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Compile Data Set for Download or QSAR

Found 519 hits of ic50 for UniProtKB: P00915   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50252992
PNG
(CHEMBL4100496)
Show SMILES Clc1ccc(cc1)-c1ccc(\C=N\NC(=O)CSc2nnc(Nc3ccccc3)s2)o1
Show InChI InChI=1S/C21H16ClN5O2S2/c22-15-8-6-14(7-9-15)18-11-10-17(29-18)12-23-25-19(28)13-30-21-27-26-20(31-21)24-16-4-2-1-3-5-16/h1-12H,13H2,(H,24,26)(H,25,28)/b23-12+
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n/an/a 0.140n/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Inhibition of carbonic anhydrase-1 in human erythrocyte membranes assessed as reduction in H+ release using CO2 as substrate by bromine thymol blue i...


Bioorg Med Chem 25: 3547-3554 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50252993
PNG
(CHEMBL4073678)
Show SMILES [O-][N+](=O)c1ccccc1-c1ccc(\C=N\NC(=O)CSc2nnc(Nc3ccccc3)s2)o1
Show InChI InChI=1S/C21H16N6O4S2/c28-19(13-32-21-26-25-20(33-21)23-14-6-2-1-3-7-14)24-22-12-15-10-11-18(31-15)16-8-4-5-9-17(16)27(29)30/h1-12H,13H2,(H,23,25)(H,24,28)/b22-12+
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n/an/a 0.210n/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Inhibition of carbonic anhydrase-1 in human erythrocyte membranes assessed as reduction in H+ release using CO2 as substrate by bromine thymol blue i...


Bioorg Med Chem 25: 3547-3554 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50252997
PNG
(CHEMBL4098116)
Show SMILES [O-][N+](=O)c1cc(Cl)ccc1-c1ccc(\C=N\NC(=O)CSc2nnc(Nc3ccccc3)s2)o1
Show InChI InChI=1S/C21H15ClN6O4S2/c22-13-6-8-16(17(10-13)28(30)31)18-9-7-15(32-18)11-23-25-19(29)12-33-21-27-26-20(34-21)24-14-4-2-1-3-5-14/h1-11H,12H2,(H,24,26)(H,25,29)/b23-11+
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n/an/a 0.280n/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Inhibition of carbonic anhydrase-1 in human erythrocyte membranes assessed as reduction in H+ release using CO2 as substrate by bromine thymol blue i...


Bioorg Med Chem 25: 3547-3554 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50258998
PNG
(CHEMBL4099344)
Show SMILES O=C(CSC(=S)NN1CCSCC1)NCc1ccc2OCOc2c1
Show InChI InChI=1S/C15H19N3O3S3/c19-14(9-24-15(22)17-18-3-5-23-6-4-18)16-8-11-1-2-12-13(7-11)21-10-20-12/h1-2,7H,3-6,8-10H2,(H,16,19)(H,17,22)
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n/an/a 0.288n/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte carbonic anhydrase-1


Eur J Med Chem 125: 190-196 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50252996
PNG
(CHEMBL4097972)
Show SMILES Clc1ccc(-c2ccc(\C=N\NC(=O)CSc3nnc(Nc4ccccc4)s3)o2)c(Cl)c1
Show InChI InChI=1S/C21H15Cl2N5O2S2/c22-13-6-8-16(17(23)10-13)18-9-7-15(30-18)11-24-26-19(29)12-31-21-28-27-20(32-21)25-14-4-2-1-3-5-14/h1-11H,12H2,(H,25,27)(H,26,29)/b24-11+
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n/an/a 0.290n/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Inhibition of carbonic anhydrase-1 in human erythrocyte membranes assessed as reduction in H+ release using CO2 as substrate by bromine thymol blue i...


Bioorg Med Chem 25: 3547-3554 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50252994
PNG
(CHEMBL4082551)
Show SMILES [O-][N+](=O)c1ccc(cc1)-c1ccc(\C=N\NC(=O)CSc2nnc(Nc3ccccc3)s2)o1
Show InChI InChI=1S/C21H16N6O4S2/c28-19(13-32-21-26-25-20(33-21)23-15-4-2-1-3-5-15)24-22-12-17-10-11-18(31-17)14-6-8-16(9-7-14)27(29)30/h1-12H,13H2,(H,23,25)(H,24,28)/b22-12+
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n/an/a 0.290n/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Inhibition of carbonic anhydrase-1 in human erythrocyte membranes assessed as reduction in H+ release using CO2 as substrate by bromine thymol blue i...


Bioorg Med Chem 25: 3547-3554 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50258992
PNG
(CHEMBL4081323)
Show SMILES O=C(CSC(=S)NN1CCOCC1)NCc1ccc2OCOc2c1
Show InChI InChI=1S/C15H19N3O4S2/c19-14(9-24-15(23)17-18-3-5-20-6-4-18)16-8-11-1-2-12-13(7-11)22-10-21-12/h1-2,7H,3-6,8-10H2,(H,16,19)(H,17,23)
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n/an/a 0.346n/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte carbonic anhydrase-1


Eur J Med Chem 125: 190-196 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50253005
PNG
(CHEMBL4076887)
Show SMILES Clc1ccc(cc1Cl)-c1ccc(\C=N\NC(=O)CSc2nnc(Nc3ccccc3)s2)o1
Show InChI InChI=1S/C21H15Cl2N5O2S2/c22-16-8-6-13(10-17(16)23)18-9-7-15(30-18)11-24-26-19(29)12-31-21-28-27-20(32-21)25-14-4-2-1-3-5-14/h1-11H,12H2,(H,25,27)(H,26,29)/b24-11+
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n/an/a 0.450n/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Inhibition of carbonic anhydrase-1 in human erythrocyte membranes assessed as reduction in H+ release using CO2 as substrate by bromine thymol blue i...


Bioorg Med Chem 25: 3547-3554 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(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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0.442 -12.8 0.466n/an/an/an/a7.425



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)


Article DOI: 10.1016/j.bioorg.2016.12.001
BindingDB Entry DOI: 10.7270/Q2CF9NZB
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(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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0.475 -12.7 0.506n/an/an/an/a7.425



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)


Article DOI: 10.1016/j.bioorg.2016.12.001
BindingDB Entry DOI: 10.7270/Q2CF9NZB
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50258995
PNG
(CHEMBL4060713)
Show SMILES O=C(CSC(=S)NN1CCN(CC1)c1ccccc1)NCc1ccc2OCOc2c1
Show InChI InChI=1S/C21H24N4O3S2/c26-20(22-13-16-6-7-18-19(12-16)28-15-27-18)14-30-21(29)23-25-10-8-24(9-11-25)17-4-2-1-3-5-17/h1-7,12H,8-11,13-15H2,(H,22,26)(H,23,29)
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n/an/a 0.518n/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte carbonic anhydrase-1


Eur J Med Chem 125: 190-196 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50258993
PNG
(CHEMBL4062231)
Show SMILES CN1CCN(CC1)NC(=S)SCC(=O)NCc1ccc2OCOc2c1
Show InChI InChI=1S/C16H22N4O3S2/c1-19-4-6-20(7-5-19)18-16(24)25-10-15(21)17-9-12-2-3-13-14(8-12)23-11-22-13/h2-3,8H,4-7,9-11H2,1H3,(H,17,21)(H,18,24)
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n/an/a 0.535n/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte carbonic anhydrase-1


Eur J Med Chem 125: 190-196 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(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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0.529 -12.6 0.537n/an/an/an/a7.425



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)


Article DOI: 10.1016/j.bioorg.2016.12.001
BindingDB Entry DOI: 10.7270/Q2CF9NZB
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50258997
PNG
(CHEMBL4089189)
Show SMILES O=C(CSC(=S)NN1CCCCC1)NCc1ccc2OCOc2c1
Show InChI InChI=1S/C16H21N3O3S2/c20-15(10-24-16(23)18-19-6-2-1-3-7-19)17-9-12-4-5-13-14(8-12)22-11-21-13/h4-5,8H,1-3,6-7,9-11H2,(H,17,20)(H,18,23)
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n/an/a 0.556n/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte carbonic anhydrase-1


Eur J Med Chem 125: 190-196 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50253004
PNG
(CHEMBL4072122)
Show SMILES [O-][N+](=O)c1cccc(c1)-c1ccc(\C=N\NC(=O)CSc2nnc(Nc3ccccc3)s2)o1
Show InChI InChI=1S/C21H16N6O4S2/c28-19(13-32-21-26-25-20(33-21)23-15-6-2-1-3-7-15)24-22-12-17-9-10-18(31-17)14-5-4-8-16(11-14)27(29)30/h1-12H,13H2,(H,23,25)(H,24,28)/b22-12+
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n/an/a 0.560n/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Inhibition of carbonic anhydrase-1 in human erythrocyte membranes assessed as reduction in H+ release using CO2 as substrate by bromine thymol blue i...


Bioorg Med Chem 25: 3547-3554 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50252991
PNG
(CHEMBL4064130)
Show SMILES Clc1cccc(c1)-c1ccc(\C=N\NC(=O)CSc2nnc(Nc3ccccc3)s2)o1
Show InChI InChI=1S/C21H16ClN5O2S2/c22-15-6-4-5-14(11-15)18-10-9-17(29-18)12-23-25-19(28)13-30-21-27-26-20(31-21)24-16-7-2-1-3-8-16/h1-12H,13H2,(H,24,26)(H,25,28)/b23-12+
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n/an/a 0.570n/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Inhibition of carbonic anhydrase-1 in human erythrocyte membranes assessed as reduction in H+ release using CO2 as substrate by bromine thymol blue i...


Bioorg Med Chem 25: 3547-3554 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(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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0.405 -12.8 0.573n/an/an/an/a7.425



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)


Article DOI: 10.1016/j.bioorg.2016.12.001
BindingDB Entry DOI: 10.7270/Q2CF9NZB
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(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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0.523 -12.7 0.579n/an/an/an/a7.425



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)


Article DOI: 10.1016/j.bioorg.2016.12.001
BindingDB Entry DOI: 10.7270/Q2CF9NZB
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(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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0.501 -12.7 0.597n/an/an/an/a7.425



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)


Article DOI: 10.1016/j.bioorg.2016.12.001
BindingDB Entry DOI: 10.7270/Q2CF9NZB
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(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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0.605 -12.6 0.597n/an/an/an/a7.425



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)


Article DOI: 10.1016/j.bioorg.2016.12.001
BindingDB Entry DOI: 10.7270/Q2CF9NZB
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(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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0.469 -12.7 0.606n/an/an/an/a7.425



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)


Article DOI: 10.1016/j.bioorg.2016.12.001
BindingDB Entry DOI: 10.7270/Q2CF9NZB
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(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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0.549 -12.6 0.611n/an/an/an/a7.425



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)


Article DOI: 10.1016/j.bioorg.2016.12.001
BindingDB Entry DOI: 10.7270/Q2CF9NZB
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(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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0.518 -12.7 0.619n/an/an/an/a7.425



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)


Article DOI: 10.1016/j.bioorg.2016.12.001
BindingDB Entry DOI: 10.7270/Q2CF9NZB
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50258999
PNG
(CHEMBL4082586)
Show SMILES COc1ccc(cc1)N1CCN(CC1)NC(=S)SCC(=O)NCc1ccc2OCOc2c1
Show InChI InChI=1S/C22H26N4O4S2/c1-28-18-5-3-17(4-6-18)25-8-10-26(11-9-25)24-22(31)32-14-21(27)23-13-16-2-7-19-20(12-16)30-15-29-19/h2-7,12H,8-11,13-15H2,1H3,(H,23,27)(H,24,31)
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n/an/a 0.624n/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte carbonic anhydrase-1


Eur J Med Chem 125: 190-196 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(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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0.513 -12.7 0.639n/an/an/an/a7.425



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)


Article DOI: 10.1016/j.bioorg.2016.12.001
BindingDB Entry DOI: 10.7270/Q2CF9NZB
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(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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0.603 -12.6 0.650n/an/an/an/a7.425



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)


Article DOI: 10.1016/j.bioorg.2016.12.001
BindingDB Entry DOI: 10.7270/Q2CF9NZB
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(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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0.595 -12.6 0.655n/an/an/an/a7.425



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)


Article DOI: 10.1016/j.bioorg.2016.12.001
BindingDB Entry DOI: 10.7270/Q2CF9NZB
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50258994
PNG
(CHEMBL4072105)
Show SMILES CCN1CCN(CC1)NC(=S)SCC(=O)NCc1ccc2OCOc2c1
Show InChI InChI=1S/C17H24N4O3S2/c1-2-20-5-7-21(8-6-20)19-17(25)26-11-16(22)18-10-13-3-4-14-15(9-13)24-12-23-14/h3-4,9H,2,5-8,10-12H2,1H3,(H,18,22)(H,19,25)
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n/an/a 0.677n/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte carbonic anhydrase-1


Eur J Med Chem 125: 190-196 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50258996
PNG
(CHEMBL4069396)
Show SMILES O=C(CSC(=S)NN1CCN(CC1)c1ncccn1)NCc1ccc2OCOc2c1
Show InChI InChI=1S/C19H22N6O3S2/c26-17(22-11-14-2-3-15-16(10-14)28-13-27-15)12-30-19(29)23-25-8-6-24(7-9-25)18-20-4-1-5-21-18/h1-5,10H,6-9,11-13H2,(H,22,26)(H,23,29)
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n/an/a 0.699n/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte carbonic anhydrase-1


Eur J Med Chem 125: 190-196 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(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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0.636 -12.5 0.711n/an/an/an/a7.425



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)


Article DOI: 10.1016/j.bioorg.2016.12.001
BindingDB Entry DOI: 10.7270/Q2CF9NZB
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50252998
PNG
(CHEMBL4105008)
Show SMILES Clc1ccccc1-c1ccc(\C=N\NC(=O)CSc2nnc(Nc3ccccc3)s2)o1
Show InChI InChI=1S/C21H16ClN5O2S2/c22-17-9-5-4-8-16(17)18-11-10-15(29-18)12-23-25-19(28)13-30-21-27-26-20(31-21)24-14-6-2-1-3-7-14/h1-12H,13H2,(H,24,26)(H,25,28)/b23-12+
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n/an/a 0.770n/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Inhibition of carbonic anhydrase-1 in human erythrocyte membranes assessed as reduction in H+ release using CO2 as substrate by bromine thymol blue i...


Bioorg Med Chem 25: 3547-3554 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50258990
PNG
(CHEMBL4090426)
Show SMILES [O-][N+](=O)c1ccc(cc1)N1CCN(CC1)NC(=S)SCC(=O)NCc1ccc2OCOc2c1
Show InChI InChI=1S/C21H23N5O5S2/c27-20(22-12-15-1-6-18-19(11-15)31-14-30-18)13-33-21(32)23-25-9-7-24(8-10-25)16-2-4-17(5-3-16)26(28)29/h1-6,11H,7-10,12-14H2,(H,22,27)(H,23,32)
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n/an/a 0.903n/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte carbonic anhydrase-1


Eur J Med Chem 125: 190-196 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM10880
PNG
(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)
Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
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0.747 -12.4 0.996n/an/an/an/a7.425



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)


Article DOI: 10.1016/j.bioorg.2016.12.001
BindingDB Entry DOI: 10.7270/Q2CF9NZB
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50258991
PNG
(CHEMBL4061017)
Show SMILES CC1CCN(CC1)NC(=S)SCC(=O)NCc1ccc2OCOc2c1
Show InChI InChI=1S/C17H23N3O3S2/c1-12-4-6-20(7-5-12)19-17(24)25-10-16(21)18-9-13-2-3-14-15(8-13)23-11-22-14/h2-3,8,12H,4-7,9-11H2,1H3,(H,18,21)(H,19,24)
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n/an/a 1.70n/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte carbonic anhydrase-1


Eur J Med Chem 125: 190-196 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(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)


Article DOI: 10.1016/j.bmcl.2013.04.048
BindingDB Entry DOI: 10.7270/Q2GH9KFD
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(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)


Article DOI: 10.1016/j.bmcl.2013.04.048
BindingDB Entry DOI: 10.7270/Q2GH9KFD
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50252995
PNG
(CHEMBL4075535)
Show SMILES Brc1ccc(cc1)-c1ccc(\C=N\NC(=O)CSc2nnc(Nc3ccccc3)s2)o1
Show InChI InChI=1S/C21H16BrN5O2S2/c22-15-8-6-14(7-9-15)18-11-10-17(29-18)12-23-25-19(28)13-30-21-27-26-20(31-21)24-16-4-2-1-3-5-16/h1-12H,13H2,(H,24,26)(H,25,28)/b23-12+
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n/an/a 4.20n/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Inhibition of carbonic anhydrase-1 in human erythrocyte membranes assessed as reduction in H+ release using CO2 as substrate by bromine thymol blue i...


Bioorg Med Chem 25: 3547-3554 (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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n/an/a 5.80n/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Inhibition of carbonic anhydrase-1 in human erythrocyte membranes assessed as reduction in H+ release using CO2 as substrate by bromine thymol blue i...


Bioorg Med Chem 25: 3547-3554 (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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n/an/a 5.80n/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte carbonic anhydrase-1


Eur J Med Chem 125: 190-196 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50161486
PNG
(CHEMBL3787502)
Show SMILES COc1ccc2CC[C@@H](Cc2c1)NC(=O)N(C)C
Show InChI InChI=1/C14H20N2O2/c1-16(2)14(17)15-12-6-4-10-5-7-13(18-3)9-11(10)8-12/h5,7,9,12H,4,6,8H2,1-3H3,(H,15,17)/t12-/s2
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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)


Article DOI: 10.1016/j.bmc.2016.04.002
BindingDB Entry DOI: 10.7270/Q2930W3J
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(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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US Patent
n/an/a 8n/an/an/an/an/an/a



Naia Metabolic, Inc.

US Patent


Assay Description
Compounds which are CAIs are well known in the art, see for example, Pastorekova et al, Journal of Enzyme Inhibition and Medicinal Chemistry, 19(3), ...


US Patent US10172837 (2019)


Article DOI: 10.1016/j.bmcl.2008.07.073
BindingDB Entry DOI: 10.7270/Q2VT1V5M
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(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)


Article DOI: 10.1016/j.bmc.2016.04.002
BindingDB Entry DOI: 10.7270/Q2930W3J
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50161487
PNG
(CHEMBL3786516)
Show SMILES COc1ccc2CC(CCc2c1)NC(=O)N(C)C
Show InChI InChI=1/C14H20N2O2/c1-16(2)14(17)15-12-6-4-11-9-13(18-3)7-5-10(11)8-12/h5,7,9,12H,4,6,8H2,1-3H3,(H,15,17)
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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)


Article DOI: 10.1016/j.bmc.2016.04.002
BindingDB Entry DOI: 10.7270/Q2930W3J
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50043906
PNG
(CHEMBL269001 | Dorzolamide | MK-507 | US10172837, ...)
Show SMILES CCNC1CC(C)S(=O)(=O)c2sc(cc12)S(N)(=O)=O
Show InChI InChI=1/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)
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n/an/a 9n/an/an/an/an/an/a



Naia Metabolic, Inc.

US Patent


Assay Description
Compounds which are CAIs are well known in the art, see for example, Pastorekova et al, Journal of Enzyme Inhibition and Medicinal Chemistry, 19(3), ...


US Patent US10172837 (2019)


Article DOI: 10.1016/j.bmcl.2008.07.073
BindingDB Entry DOI: 10.7270/Q2VT1V5M
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50161481
PNG
(CHEMBL3785391)
Show SMILES CN(C)C(=O)NC1CCc2cc(O)ccc2C1
Show InChI InChI=1/C13H18N2O2/c1-15(2)13(17)14-11-5-3-10-8-12(16)6-4-9(10)7-11/h4,6,8,11,16H,3,5,7H2,1-2H3,(H,14,17)
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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)


Article DOI: 10.1016/j.bmc.2016.04.002
BindingDB Entry DOI: 10.7270/Q2930W3J
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50161480
PNG
(CHEMBL3786937)
Show SMILES CN(C)C(=O)N[C@H]1CCc2c(O)cccc2C1
Show InChI InChI=1/C13H18N2O2/c1-15(2)13(17)14-10-6-7-11-9(8-10)4-3-5-12(11)16/h3-5,10,16H,6-8H2,1-2H3,(H,14,17)/t10-/s2
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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)


Article DOI: 10.1016/j.bmc.2016.04.002
BindingDB Entry DOI: 10.7270/Q2930W3J
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50161482
PNG
(CHEMBL3785207)
Show SMILES CN(C)C(=O)N[C@H]1CCc2ccc(O)cc2C1
Show InChI InChI=1/C13H18N2O2/c1-15(2)13(17)14-11-5-3-9-4-6-12(16)8-10(9)7-11/h4,6,8,11,16H,3,5,7H2,1-2H3,(H,14,17)/t11-/s2
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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)


Article DOI: 10.1016/j.bmc.2016.04.002
BindingDB Entry DOI: 10.7270/Q2930W3J
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


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



Naia Metabolic, Inc.

US Patent


Assay Description
Compounds which are CAIs are well known in the art, see for example, Pastorekova et al, Journal of Enzyme Inhibition and Medicinal Chemistry, 19(3), ...


US Patent US10172837 (2019)


Article DOI: 10.1016/j.bmcl.2008.07.073
BindingDB Entry DOI: 10.7270/Q2VT1V5M
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM315269
PNG
(US10172837, Methazolamide)
Show SMILES CC(=O)\N=c1/sc(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)/b7-4-
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n/an/a 14n/an/an/an/an/an/a



Naia Metabolic, Inc.

US Patent


Assay Description
Compounds which are CAIs are well known in the art, see for example, Pastorekova et al, Journal of Enzyme Inhibition and Medicinal Chemistry, 19(3), ...


US Patent US10172837 (2019)


Article DOI: 10.1016/j.bmcl.2008.07.073
BindingDB Entry DOI: 10.7270/Q2VT1V5M
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(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)


Article DOI: 10.1016/j.bmcl.2013.04.048
BindingDB Entry DOI: 10.7270/Q2GH9KFD
More data for this
Ligand-Target Pair
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