCn1ccnc1
Show InChI InChI=1S/C7H11N3S2/c11-7(12)9-2-1-4-10-5-3-8-6-10/h3,5-6H,1-2,4H2,(H2,9,11,12)/p-1
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0.900n/an/an/an/an/an/an/an/a



University of Tampere and Tampere University Hospital

Curated by ChEMBL


Assay Description
Inhibition of Drosophila melanogaster recombinant carbonic anhydrase-1 expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins by CO2 hydra...


Bioorg Med Chem 21: 1516-21 (2013)


Article DOI: 10.1016/j.bmc.2012.08.046
BindingDB Entry DOI: 10.7270/Q2HT2QNH
More data for this
Ligand-Target Pair
Carbonic anhydrase 6 (CA-VI)


(Homo sapiens (Human))
BDBM10885
PNG
((4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-...)
Show SMILES CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(cc12)S(N)(=O)=O |r|
Show InChI InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1
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0.900n/an/an/an/an/an/an/an/a



University of Tampere



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA-catalyzed CO2 hydration activity. Phenol red has been used as indic...


J Med Chem 52: 646-54 (2009)


Article DOI: 10.1021/jm801267c
BindingDB Entry DOI: 10.7270/Q29W0CS7
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM10887
PNG
(Sulfamate 7 | Topiramate (TPM) | [(1R,2S,6S,9R)-4,...)
Show SMILES CC1(C)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1 |r|
Show InChI InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1
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0.900n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA7 by stopped flow CO2 hydrase assay


J Med Chem 53: 850-4 (2010)


Article DOI: 10.1021/jm901524f
BindingDB Entry DOI: 10.7270/Q2PV6M96
More data for this
Ligand-Target Pair
Carbonic anhydrase 2, isoform A


(Drosophila melanogaster)
BDBM50382704
PNG
(CHEMBL2023165)
Show SMILES CCC(C)NC([S-])=S
Show InChI InChI=1S/C5H11NS2/c1-3-4(2)6-5(7)8/h4H,3H2,1-2H3,(H2,6,7,8)/p-1
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0.900n/an/an/an/an/an/an/an/a



University of Tampere and Tampere University Hospital

Curated by ChEMBL


Assay Description
Inhibition of Drosophila melanogaster recombinant carbonic anhydrase-2 expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins by CO2 hydra...


Bioorg Med Chem 21: 1516-21 (2013)


Article DOI: 10.1016/j.bmc.2012.08.046
BindingDB Entry DOI: 10.7270/Q2HT2QNH
More data for this
Ligand-Target Pair
Carbonic Anhydrase XIV


(Homo sapiens (Human))
BDBM50133402
PNG
(CHEMBL3632838)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1ccc(cc1)C(=O)c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C20H15NO5S/c21-27(25,26)18-11-9-14(10-12-18)13-1-3-15(4-2-13)19(22)16-5-7-17(8-6-16)20(23)24/h1-12H,(H,23,24)(H2,21,25,26)
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0.930n/an/an/an/an/an/an/an/a



Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-14 assessed as CO2 hydration activity by stopped-flow method


J Med Chem 58: 8564-72 (2015)


BindingDB Entry DOI: 10.7270/Q2FF3V5V
More data for this
Ligand-Target Pair
Carbonic Anhydrase XIII


(Mus musculus (mouse))
BDBM10872
PNG
(4-amino-N-[2-(4-sulfamoylphenyl)ethyl]benzene-1-su...)
Show SMILES Nc1ccc(cc1)S(=O)(=O)NCCc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C14H17N3O4S2/c15-12-3-7-14(8-4-12)23(20,21)17-10-9-11-1-5-13(6-2-11)22(16,18)19/h1-8,17H,9-10,15H2,(H2,16,18,19)
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1.30n/an/an/an/an/an/an/an/a



University of Tampere

Curated by ChEMBL


Assay Description
Inhibitory activity against murine carbonic anhydrase XIII (mCA XIII) by using CO2 hydrase assay method


Bioorg Med Chem Lett 14: 3757-62 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.106
BindingDB Entry DOI: 10.7270/Q24Q7VJ8
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Drosophila melanogaster)
BDBM50382717
PNG
(CHEMBL2023722)
Show SMILES CCCCCCN(CCCCCC)C([S-])=S
Show InChI InChI=1S/C13H27NS2/c1-3-5-7-9-11-14(13(15)16)12-10-8-6-4-2/h3-12H2,1-2H3,(H,15,16)/p-1
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1.40n/an/an/an/an/an/an/an/a



University of Tampere and Tampere University Hospital

Curated by ChEMBL


Assay Description
Inhibition of Drosophila melanogaster recombinant carbonic anhydrase-1 expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins by CO2 hydra...


Bioorg Med Chem 21: 1516-21 (2013)


Article DOI: 10.1016/j.bmc.2012.08.046
BindingDB Entry DOI: 10.7270/Q2HT2QNH
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Drosophila melanogaster)
BDBM50382724
PNG
(CHEMBL2023730)
Show SMILES [O-]C(=O)[C@@H]1CCCN1C([S-])=S |r|
Show InChI InChI=1S/C6H9NO2S2/c8-5(9)4-2-1-3-7(4)6(10)11/h4H,1-3H2,(H,8,9)(H,10,11)/p-2/t4-/m0/s1
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1.40n/an/an/an/an/an/an/an/a



University of Tampere and Tampere University Hospital

Curated by ChEMBL


Assay Description
Inhibition of Drosophila melanogaster recombinant carbonic anhydrase-1 expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins by CO2 hydra...


Bioorg Med Chem 21: 1516-21 (2013)


Article DOI: 10.1016/j.bmc.2012.08.046
BindingDB Entry DOI: 10.7270/Q2HT2QNH
More data for this
Ligand-Target Pair
Carbonic anhydrase 2, isoform A


(Drosophila melanogaster)
BDBM50428444
PNG
(CHEMBL2334359)
Show SMILES [S-]C(=S)NCCN(CCNC([S-])=S)CNC([S-])=S
Show InChI InChI=1S/C8H16N4S6/c13-6(14)9-1-3-12(5-11-8(17)18)4-2-10-7(15)16/h1-5H2,(H2,9,13,14)(H2,10,15,16)(H2,11,17,18)/p-3
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1.5n/an/an/an/an/an/an/an/a



University of Tampere and Tampere University Hospital

Curated by ChEMBL


Assay Description
Inhibition of Drosophila melanogaster recombinant carbonic anhydrase-2 expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins by CO2 hydra...


Bioorg Med Chem 21: 1516-21 (2013)


Article DOI: 10.1016/j.bmc.2012.08.046
BindingDB Entry DOI: 10.7270/Q2HT2QNH
More data for this
Ligand-Target Pair
Carbonic Anhydrase XIII


(Mus musculus (mouse))
BDBM10871
PNG
(4-amino-N-[(4-sulfamoylphenyl)methyl]benzene-1-sul...)
Show SMILES Nc1ccc(cc1)S(=O)(=O)NCc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C13H15N3O4S2/c14-11-3-7-13(8-4-11)22(19,20)16-9-10-1-5-12(6-2-10)21(15,17)18/h1-8,16H,9,14H2,(H2,15,17,18)
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1.90n/an/an/an/an/an/an/an/a



University of Tampere

Curated by ChEMBL


Assay Description
Inhibitory activity against murine carbonic anhydrase XIII (mCA XIII) by using CO2 hydrase assay method


Bioorg Med Chem Lett 14: 3757-62 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.106
BindingDB Entry DOI: 10.7270/Q24Q7VJ8
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM10870
PNG
(2-N-(4-aminobenzene)-1,3,4-thiadiazole-2,5-disulfo...)
Show SMILES Nc1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C8H9N5O4S3/c9-5-1-3-6(4-2-5)20(16,17)13-7-11-12-8(18-7)19(10,14)15/h1-4H,9H2,(H,11,13)(H2,10,14,15)
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2n/an/an/an/an/an/an/an/a



University of Tampere and Tampere University Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydration assay


J Med Chem 56: 1761-71 (2013)


Article DOI: 10.1021/jm4000616
BindingDB Entry DOI: 10.7270/Q2CF9RFV
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic Anhydrase XIII


(Mus musculus (mouse))
BDBM10870
PNG
(2-N-(4-aminobenzene)-1,3,4-thiadiazole-2,5-disulfo...)
Show SMILES Nc1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C8H9N5O4S3/c9-5-1-3-6(4-2-5)20(16,17)13-7-11-12-8(18-7)19(10,14)15/h1-4H,9H2,(H,11,13)(H2,10,14,15)
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2n/an/an/an/an/an/an/an/a



University of Tampere

Curated by ChEMBL


Assay Description
Inhibitory activity against murine carbonic anhydrase XIII (mCA XIII) by using CO2 hydrase assay method


Bioorg Med Chem Lett 14: 3757-62 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.106
BindingDB Entry DOI: 10.7270/Q24Q7VJ8
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM10870
PNG
(2-N-(4-aminobenzene)-1,3,4-thiadiazole-2,5-disulfo...)
Show SMILES Nc1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C8H9N5O4S3/c9-5-1-3-6(4-2-5)20(16,17)13-7-11-12-8(18-7)19(10,14)15/h1-4H,9H2,(H,11,13)(H2,10,14,15)
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2n/an/an/an/an/an/an/an/a



University of Tampere

Curated by ChEMBL


Assay Description
Inhibitory activity against human carbonic anhydrase II (hCA II) by using esterase assay method


Bioorg Med Chem Lett 14: 3757-62 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.106
BindingDB Entry DOI: 10.7270/Q24Q7VJ8
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM10870
PNG
(2-N-(4-aminobenzene)-1,3,4-thiadiazole-2,5-disulfo...)
Show SMILES Nc1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C8H9N5O4S3/c9-5-1-3-6(4-2-5)20(16,17)13-7-11-12-8(18-7)19(10,14)15/h1-4H,9H2,(H,11,13)(H2,10,14,15)
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2n/an/an/an/an/an/an/an/a



University of Tampere and Tampere University Hospital

Curated by ChEMBL


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


Bioorg Med Chem 23: 2303-9 (2015)


Article DOI: 10.1016/j.bmc.2015.03.081
BindingDB Entry DOI: 10.7270/Q2TX3H2M
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
CA VII + BH


(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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2.30n/an/an/an/an/an/a7.5n/a



University of Tampere and Tampere University Hospital



Assay Description
Reactions were measured using 0.2 mM phenol red (Absmax at 557 nm) as the indicator, in 10 mM HEPES, 0.1 M Na2SO4, pH 7.5, for a period of 10-100 s. ...


J Enzyme Inhib Med Chem 26: 862-70 (2011)


Article DOI: 10.3109/14756366.2011.588227
BindingDB Entry DOI: 10.7270/Q2S181DX
More data for this
Ligand-Target Pair
Carbonic Anhydrase XIII


(Mus musculus (mouse))
BDBM50080733
PNG
(4-(4-aminophenylsulfonamido)-1-benzenesulfonamide ...)
Show SMILES Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C12H13N3O4S2/c13-9-1-5-12(6-2-9)21(18,19)15-10-3-7-11(8-4-10)20(14,16)17/h1-8,15H,13H2,(H2,14,16,17)
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2.40n/an/an/an/an/an/an/an/a



University of Tampere

Curated by ChEMBL


Assay Description
Inhibitory activity against murine carbonic anhydrase XIII (mCA XIII) by using CO2 hydrase assay method


Bioorg Med Chem Lett 14: 3757-62 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.106
BindingDB Entry DOI: 10.7270/Q24Q7VJ8
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(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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2.40n/an/an/an/an/an/a7.5n/a



University of Tampere and Tampere University Hospital



Assay Description
Reactions were measured using 0.2 mM phenol red (Absmax at 557 nm) as the indicator, in 10 mM HEPES, 0.1 M Na2SO4, pH 7.5, for a period of 10-100 s. ...


J Enzyme Inhib Med Chem 26: 862-70 (2011)


Article DOI: 10.3109/14756366.2011.588227
BindingDB Entry DOI: 10.7270/Q2S181DX
More data for this
Ligand-Target Pair
CA VII + BH


(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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2.5n/an/an/an/an/an/a7.5n/a



University of Tampere and Tampere University Hospital



Assay Description
Reactions were measured using 0.2 mM phenol red (Absmax at 557 nm) as the indicator, in 10 mM HEPES, 0.1 M Na2SO4, pH 7.5, for a period of 10-100 s. ...


J Enzyme Inhib Med Chem 26: 862-70 (2011)


Article DOI: 10.3109/14756366.2011.588227
BindingDB Entry DOI: 10.7270/Q2S181DX
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(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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2.5n/an/an/an/an/an/a7.5n/a



University of Tampere and Tampere University Hospital



Assay Description
Reactions were measured using 0.2 mM phenol red (Absmax at 557 nm) as the indicator, in 10 mM HEPES, 0.1 M Na2SO4, pH 7.5, for a period of 10-100 s. ...


J Enzyme Inhib Med Chem 26: 862-70 (2011)


Article DOI: 10.3109/14756366.2011.588227
BindingDB Entry DOI: 10.7270/Q2S181DX
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(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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2.5n/an/an/an/an/an/an/an/a



University of Tampere and Tampere University Hospital

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 7 by stopped flow CO2 hydration assay


Bioorg Med Chem Lett 19: 4102-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.002
BindingDB Entry DOI: 10.7270/Q23778S7
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(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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2.5n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA7 by stopped flow CO2 hydrase assay


J Med Chem 53: 850-4 (2010)


Article DOI: 10.1021/jm901524f
BindingDB Entry DOI: 10.7270/Q2PV6M96
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM10885
PNG
((4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-...)
Show SMILES CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(cc12)S(N)(=O)=O |r|
Show InChI InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1
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3n/an/an/an/an/an/an/an/a



University of Tampere and Tampere University Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydration assay


J Med Chem 56: 1761-71 (2013)


Article DOI: 10.1021/jm4000616
BindingDB Entry DOI: 10.7270/Q2CF9RFV
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM10885
PNG
((4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-...)
Show SMILES CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(cc12)S(N)(=O)=O |r|
Show InChI InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1
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3n/an/an/an/an/an/an/an/a



University of Tampere and Tampere University Hospital

Curated by ChEMBL


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


Bioorg Med Chem 23: 2303-9 (2015)


Article DOI: 10.1016/j.bmc.2015.03.081
BindingDB Entry DOI: 10.7270/Q2TX3H2M
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 1


(Drosophila melanogaster)
BDBM50382719
PNG
(CHEMBL2023724)
Show SMILES OCCN(CCO)C([S-])=S
Show InChI InChI=1S/C5H11NO2S2/c7-3-1-6(2-4-8)5(9)10/h7-8H,1-4H2,(H,9,10)/p-1
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3.20n/an/an/an/an/an/an/an/a



University of Tampere and Tampere University Hospital

Curated by ChEMBL


Assay Description
Inhibition of Drosophila melanogaster recombinant carbonic anhydrase-1 expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins by CO2 hydra...


Bioorg Med Chem 21: 1516-21 (2013)


Article DOI: 10.1016/j.bmc.2012.08.046
BindingDB Entry DOI: 10.7270/Q2HT2QNH
More data for this
Ligand-Target Pair
Carbonic Anhydrase XIV


(Homo sapiens (Human))
BDBM50133405
PNG
(CHEMBL3632841)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1ccc(cc1)C(=O)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C19H14N2O5S/c20-27(25,26)18-11-7-14(8-12-18)13-1-3-15(4-2-13)19(22)16-5-9-17(10-6-16)21(23)24/h1-12H,(H2,20,25,26)
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3.60n/an/an/an/an/an/an/an/a



Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-14 assessed as CO2 hydration activity by stopped-flow method


J Med Chem 58: 8564-72 (2015)


BindingDB Entry DOI: 10.7270/Q2FF3V5V
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50133391
PNG
(CHEMBL3632827)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C13H11NO4S/c14-19(17,18)12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(15)16/h1-8H,(H,15,16)(H2,14,17,18)
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3.60n/an/an/an/an/an/an/an/a



Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-9 assessed as CO2 hydration activity by stopped-flow method


J Med Chem 58: 8564-72 (2015)


BindingDB Entry DOI: 10.7270/Q2FF3V5V
More data for this
Ligand-Target Pair
Carbonic anhydrase 2, isoform A


(Drosophila melanogaster)
BDBM50428441
PNG
(CHEMBL2334358)
Show SMILES [S-]C(=S)N1CCC(CC1)c1ccc(cc1)C#N
Show InChI InChI=1S/C13H14N2S2/c14-9-10-1-3-11(4-2-10)12-5-7-15(8-6-12)13(16)17/h1-4,12H,5-8H2,(H,16,17)/p-1
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3.70n/an/an/an/an/an/an/an/a



University of Tampere and Tampere University Hospital

Curated by ChEMBL


Assay Description
Inhibition of Drosophila melanogaster recombinant carbonic anhydrase-2 expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins by CO2 hydra...


Bioorg Med Chem 21: 1516-21 (2013)


Article DOI: 10.1016/j.bmc.2012.08.046
BindingDB Entry DOI: 10.7270/Q2HT2QNH
More data for this
Ligand-Target Pair
Carbonic Anhydrase XIV


(Homo sapiens (Human))
BDBM50133407
PNG
(CHEMBL3632843)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1ccc(Cc2ccc(cc2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C19H16N2O4S/c20-26(24,25)19-11-7-17(8-12-19)16-5-1-14(2-6-16)13-15-3-9-18(10-4-15)21(22)23/h1-12H,13H2,(H2,20,24,25)
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3.70n/an/an/an/an/an/an/an/a



Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-14 assessed as CO2 hydration activity by stopped-flow method


J Med Chem 58: 8564-72 (2015)


BindingDB Entry DOI: 10.7270/Q2FF3V5V
More data for this
Ligand-Target Pair
Carbonic Anhydrase XIV


(Homo sapiens (Human))
BDBM50133395
PNG
(CHEMBL3632831)
Show SMILES Nc1ccc(cc1)-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C12H12N2O2S/c13-11-5-1-9(2-6-11)10-3-7-12(8-4-10)17(14,15)16/h1-8H,13H2,(H2,14,15,16)
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3.70n/an/an/an/an/an/an/an/a



Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-14 assessed as CO2 hydration activity by stopped-flow method


J Med Chem 58: 8564-72 (2015)


BindingDB Entry DOI: 10.7270/Q2FF3V5V
More data for this
Ligand-Target Pair
Carbonic anhydrase 2, isoform A


(Drosophila melanogaster)
BDBM50382717
PNG
(CHEMBL2023722)
Show SMILES CCCCCCN(CCCCCC)C([S-])=S
Show InChI InChI=1S/C13H27NS2/c1-3-5-7-9-11-14(13(15)16)12-10-8-6-4-2/h3-12H2,1-2H3,(H,15,16)/p-1
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3.80n/an/an/an/an/an/an/an/a



University of Tampere and Tampere University Hospital

Curated by ChEMBL


Assay Description
Inhibition of Drosophila melanogaster recombinant carbonic anhydrase-2 expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins by CO2 hydra...


Bioorg Med Chem 21: 1516-21 (2013)


Article DOI: 10.1016/j.bmc.2012.08.046
BindingDB Entry DOI: 10.7270/Q2HT2QNH
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM10887
PNG
(Sulfamate 7 | Topiramate (TPM) | [(1R,2S,6S,9R)-4,...)
Show SMILES CC1(C)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1 |r|
Show InChI InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1
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3.80n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 by stopped flow CO2 hydrase assay


J Med Chem 53: 850-4 (2010)


Article DOI: 10.1021/jm901524f
BindingDB Entry DOI: 10.7270/Q2PV6M96
More data for this
Ligand-Target Pair
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