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Compile Data Set for Download or QSAR

Found 10642 hits Enz. Inhib. hit(s) with Target = 'Carbonic anhydrase'   
Target
(Institution)
LigandTarget
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))
BDBM222054
PNG
((3aR,4S,7R,7aS)-2-(4-((E)-3-(4-bromophenyl)acryloy...)
Show SMILES Brc1ccc(\C=C\C(=O)c2ccc(cc2)N2C(=O)[C@H]3[C@@H]4C[C@@H](C=C4)[C@H]3C2=O)cc1
Show InChI InChI=1/C24H18BrNO3/c25-18-8-1-14(2-9-18)3-12-20(27)15-6-10-19(11-7-15)26-23(28)21-16-4-5-17(13-16)22(21)24(26)29/h1-12,16-17,21-22H,13H2/b12-3+/t16-,17+,21-,22+
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0.442n/a 0.466n/an/an/an/an/an/a



Cumhuriyet University



Assay Description
Esterase activity assay was performed based on the method of by Verpoorte et al. [Verpoorte et al., J. Biol. Chem., 242:4221-4229] as described in pr...


Bioorg Chem 70: 118-125 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM222051
PNG
((3aR,4S,7R,7aS)-2-(4-((E)-3-(4-chlorophenyl)acrylo...)
Show SMILES Clc1ccc(\C=C\C(=O)c2ccc(cc2)N2C(=O)[C@H]3[C@@H]4C[C@@H](C=C4)[C@H]3C2=O)cc1
Show InChI InChI=1/C24H18ClNO3/c25-18-8-1-14(2-9-18)3-12-20(27)15-6-10-19(11-7-15)26-23(28)21-16-4-5-17(13-16)22(21)24(26)29/h1-12,16-17,21-22H,13H2/b12-3+/t16-,17+,21-,22+
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0.475n/a 0.506n/an/an/an/an/an/a



Cumhuriyet University



Assay Description
Esterase activity assay was performed based on the method of by Verpoorte et al. [Verpoorte et al., J. Biol. Chem., 242:4221-4229] as described in pr...


Bioorg Chem 70: 118-125 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM222050
PNG
((3aR,4S,7R,7aS)-2-(4-((E)-3-(o-tolyl)acryloyl)phen...)
Show SMILES Cc1ccccc1\C=C\C(=O)c1ccc(cc1)N1C(=O)[C@H]2[C@@H]3C[C@@H](C=C3)[C@H]2C1=O
Show InChI InChI=1/C25H21NO3/c1-15-4-2-3-5-16(15)10-13-21(27)17-8-11-20(12-9-17)26-24(28)22-18-6-7-19(14-18)23(22)25(26)29/h2-13,18-19,22-23H,14H2,1H3/b13-10+/t18-,19+,22-,23+
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0.529n/a 0.537n/an/an/an/an/an/a



Cumhuriyet University



Assay Description
Esterase activity assay was performed based on the method of by Verpoorte et al. [Verpoorte et al., J. Biol. Chem., 242:4221-4229] as described in pr...


Bioorg Chem 70: 118-125 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM222056
PNG
((3aR,4S,7R,7aS)-2-(4-((E)-3-(2-bromophenyl)acryloy...)
Show SMILES Brc1ccccc1\C=C\C(=O)c1ccc(cc1)N1C(=O)[C@H]2[C@@H]3C[C@@H](C=C3)[C@H]2C1=O
Show InChI InChI=1/C24H18BrNO3/c25-19-4-2-1-3-14(19)9-12-20(27)15-7-10-18(11-8-15)26-23(28)21-16-5-6-17(13-16)22(21)24(26)29/h1-12,16-17,21-22H,13H2/b12-9+/t16-,17+,21-,22+
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0.405n/a 0.573n/an/an/an/an/an/a



Cumhuriyet University



Assay Description
Esterase activity assay was performed based on the method of by Verpoorte et al. [Verpoorte et al., J. Biol. Chem., 242:4221-4229] as described in pr...


Bioorg Chem 70: 118-125 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM222049
PNG
((3aR,4S,7R,7aS)-2-(4-((E)-3-(m-tolyl)acryloyl)phen...)
Show SMILES Cc1cccc(\C=C\C(=O)c2ccc(cc2)N2C(=O)[C@H]3[C@@H]4C[C@@H](C=C4)[C@H]3C2=O)c1
Show InChI InChI=1/C25H21NO3/c1-15-3-2-4-16(13-15)5-12-21(27)17-8-10-20(11-9-17)26-24(28)22-18-6-7-19(14-18)23(22)25(26)29/h2-13,18-19,22-23H,14H2,1H3/b12-5+/t18-,19+,22-,23+
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0.523n/a 0.579n/an/an/an/an/an/a



Cumhuriyet University



Assay Description
Esterase activity assay was performed based on the method of by Verpoorte et al. [Verpoorte et al., J. Biol. Chem., 242:4221-4229] as described in pr...


Bioorg Chem 70: 118-125 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM222055
PNG
((3aR,4S,7R,7aS)-2-(4-((E)-3-(3-bromophenyl)acryloy...)
Show SMILES Brc1cccc(\C=C\C(=O)c2ccc(cc2)N2C(=O)[C@H]3[C@@H]4C[C@@H](C=C4)[C@H]3C2=O)c1
Show InChI InChI=1/C24H18BrNO3/c25-18-3-1-2-14(12-18)4-11-20(27)15-7-9-19(10-8-15)26-23(28)21-16-5-6-17(13-16)22(21)24(26)29/h1-12,16-17,21-22H,13H2/b11-4+/t16-,17+,21-,22+
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0.501n/a 0.597n/an/an/an/an/an/a



Cumhuriyet University



Assay Description
Esterase activity assay was performed based on the method of by Verpoorte et al. [Verpoorte et al., J. Biol. Chem., 242:4221-4229] as described in pr...


Bioorg Chem 70: 118-125 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM222048
PNG
((3aR,4S,7R,7aS)-2-(4-((E)-3-(p-tolyl)acryloyl)phen...)
Show SMILES Cc1ccc(\C=C\C(=O)c2ccc(cc2)N2C(=O)[C@H]3[C@@H]4C[C@@H](C=C4)[C@H]3C2=O)cc1
Show InChI InChI=1/C25H21NO3/c1-15-2-4-16(5-3-15)6-13-21(27)17-9-11-20(12-10-17)26-24(28)22-18-7-8-19(14-18)23(22)25(26)29/h2-13,18-19,22-23H,14H2,1H3/b13-6+/t18-,19+,22-,23+
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0.605n/a 0.597n/an/an/an/an/an/a



Cumhuriyet University



Assay Description
Esterase activity assay was performed based on the method of by Verpoorte et al. [Verpoorte et al., J. Biol. Chem., 242:4221-4229] as described in pr...


Bioorg Chem 70: 118-125 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM222047
PNG
((3aR,4S,7R,7aS)-2-(4-((E)-3-(3-methoxyphenyl)acryl...)
Show SMILES COc1cccc(\C=C\C(=O)c2ccc(cc2)N2C(=O)[C@H]3[C@@H]4C[C@@H](C=C4)[C@H]3C2=O)c1
Show InChI InChI=1/C25H21NO4/c1-30-20-4-2-3-15(13-20)5-12-21(27)16-8-10-19(11-9-16)26-24(28)22-17-6-7-18(14-17)23(22)25(26)29/h2-13,17-18,22-23H,14H2,1H3/b12-5+/t17-,18+,22-,23+
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0.469n/a 0.606n/an/an/an/an/an/a



Cumhuriyet University



Assay Description
Esterase activity assay was performed based on the method of by Verpoorte et al. [Verpoorte et al., J. Biol. Chem., 242:4221-4229] as described in pr...


Bioorg Chem 70: 118-125 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM222059
PNG
((3aR,4S,7R,7aS)-2-(4-((E)-3-(pyridin-4-yl)acryloyl...)
Show SMILES O=C(\C=C\c1ccncc1)c1ccc(cc1)N1C(=O)[C@H]2[C@@H]3C[C@@H](C=C3)[C@H]2C1=O
Show InChI InChI=1/C23H18N2O3/c26-19(8-1-14-9-11-24-12-10-14)15-4-6-18(7-5-15)25-22(27)20-16-2-3-17(13-16)21(20)23(25)28/h1-12,16-17,20-21H,13H2/b8-1+/t16-,17+,20-,21+
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0.549n/a 0.611n/an/an/an/an/an/a



Cumhuriyet University



Assay Description
Esterase activity assay was performed based on the method of by Verpoorte et al. [Verpoorte et al., J. Biol. Chem., 242:4221-4229] as described in pr...


Bioorg Chem 70: 118-125 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM222052
PNG
((3aR,4S,7R,7aS)-2-(4-((E)-3-(3-chlorophenyl)acrylo...)
Show SMILES Clc1cccc(\C=C\C(=O)c2ccc(cc2)N2C(=O)[C@H]3[C@@H]4C[C@@H](C=C4)[C@H]3C2=O)c1
Show InChI InChI=1/C24H18ClNO3/c25-18-3-1-2-14(12-18)4-11-20(27)15-7-9-19(10-8-15)26-23(28)21-16-5-6-17(13-16)22(21)24(26)29/h1-12,16-17,21-22H,13H2/b11-4+/t16-,17+,21-,22+
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0.518n/a 0.619n/an/an/an/an/an/a



Cumhuriyet University



Assay Description
Esterase activity assay was performed based on the method of by Verpoorte et al. [Verpoorte et al., J. Biol. Chem., 242:4221-4229] as described in pr...


Bioorg Chem 70: 118-125 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM222046
PNG
((3aR,4S,7R,7aS)-2-(4-((E)-3-(4-methoxyphenyl)acryl...)
Show SMILES COc1ccc(\C=C\C(=O)c2ccc(cc2)N2C(=O)[C@H]3[C@@H]4C[C@@H](C=C4)[C@H]3C2=O)cc1
Show InChI InChI=1/C25H21NO4/c1-30-20-11-2-15(3-12-20)4-13-21(27)16-7-9-19(10-8-16)26-24(28)22-17-5-6-18(14-17)23(22)25(26)29/h2-13,17-18,22-23H,14H2,1H3/b13-4+/t17-,18+,22-,23+
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0.513n/a 0.639n/an/an/an/an/an/a



Cumhuriyet University



Assay Description
Esterase activity assay was performed based on the method of by Verpoorte et al. [Verpoorte et al., J. Biol. Chem., 242:4221-4229] as described in pr...


Bioorg Chem 70: 118-125 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM222053
PNG
((3aR,4S,7R,7aS)-2-(4-((E)-3-(2-chlorophenyl)acrylo...)
Show SMILES Clc1ccccc1\C=C\C(=O)c1ccc(cc1)N1C(=O)[C@H]2[C@@H]3C[C@@H](C=C3)[C@H]2C1=O
Show InChI InChI=1/C24H18ClNO3/c25-19-4-2-1-3-14(19)9-12-20(27)15-7-10-18(11-8-15)26-23(28)21-16-5-6-17(13-16)22(21)24(26)29/h1-12,16-17,21-22H,13H2/b12-9+/t16-,17+,21-,22+
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0.603n/a 0.650n/an/an/an/an/an/a



Cumhuriyet University



Assay Description
Esterase activity assay was performed based on the method of by Verpoorte et al. [Verpoorte et al., J. Biol. Chem., 242:4221-4229] as described in pr...


Bioorg Chem 70: 118-125 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM222057
PNG
((3aR,4S,7R,7aS)-2-(4-((E)-3-(furan-2-yl)acryloyl)p...)
Show SMILES O=C(\C=C\c1ccco1)c1ccc(cc1)N1C(=O)[C@H]2[C@@H]3C[C@@H](C=C3)[C@H]2C1=O
Show InChI InChI=1/C22H17NO4/c24-18(10-9-17-2-1-11-27-17)13-5-7-16(8-6-13)23-21(25)19-14-3-4-15(12-14)20(19)22(23)26/h1-11,14-15,19-20H,12H2/b10-9+/t14-,15+,19-,20+
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0.595n/a 0.655n/an/an/an/an/an/a



Cumhuriyet University



Assay Description
Esterase activity assay was performed based on the method of by Verpoorte et al. [Verpoorte et al., J. Biol. Chem., 242:4221-4229] as described in pr...


Bioorg Chem 70: 118-125 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM222058
PNG
((3aR,4S,7R,7aS)-2-(4-((E)-3-(thiophen-2-yl)acryloy...)
Show SMILES O=C(\C=C\c1cccs1)c1ccc(cc1)N1C(=O)[C@H]2[C@@H]3C[C@@H](C=C3)[C@H]2C1=O
Show InChI InChI=1/C22H17NO3S/c24-18(10-9-17-2-1-11-27-17)13-5-7-16(8-6-13)23-21(25)19-14-3-4-15(12-14)20(19)22(23)26/h1-11,14-15,19-20H,12H2/b10-9+/t14-,15+,19-,20+
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0.636n/a 0.711n/an/an/an/an/an/a



Cumhuriyet University



Assay Description
Esterase activity assay was performed based on the method of by Verpoorte et al. [Verpoorte et al., J. Biol. Chem., 242:4221-4229] as described in pr...


Bioorg Chem 70: 118-125 (2017)

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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0.747n/a 0.996n/an/an/an/an/an/a



Cumhuriyet University



Assay Description
Esterase activity assay was performed based on the method of by Verpoorte et al. [Verpoorte et al., J. Biol. Chem., 242:4221-4229] as described in pr...


Bioorg Chem 70: 118-125 (2017)

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


(Homo sapiens (human))
BDBM50005000
PNG
(CHEMBL2392425)
Show SMILES NS(=O)(=O)c1ccc(cc1)\N=C1\NC(=O)\C(S1)=C\c1cc(O)ccc1Br
Show InChI InChI=1S/C16H12BrN3O4S2/c17-13-6-3-11(21)7-9(13)8-14-15(22)20-16(25-14)19-10-1-4-12(5-2-10)26(18,23)24/h1-8,21H,(H2,18,23,24)(H,19,20,22)/b14-8-
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n/an/a 2.10n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of full length carbonic anhydrase-1 in human erythrocytes


Bioorg Med Chem Lett 23: 3496-9 (2013)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50004961
PNG
(CHEMBL2392428)
Show SMILES CC1=NN(C(=O)\C1=C/C=C/c1ccccc1)c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C19H17N3O3S/c1-14-18(9-5-8-15-6-3-2-4-7-15)19(23)22(21-14)16-10-12-17(13-11-16)26(20,24)25/h2-13H,1H3,(H2,20,24,25)/b8-5+,18-9-
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n/an/a 3.10n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of full length carbonic anhydrase-1 in human erythrocytes


Bioorg Med Chem Lett 23: 3496-9 (2013)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50161486
PNG
(CHEMBL3787502)
Show SMILES COc1ccc2CC[C@@H](Cc2c1)NC(=O)N(C)C
Show InChI InChI=1S/C19H22N2O3S/c1-15(2)20-12-14-24-19-10-6-9-18-17(19)11-13-21(18)25(22,23)16-7-4-3-5-8-16/h3-11,13,15,20H,12,14H2,1-2H3
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n/an/a 7.70n/an/an/an/an/an/a



Erzurum Technical University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 using 4-nitrophenylacetate as substrate by spectrophotometric analysis


Bioorg Med Chem 24: 2318-29 (2016)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50161487
PNG
(CHEMBL3786516)
Show SMILES COc1ccc2CC(CCc2c1)NC(=O)N(C)C
Show InChI InChI=1S/C16H16N2O3S/c17-9-11-21-14-7-6-13-8-10-18(16(13)12-14)22(19,20)15-4-2-1-3-5-15/h1-8,10,12H,9,11,17H2
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n/an/a 8.20n/an/an/an/an/an/a



Erzurum Technical University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 using 4-nitrophenylacetate as substrate by spectrophotometric analysis


Bioorg Med Chem 24: 2318-29 (2016)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50161491
PNG
(CHEMBL3786651)
Show SMILES COc1cccc2C[C@H](CCc12)NC(=O)N(C)C
Show InChI InChI=1/C14H20N2O2/c1-16(2)14(17)15-11-7-8-12-10(9-11)5-4-6-13(12)18-3/h4-6,11H,7-9H2,1-3H3,(H,15,17)/t11-/s2
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n/an/a 8.20n/an/an/an/an/an/a



Erzurum Technical University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 using 4-nitrophenylacetate as substrate by spectrophotometric analysis


Bioorg Med Chem 24: 2318-29 (2016)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50161481
PNG
(CHEMBL3785391)
Show SMILES CN(C)C(=O)NC1CCc2cc(O)ccc2C1
Show InChI InChI=1S/C21H24N2O3S/c24-27(25,18-8-3-1-4-9-18)23-15-12-19-20(23)10-7-11-21(19)26-17-16-22-13-5-2-6-14-22/h1,3-4,7-12,15H,2,5-6,13-14,16-17H2
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n/an/a 9.60n/an/an/an/an/an/a



Erzurum Technical University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 using 4-nitrophenylacetate as substrate by spectrophotometric analysis


Bioorg Med Chem 24: 2318-29 (2016)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50161480
PNG
(CHEMBL3786937)
Show SMILES CN(C)C(=O)N[C@H]1CCc2c(O)cccc2C1
Show InChI InChI=1S/C24H24N2O4S/c1-29-21-7-5-6-19(16-21)18-25-13-15-30-22-11-10-20-12-14-26(24(20)17-22)31(27,28)23-8-3-2-4-9-23/h2-12,14,16-17,25H,13,15,18H2,1H3
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n/an/a 9.70n/an/an/an/an/an/a



Erzurum Technical University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 using 4-nitrophenylacetate as substrate by spectrophotometric analysis


Bioorg Med Chem 24: 2318-29 (2016)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50161482
PNG
(CHEMBL3785207)
Show SMILES CN(C)C(=O)N[C@H]1CCc2ccc(O)cc2C1
Show InChI InChI=1S/C18H20N2O3S/c1-2-19-12-14-23-18-10-6-9-17-16(18)11-13-20(17)24(21,22)15-7-4-3-5-8-15/h3-11,13,19H,2,12,14H2,1H3
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n/an/a 10n/an/an/an/an/an/a



Erzurum Technical University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 using 4-nitrophenylacetate as substrate by spectrophotometric analysis


Bioorg Med Chem 24: 2318-29 (2016)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Bos taurus)
BDBM50004262
PNG
(CHEMBL1438301)
Show SMILES NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccs2)cc1
Show InChI InChI=1S/C12H11N3O3S3/c13-21(17,18)9-5-3-8(4-6-9)14-12(19)15-11(16)10-2-1-7-20-10/h1-7H,(H2,13,17,18)(H2,14,15,16,19)
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n/an/a 11n/an/an/an/an/an/a



COMSATS Institute of Information Technology

Curated by ChEMBL


Assay Description
Inhibition of bovine erythrocyte carbonic anhydrase 2 using p-nitrophenyl acetate as substrate preincubated for 10 mins before substrate addition mea...


Eur J Med Chem 78: 140-50 (2014)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM10882
PNG
(6-ethoxy-1,3-benzothiazole-2-sulfonamide | CHEMBL1...)
Show SMILES CCOc1ccc2nc(sc2c1)S(N)(=O)=O
Show InChI InChI=1S/C9H10N2O3S2/c1-2-14-6-3-4-7-8(5-6)15-9(11-7)16(10,12)13/h3-5H,2H2,1H3,(H2,10,12,13)
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n/an/a 16n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of full length carbonic anhydrase-1 in human erythrocytes


Bioorg Med Chem Lett 23: 3496-9 (2013)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50161478
PNG
(CHEMBL3787223)
Show SMILES COc1ccc2CC(CCc2c1)NS(=O)(=O)N(C)C
Show InChI InChI=1S/C22H26N2O3S/c25-28(26,19-9-4-3-5-10-19)24-16-13-20-21(24)11-8-12-22(20)27-18-17-23-14-6-1-2-7-15-23/h3-5,8-13,16H,1-2,6-7,14-15,17-18H2
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n/an/a 17n/an/an/an/an/an/a



Erzurum Technical University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 using 4-nitrophenylacetate as substrate by spectrophotometric analysis


Bioorg Med Chem 24: 2318-29 (2016)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50004999
PNG
(CHEMBL1387347)
Show SMILES NS(=O)(=O)c1cc(C(=O)NCCOc2ccccc2)c(Cl)cc1Cl
Show InChI InChI=1S/C15H14Cl2N2O4S/c16-12-9-13(17)14(24(18,21)22)8-11(12)15(20)19-6-7-23-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,19,20)(H2,18,21,22)
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n/an/a 17n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of full length carbonic anhydrase-1 in human erythrocytes


Bioorg Med Chem Lett 23: 3496-9 (2013)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50259373
PNG
(CHEMBL507085 | tert-Butyl2-((3-(4-benzoyl-5-phenyl...)
Show SMILES CC(=O)C(=NNc1cccc(c1)-n1nc(C(=O)Nc2nnc(s2)S(N)(=O)=O)c(C(=O)c2ccccc2)c1-c1ccccc1)C(=O)OC(C)(C)C
Show InChI InChI=1S/C33H30N8O7S2/c1-19(42)25(30(45)48-33(2,3)4)37-36-22-16-11-17-23(18-22)41-27(20-12-7-5-8-13-20)24(28(43)21-14-9-6-10-15-21)26(40-41)29(44)35-31-38-39-32(49-31)50(34,46)47/h5-18,36H,1-4H3,(H2,34,46,47)(H,35,38,44)
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n/an/a 20n/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of CO2-hydratase activity of human carbonic anhydrase 1 by CO2 hydration method


Bioorg Med Chem 17: 3295-301 (2009)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50330339
PNG
(CHEMBL1276018 | Ethyl1-(3-(2-(1,3-dioxo-1-phenylbu...)
Show SMILES CCOC(=O)c1c(nn(c1-c1ccccc1)-c1cccc(NN=C(C(C)=O)C(=O)c2ccccc2)c1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C31H26N8O7S2/c1-3-46-29(43)23-25(28(42)33-30-36-37-31(47-30)48(32,44)45)38-39(26(23)19-11-6-4-7-12-19)22-16-10-15-21(17-22)34-35-24(18(2)40)27(41)20-13-8-5-9-14-20/h4-17,34H,3H2,1-2H3,(H2,32,44,45)(H,33,36,42)
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n/an/a 20n/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 esterase activity by spectrophotometry


Eur J Med Chem 45: 4769-73 (2010)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50161485
PNG
(CHEMBL3786719)
Show SMILES CN(C)S(=O)(=O)NC1CCc2ccc(O)cc2C1
Show InChI InChI=1S/C21H24N2O4S/c24-28(25,18-5-2-1-3-6-18)23-13-9-19-20(23)7-4-8-21(19)27-16-12-22-17-10-14-26-15-11-17/h1-9,13,17,22H,10-12,14-16H2
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n/an/a 29n/an/an/an/an/an/a



Erzurum Technical University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 using 4-nitrophenylacetate as substrate by spectrophotometric analysis


Bioorg Med Chem 24: 2318-29 (2016)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50161484
PNG
(CHEMBL3786442)
Show SMILES CN(C)S(=O)(=O)N[C@H]1CCc2cc(O)ccc2C1
Show InChI InChI=1/C12H18N2O3S/c1-14(2)18(16,17)13-11-5-3-10-8-12(15)6-4-9(10)7-11/h4,6,8,11,13,15H,3,5,7H2,1-2H3/t11-/s2
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n/an/a 30n/an/an/an/an/an/a



Erzurum Technical University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 using 4-nitrophenylacetate as substrate by spectrophotometric analysis


Bioorg Med Chem 24: 2318-29 (2016)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM10890
PNG
(1-N-(3-chloro-1H-indol-7-yl)benzene-1,4-disulfonam...)
Show SMILES NS(=O)(=O)c1ccc(cc1)S(=O)(=O)Nc1cccc2c(Cl)c[nH]c12
Show InChI InChI=1S/C14H12ClN3O4S2/c15-12-8-17-14-11(12)2-1-3-13(14)18-24(21,22)10-6-4-9(5-7-10)23(16,19)20/h1-8,17-18H,(H2,16,19,20)
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n/an/a 31n/an/an/an/an/an/a



Bruker-AXS s.r.l.

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against human carbonic anhydrase I


Bioorg Med Chem Lett 14: 337-41 (2003)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Bos taurus)
BDBM50068231
PNG
(CHEMBL3403326)
Show SMILES NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccc(F)cc2)cc1
Show InChI InChI=1S/C14H15FN2O4S2/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,9-10H2,(H2,16,18,19)
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n/an/a 35n/an/an/an/an/an/a



Forman Christian College (A Chartered University)

Curated by ChEMBL


Assay Description
Inhibition of bovine carbonic anhydrase 2 assessed as hydrolysis of p-nitrophenyl acetate after 30 mins by spectrophotometric method


Bioorg Med Chem 23: 2435-44 (2015)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50004954
PNG
(CHEMBL2392432)
Show SMILES NS(=O)(=O)c1ccc(CNC2CC(=O)N(C2=O)c2cccc(Br)c2)cc1
Show InChI InChI=1S/C17H16BrN3O4S/c18-12-2-1-3-13(8-12)21-16(22)9-15(17(21)23)20-10-11-4-6-14(7-5-11)26(19,24)25/h1-8,15,20H,9-10H2,(H2,19,24,25)
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n/an/a 36n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of full length carbonic anhydrase-1 in human erythrocytes


Bioorg Med Chem Lett 23: 3496-9 (2013)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50134329
PNG
(CHEMBL122708 | Sulfamic acid (11R,12S,15S,16S)-13-...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(OS(N)(=O)=O)ccc34)[C@@H]1CCC2=O
Show InChI InChI=1S/C18H23NO4S/c1-18-9-8-14-13-5-3-12(23-24(19,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16H,2,4,6-9H2,1H3,(H2,19,21,22)/t14-,15-,16+,18+/m1/s1
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n/an/a 37n/an/an/an/an/an/a



Bruker-AXS s.r.l.

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against human carbonic anhydrase I


Bioorg Med Chem Lett 14: 337-41 (2003)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50018669
PNG
(CHEMBL3291012)
Show SMILES COc1ccc(cc1)-c1ccc(cc1)S(=O)(=O)NC(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C14H17NO9P2S/c1-24-12-6-2-10(3-7-12)11-4-8-13(9-5-11)27(22,23)15-14(25(16,17)18)26(19,20)21/h2-9,14-15H,1H3,(H2,16,17,18)(H2,19,20,21)
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n/an/a 41n/an/an/an/an/an/a



Universit£ degli Studi

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 1 pretreated for 15 mins by stopped flow CO2 hydrase assay


Bioorg Med Chem Lett 24: 2617-20 (2014)

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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n/an/a 48n/an/an/an/an/an/a



Universit£ degli Studi 'Aldo Moro' di Bari

Curated by ChEMBL


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


Bioorg Med Chem Lett 24: 1941-3 (2014)

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


(Homo sapiens (human))
BDBM50330337
PNG
(CHEMBL1276394 | Ethyl1-(3-iodophenyl)-5-phenyl-3-(...)
Show SMILES CCOC(=O)c1c(nn(c1-c1ccccc1)-c1cccc(I)c1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C21H17IN6O5S2/c1-2-33-19(30)15-16(18(29)24-20-25-26-21(34-20)35(23,31)32)27-28(14-10-6-9-13(22)11-14)17(15)12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H2,23,31,32)(H,24,25,29)
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n/an/a 50n/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 esterase activity by spectrophotometry


Eur J Med Chem 45: 4769-73 (2010)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM10881
PNG
(CHEMBL288100 | METHAZOLAMIDE | MZA3 | Methazolamid...)
Show SMILES CC(=O)N=c1sc(nn1C)S(N)(=O)=O
Show InChI InChI=1S/C5H8N4O3S2/c1-3(10)7-4-9(2)8-5(13-4)14(6,11)12/h1-2H3,(H2,6,11,12)
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n/an/a 50n/an/an/an/an/an/a



Bruker-AXS s.r.l.

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against human carbonic anhydrase I


Bioorg Med Chem Lett 14: 337-41 (2003)

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


(Bos taurus)
BDBM50004258
PNG
(CHEMBL3237498)
Show SMILES NS(=O)(=O)c1cccc(NC(=S)NC(=O)c2cccs2)c1
Show InChI InChI=1S/C12H11N3O3S3/c13-21(17,18)9-4-1-3-8(7-9)14-12(19)15-11(16)10-5-2-6-20-10/h1-7H,(H2,13,17,18)(H2,14,15,16,19)
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n/an/a 52n/an/an/an/an/an/a



COMSATS Institute of Information Technology

Curated by ChEMBL


Assay Description
Inhibition of bovine erythrocyte carbonic anhydrase 2 using p-nitrophenyl acetate as substrate preincubated for 10 mins before substrate addition mea...


Eur J Med Chem 78: 140-50 (2014)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50259370
PNG
(CHEMBL499578 | Diethyl-2-((3-(4-benzoyl-5-phenyl-3...)
Show SMILES CCOC(=O)C(=NNc1cccc(c1)-n1nc(C(=O)Nc2nnc(s2)S(N)(=O)=O)c(C(=O)c2ccccc2)c1-c1ccccc1)C(=O)OCC
Show InChI InChI=1S/C32H28N8O8S2/c1-3-47-29(43)25(30(44)48-4-2)36-35-21-16-11-17-22(18-21)40-26(19-12-7-5-8-13-19)23(27(41)20-14-9-6-10-15-20)24(39-40)28(42)34-31-37-38-32(49-31)50(33,45)46/h5-18,35H,3-4H2,1-2H3,(H2,33,45,46)(H,34,37,42)
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n/an/a 55n/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of CO2-hydratase activity of human carbonic anhydrase 1 by CO2 hydration method


Bioorg Med Chem 17: 3295-301 (2009)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Bos taurus)
BDBM50068223
PNG
(CHEMBL3403323)
Show SMILES Cc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C13H14N2O4S2/c1-10-2-6-13(7-3-10)21(18,19)15-11-4-8-12(9-5-11)20(14,16)17/h2-9,15H,1H3,(H2,14,16,17)
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n/an/a 57n/an/an/an/an/an/a



Forman Christian College (A Chartered University)

Curated by ChEMBL


Assay Description
Inhibition of bovine carbonic anhydrase 2 assessed as hydrolysis of p-nitrophenyl acetate after 30 mins by spectrophotometric method


Bioorg Med Chem 23: 2435-44 (2015)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM237337
PNG
(N-(3-morpholinopropyl)benzene-1,4-disulfonamide (I...)
Show SMILES NS(=O)(=O)c1ccc(cc1)S(=O)(=O)NCCCN1CCOCC1
Show InChI InChI=1S/C13H21N3O5S2/c14-22(17,18)12-2-4-13(5-3-12)23(19,20)15-6-1-7-16-8-10-21-11-9-16/h2-5,15H,1,6-11H2,(H2,14,17,18)
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n/an/a 57.7n/an/an/an/an/an/a



UniversitÓ di Firenze



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA catalysed CO2 hydration activity [Khalifah et al., J. Biol. Chem., ...


J Enzyme Inhib Med Chem 28: 289-93 (2013)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM237338
PNG
(N-(4-diethylaminoethoxybenzyl)benzene-1,4-bis-sulf...)
Show SMILES CCN(CC)CCOc1ccc(CNS(=O)(=O)c2ccc(cc2)S(N)(=O)=O)cc1
Show InChI InChI=1S/C19H27N3O5S2/c1-3-22(4-2)13-14-27-17-7-5-16(6-8-17)15-21-29(25,26)19-11-9-18(10-12-19)28(20,23)24/h5-12,21H,3-4,13-15H2,1-2H3,(H2,20,23,24)
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n/an/a 59.8n/an/an/an/an/an/a



UniversitÓ di Firenze



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA catalysed CO2 hydration activity [Khalifah et al., J. Biol. Chem., ...


J Enzyme Inhib Med Chem 28: 289-93 (2013)

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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n/an/a 60n/an/an/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Inhibition of CA-12 (unknown origin) after 15 mins by CO2 hydration assay


Bioorg Med Chem Lett 24: 3422-5 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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n/an/a 61n/an/an/an/an/an/a



Universit£ degli Studi 'Aldo Moro' di Bari

Curated by ChEMBL


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


Bioorg Med Chem Lett 24: 1941-3 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM50018626
PNG
(CHEMBL3291002)
Show SMILES OP(O)(=O)C(NS(=O)(=O)c1ccc(Br)cc1)P(O)(O)=O
Show InChI InChI=1S/C7H10BrNO8P2S/c8-5-1-3-6(4-2-5)20(16,17)9-7(18(10,11)12)19(13,14)15/h1-4,7,9H,(H2,10,11,12)(H2,13,14,15)
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n/an/a 62n/an/an/an/an/an/a



Universit£ degli Studi

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 12 pretreated for 15 mins by stopped flow CO2 hydrase assay


Bioorg Med Chem Lett 24: 2617-20 (2014)

More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM50018670
PNG
(CHEMBL3291013)
Show SMILES OP(O)(=O)C(NS(=O)(=O)c1ccc(cc1)-c1ccc(cc1)[N+]([O-])=O)P(O)(O)=O
Show InChI InChI=1S/C13H14N2O10P2S/c16-15(17)11-5-1-9(2-6-11)10-3-7-12(8-4-10)28(24,25)14-13(26(18,19)20)27(21,22)23/h1-8,13-14H,(H2,18,19,20)(H2,21,22,23)
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n/an/a 65n/an/an/an/an/an/a



Universit£ degli Studi

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 12 pretreated for 15 mins by stopped flow CO2 hydrase assay


Bioorg Med Chem Lett 24: 2617-20 (2014)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM10881
PNG
(CHEMBL288100 | METHAZOLAMIDE | MZA3 | Methazolamid...)
Show SMILES CC(=O)N=c1sc(nn1C)S(N)(=O)=O
Show InChI InChI=1S/C5H8N4O3S2/c1-3(10)7-4-9(2)8-5(13-4)14(6,11)12/h1-2H3,(H2,6,11,12)
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n/an/a 68n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration assay


Eur J Med Chem 62: 597-604 (2013)

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


(Homo sapiens (human))
BDBM50330334
PNG
(CHEMBL1276024 | Ethyl1-(2-methyl-1-(2-oxopropyl)-1...)
Show SMILES CCOC(=O)c1c(nn(c1-c1ccccc1)-c1cccc2n(CC(C)=O)c(C)cc12)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C27H25N7O6S2/c1-4-40-25(37)21-22(24(36)29-26-30-31-27(41-26)42(28,38)39)32-34(23(21)17-9-6-5-7-10-17)20-12-8-11-19-18(20)13-15(2)33(19)14-16(3)35/h5-13H,4,14H2,1-3H3,(H2,28,38,39)(H,29,30,36)
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n/an/a 70n/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 esterase activity by spectrophotometry


Eur J Med Chem 45: 4769-73 (2010)

More data for this
Ligand-Target Pair
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