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PubMed code 27298005

Compile data set for download or QSAR
Found 92 hits of Enzyme Inhibition Constant Data   
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 2


(Homo sapiens (human))
BDBM50180265
PNG
(CHEMBL3814523)
Show SMILES NS(=O)(=O)c1nnc(NC(=O)c2ccc(cc2)N2C3=C(C(C4=C2CCCC4=O)c2ccc(Cl)cc2)C(=O)CCC3)s1
Show InChI InChI=1S/C28H24ClN5O5S2/c29-17-11-7-15(8-12-17)23-24-19(3-1-5-21(24)35)34(20-4-2-6-22(36)25(20)23)18-13-9-16(10-14-18)26(37)31-27-32-33-28(40-27)41(30,38)39/h7-14,23H,1-6H2,(H2,30,38,39)(H,31,32,37)
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0.5n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50180247
PNG
(CHEMBL3814242)
Show SMILES CC1(C)CC(=O)C2=C(C1)N(C1=C(C2c2ccccc2)C(=O)CC(C)(C)C1)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C32H33N5O5S2/c1-31(2)14-21-26(23(38)16-31)25(18-8-6-5-7-9-18)27-22(15-32(3,4)17-24(27)39)37(21)20-12-10-19(11-13-20)28(40)34-29-35-36-30(43-29)44(33,41)42/h5-13,25H,14-17H2,1-4H3,(H2,33,41,42)(H,34,35,40)
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0.800n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (human))
BDBM50180248
PNG
(CHEMBL3813924)
Show SMILES Nc1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C9H9N5O3S2/c10-6-3-1-5(2-4-6)7(15)12-8-13-14-9(18-8)19(11,16)17/h1-4H,10H2,(H2,11,16,17)(H,12,13,15)
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1.30n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant membrane bound CA7 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (human))
BDBM50180249
PNG
(CHEMBL3814487)
Show SMILES NS(=O)(=O)c1nnc(NC(=O)c2ccc(cc2)[N+]([O-])=O)s1
Show InChI InChI=1S/C9H7N5O5S2/c10-21(18,19)9-13-12-8(20-9)11-7(15)5-1-3-6(4-2-5)14(16)17/h1-4H,(H2,10,18,19)(H,11,12,15)
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2n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant membrane bound CA7 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50180263
PNG
(CHEMBL3814420)
Show SMILES Cc1ccc(cc1)C1C2=C(CCCC2=O)N(C2=C1C(=O)CCC2)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C29H27N5O5S2/c1-16-8-10-17(11-9-16)24-25-20(4-2-6-22(25)35)34(21-5-3-7-23(36)26(21)24)19-14-12-18(13-15-19)27(37)31-28-32-33-29(40-28)41(30,38)39/h8-15,24H,2-7H2,1H3,(H2,30,38,39)(H,31,32,37)
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2.20n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50180245
PNG
(CHEMBL3814808)
Show SMILES CC1(C)CC(=O)C2=C(C1)N(C1=C(C2c2ccc(cc2)C#N)C(=O)CC(C)(C)C1)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C33H32N6O5S2/c1-32(2)13-22-27(24(40)15-32)26(19-7-5-18(17-34)6-8-19)28-23(14-33(3,4)16-25(28)41)39(22)21-11-9-20(10-12-21)29(42)36-30-37-38-31(45-30)46(35,43)44/h5-12,26H,13-16H2,1-4H3,(H2,35,43,44)(H,36,37,42)
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2.30n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50180250
PNG
(CHEMBL3814927)
Show SMILES CSc1ccc(cc1)C1C2=C(CCCC2=O)N(C2=C1C(=O)CCC2)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C29H27N5O5S3/c1-40-19-14-10-16(11-15-19)24-25-20(4-2-6-22(25)35)34(21-5-3-7-23(36)26(21)24)18-12-8-17(9-13-18)27(37)31-28-32-33-29(41-28)42(30,38)39/h8-15,24H,2-7H2,1H3,(H2,30,38,39)(H,31,32,37)
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2.40n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
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



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant membrane bound CA7 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50180244
PNG
(CHEMBL3814117)
Show SMILES CC1(C)CC(=O)C2=C(C1)N(C1=C(C2c2ccc(F)cc2)C(=O)CC(C)(C)C1)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C32H32FN5O5S2/c1-31(2)13-21-26(23(39)15-31)25(17-5-9-19(33)10-6-17)27-22(14-32(3,4)16-24(27)40)38(21)20-11-7-18(8-12-20)28(41)35-29-36-37-30(44-29)45(34,42)43/h5-12,25H,13-16H2,1-4H3,(H2,34,42,43)(H,35,36,41)
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2.70n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50180264
PNG
(CHEMBL3814976)
Show SMILES NS(=O)(=O)c1nnc(NC(=O)c2ccc(cc2)N2C3=C(C(C4=C2CCCC4=O)c2ccc(Br)cc2)C(=O)CCC3)s1
Show InChI InChI=1S/C28H24BrN5O5S2/c29-17-11-7-15(8-12-17)23-24-19(3-1-5-21(24)35)34(20-4-2-6-22(36)25(20)23)18-13-9-16(10-14-18)26(37)31-27-32-33-28(40-27)41(30,38)39/h7-14,23H,1-6H2,(H2,30,38,39)(H,31,32,37)
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2.80n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50180248
PNG
(CHEMBL3813924)
Show SMILES Nc1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C9H9N5O3S2/c10-6-3-1-5(2-4-6)7(15)12-8-13-14-9(18-8)19(11,16)17/h1-4H,10H2,(H2,11,16,17)(H,12,13,15)
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2.80n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50180246
PNG
(CHEMBL3814309)
Show SMILES CC1(C)CC(=O)C2=C(C1)N(C1=C(C2c2cccc(c2)C#N)C(=O)CC(C)(C)C1)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C33H32N6O5S2/c1-32(2)13-22-27(24(40)15-32)26(20-7-5-6-18(12-20)17-34)28-23(14-33(3,4)16-25(28)41)39(22)21-10-8-19(9-11-21)29(42)36-30-37-38-31(45-30)46(35,43)44/h5-12,26H,13-16H2,1-4H3,(H2,35,43,44)(H,36,37,42)
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3.40n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50180249
PNG
(CHEMBL3814487)
Show SMILES NS(=O)(=O)c1nnc(NC(=O)c2ccc(cc2)[N+]([O-])=O)s1
Show InChI InChI=1S/C9H7N5O5S2/c10-21(18,19)9-13-12-8(20-9)11-7(15)5-1-3-6(4-2-5)14(16)17/h1-4H,(H2,10,18,19)(H,11,12,15)
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4.30n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50180243
PNG
(CHEMBL3815152)
Show SMILES CC1(C)CC(=O)C2=C(C1)N(C1=C(C2c2ccc(Cl)cc2)C(=O)CC(C)(C)C1)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C32H32ClN5O5S2/c1-31(2)13-21-26(23(39)15-31)25(17-5-9-19(33)10-6-17)27-22(14-32(3,4)16-24(27)40)38(21)20-11-7-18(8-12-20)28(41)35-29-36-37-30(44-29)45(34,42)43/h5-12,25H,13-16H2,1-4H3,(H2,34,42,43)(H,35,36,41)
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4.40n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50180267
PNG
(CHEMBL3814163)
Show SMILES CC1(C)CC(=O)C2=C(C1)N(C1=C(C2c2cc(Br)ccc2O)C(=O)CC(C)(C)C1)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C32H32BrN5O6S2/c1-31(2)12-20-26(23(40)14-31)25(19-11-17(33)7-10-22(19)39)27-21(13-32(3,4)15-24(27)41)38(20)18-8-5-16(6-9-18)28(42)35-29-36-37-30(45-29)46(34,43)44/h5-11,25,39H,12-15H2,1-4H3,(H2,34,43,44)(H,35,36,42)
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4.40n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50180239
PNG
(CHEMBL3814664)
Show SMILES Cc1ccc(cc1)C1C2=C(CC(C)(C)CC2=O)N(C2=C1C(=O)CC(C)(C)C2)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C33H35N5O5S2/c1-18-6-8-19(9-7-18)26-27-22(14-32(2,3)16-24(27)39)38(23-15-33(4,5)17-25(40)28(23)26)21-12-10-20(11-13-21)29(41)35-30-36-37-31(44-30)45(34,42)43/h6-13,26H,14-17H2,1-5H3,(H2,34,42,43)(H,35,36,41)
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4.80n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50180241
PNG
(CHEMBL3813758)
Show SMILES COc1ccc(cc1)C1C2=C(CC(C)(C)CC2=O)N(C2=C1C(=O)CC(C)(C)C2)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C33H35N5O6S2/c1-32(2)14-22-27(24(39)16-32)26(18-8-12-21(44-5)13-9-18)28-23(15-33(3,4)17-25(28)40)38(22)20-10-6-19(7-11-20)29(41)35-30-36-37-31(45-30)46(34,42)43/h6-13,26H,14-17H2,1-5H3,(H2,34,42,43)(H,35,36,41)
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5.10n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50180238
PNG
(CHEMBL3814802)
Show SMILES CCc1ccc(cc1)C1C2=C(CC(C)(C)CC2=O)N(C2=C1C(=O)CC(C)(C)C2)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C34H37N5O5S2/c1-6-19-7-9-20(10-8-19)27-28-23(15-33(2,3)17-25(28)40)39(24-16-34(4,5)18-26(41)29(24)27)22-13-11-21(12-14-22)30(42)36-31-37-38-32(45-31)46(35,43)44/h7-14,27H,6,15-18H2,1-5H3,(H2,35,43,44)(H,36,37,42)
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5.5n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (human))
BDBM50180247
PNG
(CHEMBL3814242)
Show SMILES CC1(C)CC(=O)C2=C(C1)N(C1=C(C2c2ccccc2)C(=O)CC(C)(C)C1)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C32H33N5O5S2/c1-31(2)14-21-26(23(38)16-31)25(18-8-6-5-7-9-18)27-22(15-32(3,4)17-24(27)39)37(21)20-12-10-19(11-13-20)28(40)34-29-35-36-30(43-29)44(33,41)42/h5-13,25H,14-17H2,1-4H3,(H2,33,41,42)(H,34,35,40)
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5.70n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant membrane bound CA7 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50180244
PNG
(CHEMBL3814117)
Show SMILES CC1(C)CC(=O)C2=C(C1)N(C1=C(C2c2ccc(F)cc2)C(=O)CC(C)(C)C1)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C32H32FN5O5S2/c1-31(2)13-21-26(23(39)15-31)25(17-5-9-19(33)10-6-17)27-22(14-32(3,4)16-24(27)40)38(21)20-11-7-18(8-12-20)28(41)35-29-36-37-30(44-29)45(34,42)43/h5-12,25H,13-16H2,1-4H3,(H2,34,42,43)(H,35,36,41)
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6.70n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA1 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50180240
PNG
(CHEMBL3814887)
Show SMILES CSc1ccc(cc1)C1C2=C(CC(C)(C)CC2=O)N(C2=C1C(=O)CC(C)(C)C2)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C33H35N5O5S3/c1-32(2)14-22-27(24(39)16-32)26(18-8-12-21(44-5)13-9-18)28-23(15-33(3,4)17-25(28)40)38(22)20-10-6-19(7-11-20)29(41)35-30-36-37-31(45-30)46(34,42)43/h6-13,26H,14-17H2,1-5H3,(H2,34,42,43)(H,35,36,41)
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6.80n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (human))
BDBM50180263
PNG
(CHEMBL3814420)
Show SMILES Cc1ccc(cc1)C1C2=C(CCCC2=O)N(C2=C1C(=O)CCC2)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C29H27N5O5S2/c1-16-8-10-17(11-9-16)24-25-20(4-2-6-22(25)35)34(21-5-3-7-23(36)26(21)24)19-14-12-18(13-15-19)27(37)31-28-32-33-29(40-28)41(30,38)39/h8-15,24H,2-7H2,1H3,(H2,30,38,39)(H,31,32,37)
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8.10n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant membrane bound CA7 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (human))
BDBM50180244
PNG
(CHEMBL3814117)
Show SMILES CC1(C)CC(=O)C2=C(C1)N(C1=C(C2c2ccc(F)cc2)C(=O)CC(C)(C)C1)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C32H32FN5O5S2/c1-31(2)13-21-26(23(39)15-31)25(17-5-9-19(33)10-6-17)27-22(14-32(3,4)16-24(27)40)38(21)20-11-7-18(8-12-20)28(41)35-29-36-37-30(44-29)45(34,42)43/h5-12,25H,13-16H2,1-4H3,(H2,34,42,43)(H,35,36,41)
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8.5n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant membrane bound CA7 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50180266
PNG
(CHEMBL3814942)
Show SMILES CC1(C)CC(=O)C2=C(C1)N(C1=C(C2c2ccc(Cl)cc2Cl)C(=O)CC(C)(C)C1)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C32H31Cl2N5O5S2/c1-31(2)12-21-26(23(40)14-31)25(19-10-7-17(33)11-20(19)34)27-22(13-32(3,4)15-24(27)41)39(21)18-8-5-16(6-9-18)28(42)36-29-37-38-30(45-29)46(35,43)44/h5-11,25H,12-15H2,1-4H3,(H2,35,43,44)(H,36,37,42)
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8.70n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50180236
PNG
(CHEMBL3814449)
Show SMILES CC1(C)CC(=O)C2=C(C1)N(C1=C(C2c2cccc(c2)C2C3=C(CC(C)(C)CC3=O)N(C3=C2C(=O)CC(C)(C)C3)c2ccc(cc2)C(=O)Nc2nnc(s2)S(N)(=O)=O)C(=O)CC(C)(C)C1)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C58H60N10O10S4/c1-55(2)21-35-45(39(69)25-55)43(46-36(22-56(3,4)26-40(46)70)67(35)33-16-12-29(13-17-33)49(73)61-51-63-65-53(79-51)81(59,75)76)31-10-9-11-32(20-31)44-47-37(23-57(5,6)27-41(47)71)68(38-24-58(7,8)28-42(72)48(38)44)34-18-14-30(15-19-34)50(74)62-52-64-66-54(80-52)82(60,77)78/h9-20,43-44H,21-28H2,1-8H3,(H2,59,75,76)(H2,60,77,78)(H,61,63,73)(H,62,64,74)
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9.90n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (human))
BDBM50180250
PNG
(CHEMBL3814927)
Show SMILES CSc1ccc(cc1)C1C2=C(CCCC2=O)N(C2=C1C(=O)CCC2)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C29H27N5O5S3/c1-40-19-14-10-16(11-15-19)24-25-20(4-2-6-22(25)35)34(21-5-3-7-23(36)26(21)24)18-12-8-17(9-13-18)27(37)31-28-32-33-29(41-28)42(30,38)39/h8-15,24H,2-7H2,1H3,(H2,30,38,39)(H,31,32,37)
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10n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant membrane bound CA7 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (human))
BDBM50180265
PNG
(CHEMBL3814523)
Show SMILES NS(=O)(=O)c1nnc(NC(=O)c2ccc(cc2)N2C3=C(C(C4=C2CCCC4=O)c2ccc(Cl)cc2)C(=O)CCC3)s1
Show InChI InChI=1S/C28H24ClN5O5S2/c29-17-11-7-15(8-12-17)23-24-19(3-1-5-21(24)35)34(20-4-2-6-22(36)25(20)23)18-13-9-16(10-14-18)26(37)31-27-32-33-28(40-27)41(30,38)39/h7-14,23H,1-6H2,(H2,30,38,39)(H,31,32,37)
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11n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant membrane bound CA7 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(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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12n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50180235
PNG
(CHEMBL3814291)
Show SMILES CC1(C)CC(=O)C2=C(C1)N(C1=C(C2c2ccc(cc2)C2C3=C(CC(C)(C)CC3=O)N(C3=C2C(=O)CC(C)(C)C3)c2ccc(cc2)C(=O)Nc2nnc(s2)S(N)(=O)=O)C(=O)CC(C)(C)C1)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C58H60N10O10S4/c1-55(2)21-35-45(39(69)25-55)43(46-36(22-56(3,4)26-40(46)70)67(35)33-17-13-31(14-18-33)49(73)61-51-63-65-53(79-51)81(59,75)76)29-9-11-30(12-10-29)44-47-37(23-57(5,6)27-41(47)71)68(38-24-58(7,8)28-42(72)48(38)44)34-19-15-32(16-20-34)50(74)62-52-64-66-54(80-52)82(60,77)78/h9-20,43-44H,21-28H2,1-8H3,(H2,59,75,76)(H2,60,77,78)(H,61,63,73)(H,62,64,74)
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17n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (human))
BDBM50180236
PNG
(CHEMBL3814449)
Show SMILES CC1(C)CC(=O)C2=C(C1)N(C1=C(C2c2cccc(c2)C2C3=C(CC(C)(C)CC3=O)N(C3=C2C(=O)CC(C)(C)C3)c2ccc(cc2)C(=O)Nc2nnc(s2)S(N)(=O)=O)C(=O)CC(C)(C)C1)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C58H60N10O10S4/c1-55(2)21-35-45(39(69)25-55)43(46-36(22-56(3,4)26-40(46)70)67(35)33-16-12-29(13-17-33)49(73)61-51-63-65-53(79-51)81(59,75)76)31-10-9-11-32(20-31)44-47-37(23-57(5,6)27-41(47)71)68(38-24-58(7,8)28-42(72)48(38)44)34-18-14-30(15-19-34)50(74)62-52-64-66-54(80-52)82(60,77)78/h9-20,43-44H,21-28H2,1-8H3,(H2,59,75,76)(H2,60,77,78)(H,61,63,73)(H,62,64,74)
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22n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant membrane bound CA7 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (human))
BDBM50180241
PNG
(CHEMBL3813758)
Show SMILES COc1ccc(cc1)C1C2=C(CC(C)(C)CC2=O)N(C2=C1C(=O)CC(C)(C)C2)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C33H35N5O6S2/c1-32(2)14-22-27(24(39)16-32)26(18-8-12-21(44-5)13-9-18)28-23(15-33(3,4)17-25(28)40)38(22)20-10-6-19(7-11-20)29(41)35-30-36-37-31(45-30)46(34,42)43/h6-13,26H,14-17H2,1-5H3,(H2,34,42,43)(H,35,36,41)
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23n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant membrane bound CA7 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50180265
PNG
(CHEMBL3814523)
Show SMILES NS(=O)(=O)c1nnc(NC(=O)c2ccc(cc2)N2C3=C(C(C4=C2CCCC4=O)c2ccc(Cl)cc2)C(=O)CCC3)s1
Show InChI InChI=1S/C28H24ClN5O5S2/c29-17-11-7-15(8-12-17)23-24-19(3-1-5-21(24)35)34(20-4-2-6-22(36)25(20)23)18-13-9-16(10-14-18)26(37)31-27-32-33-28(40-27)41(30,38)39/h7-14,23H,1-6H2,(H2,30,38,39)(H,31,32,37)
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29n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA1 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (human))
BDBM50180266
PNG
(CHEMBL3814942)
Show SMILES CC1(C)CC(=O)C2=C(C1)N(C1=C(C2c2ccc(Cl)cc2Cl)C(=O)CC(C)(C)C1)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C32H31Cl2N5O5S2/c1-31(2)12-21-26(23(40)14-31)25(19-10-7-17(33)11-20(19)34)27-22(13-32(3,4)15-24(27)41)39(21)18-8-5-16(6-9-18)28(42)36-29-37-38-30(45-29)46(35,43)44/h5-11,25H,12-15H2,1-4H3,(H2,35,43,44)(H,36,37,42)
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29n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant membrane bound CA7 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (human))
BDBM50180249
PNG
(CHEMBL3814487)
Show SMILES NS(=O)(=O)c1nnc(NC(=O)c2ccc(cc2)[N+]([O-])=O)s1
Show InChI InChI=1S/C9H7N5O5S2/c10-21(18,19)9-13-12-8(20-9)11-7(15)5-1-3-6(4-2-5)14(16)17/h1-4H,(H2,10,18,19)(H,11,12,15)
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30n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA4 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (human))
BDBM50180267
PNG
(CHEMBL3814163)
Show SMILES CC1(C)CC(=O)C2=C(C1)N(C1=C(C2c2cc(Br)ccc2O)C(=O)CC(C)(C)C1)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C32H32BrN5O6S2/c1-31(2)12-20-26(23(40)14-31)25(19-11-17(33)7-10-22(19)39)27-21(13-32(3,4)15-24(27)41)38(20)18-8-5-16(6-9-18)28(42)35-29-36-37-30(45-29)46(34,43)44/h5-11,25,39H,12-15H2,1-4H3,(H2,34,43,44)(H,35,36,42)
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30n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant membrane bound CA7 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (human))
BDBM50180248
PNG
(CHEMBL3813924)
Show SMILES Nc1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C9H9N5O3S2/c10-6-3-1-5(2-4-6)7(15)12-8-13-14-9(18-8)19(11,16)17/h1-4H,10H2,(H2,11,16,17)(H,12,13,15)
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30n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA4 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50180237
PNG
(CHEMBL3814718)
Show SMILES CC1(C)CC(=O)C2=C(C1)N(C1=C(C2c2ccc(cc2)-c2ccccc2)C(=O)CC(C)(C)C1)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C38H37N5O5S2/c1-37(2)18-27-32(29(44)20-37)31(24-12-10-23(11-13-24)22-8-6-5-7-9-22)33-28(19-38(3,4)21-30(33)45)43(27)26-16-14-25(15-17-26)34(46)40-35-41-42-36(49-35)50(39,47)48/h5-17,31H,18-21H2,1-4H3,(H2,39,47,48)(H,40,41,46)
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32n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50180247
PNG
(CHEMBL3814242)
Show SMILES CC1(C)CC(=O)C2=C(C1)N(C1=C(C2c2ccccc2)C(=O)CC(C)(C)C1)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C32H33N5O5S2/c1-31(2)14-21-26(23(38)16-31)25(18-8-6-5-7-9-18)27-22(15-32(3,4)17-24(27)39)37(21)20-12-10-19(11-13-20)28(40)34-29-35-36-30(43-29)44(33,41)42/h5-13,25H,14-17H2,1-4H3,(H2,33,41,42)(H,34,35,40)
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34n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA1 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (human))
BDBM50180264
PNG
(CHEMBL3814976)
Show SMILES NS(=O)(=O)c1nnc(NC(=O)c2ccc(cc2)N2C3=C(C(C4=C2CCCC4=O)c2ccc(Br)cc2)C(=O)CCC3)s1
Show InChI InChI=1S/C28H24BrN5O5S2/c29-17-11-7-15(8-12-17)23-24-19(3-1-5-21(24)35)34(20-4-2-6-22(36)25(20)23)18-13-9-16(10-14-18)26(37)31-27-32-33-28(40-27)41(30,38)39/h7-14,23H,1-6H2,(H2,30,38,39)(H,31,32,37)
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35n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant membrane bound CA7 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (human))
BDBM50180237
PNG
(CHEMBL3814718)
Show SMILES CC1(C)CC(=O)C2=C(C1)N(C1=C(C2c2ccc(cc2)-c2ccccc2)C(=O)CC(C)(C)C1)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C38H37N5O5S2/c1-37(2)18-27-32(29(44)20-37)31(24-12-10-23(11-13-24)22-8-6-5-7-9-22)33-28(19-38(3,4)21-30(33)45)43(27)26-16-14-25(15-17-26)34(46)40-35-41-42-36(49-35)50(39,47)48/h5-17,31H,18-21H2,1-4H3,(H2,39,47,48)(H,40,41,46)
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36n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant membrane bound CA7 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (human))
BDBM50180245
PNG
(CHEMBL3814808)
Show SMILES CC1(C)CC(=O)C2=C(C1)N(C1=C(C2c2ccc(cc2)C#N)C(=O)CC(C)(C)C1)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C33H32N6O5S2/c1-32(2)13-22-27(24(40)15-32)26(19-7-5-18(17-34)6-8-19)28-23(14-33(3,4)16-25(28)41)39(22)21-11-9-20(10-12-21)29(42)36-30-37-38-31(45-30)46(35,43)44/h5-12,26H,13-16H2,1-4H3,(H2,35,43,44)(H,36,37,42)
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39n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant membrane bound CA7 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50180263
PNG
(CHEMBL3814420)
Show SMILES Cc1ccc(cc1)C1C2=C(CCCC2=O)N(C2=C1C(=O)CCC2)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C29H27N5O5S2/c1-16-8-10-17(11-9-16)24-25-20(4-2-6-22(25)35)34(21-5-3-7-23(36)26(21)24)19-14-12-18(13-15-19)27(37)31-28-32-33-29(40-28)41(30,38)39/h8-15,24H,2-7H2,1H3,(H2,30,38,39)(H,31,32,37)
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40n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA1 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50180241
PNG
(CHEMBL3813758)
Show SMILES COc1ccc(cc1)C1C2=C(CC(C)(C)CC2=O)N(C2=C1C(=O)CC(C)(C)C2)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C33H35N5O6S2/c1-32(2)14-22-27(24(39)16-32)26(18-8-12-21(44-5)13-9-18)28-23(15-33(3,4)17-25(28)40)38(22)20-10-6-19(7-11-20)29(41)35-30-36-37-31(45-30)46(34,42)43/h6-13,26H,14-17H2,1-5H3,(H2,34,42,43)(H,35,36,41)
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42n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA1 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50180243
PNG
(CHEMBL3815152)
Show SMILES CC1(C)CC(=O)C2=C(C1)N(C1=C(C2c2ccc(Cl)cc2)C(=O)CC(C)(C)C1)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C32H32ClN5O5S2/c1-31(2)13-21-26(23(39)15-31)25(17-5-9-19(33)10-6-17)27-22(14-32(3,4)16-24(27)40)38(21)20-11-7-18(8-12-20)28(41)35-29-36-37-30(44-29)45(34,42)43/h5-12,25H,13-16H2,1-4H3,(H2,34,42,43)(H,35,36,41)
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42n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA1 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (human))
BDBM50180262
PNG
(CHEMBL3815009)
Show SMILES CCc1ccc(cc1)C1C2=C(CCCC2=O)N(C2=C1C(=O)CCC2)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C30H29N5O5S2/c1-2-17-9-11-18(12-10-17)25-26-21(5-3-7-23(26)36)35(22-6-4-8-24(37)27(22)25)20-15-13-19(14-16-20)28(38)32-29-33-34-30(41-29)42(31,39)40/h9-16,25H,2-8H2,1H3,(H2,31,39,40)(H,32,33,38)
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45n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant membrane bound CA7 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50180242
PNG
(CHEMBL3814764)
Show SMILES CC1(C)CC(=O)C2=C(C1)N(C1=C(C2c2ccc(Br)cc2)C(=O)CC(C)(C)C1)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C32H32BrN5O5S2/c1-31(2)13-21-26(23(39)15-31)25(17-5-9-19(33)10-6-17)27-22(14-32(3,4)16-24(27)40)38(21)20-11-7-18(8-12-20)28(41)35-29-36-37-30(44-29)45(34,42)43/h5-12,25H,13-16H2,1-4H3,(H2,34,42,43)(H,35,36,41)
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47n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (human))
BDBM50180235
PNG
(CHEMBL3814291)
Show SMILES CC1(C)CC(=O)C2=C(C1)N(C1=C(C2c2ccc(cc2)C2C3=C(CC(C)(C)CC3=O)N(C3=C2C(=O)CC(C)(C)C3)c2ccc(cc2)C(=O)Nc2nnc(s2)S(N)(=O)=O)C(=O)CC(C)(C)C1)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C58H60N10O10S4/c1-55(2)21-35-45(39(69)25-55)43(46-36(22-56(3,4)26-40(46)70)67(35)33-17-13-31(14-18-33)49(73)61-51-63-65-53(79-51)81(59,75)76)29-9-11-30(12-10-29)44-47-37(23-57(5,6)27-41(47)71)68(38-24-58(7,8)28-42(72)48(38)44)34-19-15-32(16-20-34)50(74)62-52-64-66-54(80-52)82(60,77)78/h9-20,43-44H,21-28H2,1-8H3,(H2,59,75,76)(H2,60,77,78)(H,61,63,73)(H,62,64,74)
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48n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant membrane bound CA7 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50180245
PNG
(CHEMBL3814808)
Show SMILES CC1(C)CC(=O)C2=C(C1)N(C1=C(C2c2ccc(cc2)C#N)C(=O)CC(C)(C)C1)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C33H32N6O5S2/c1-32(2)13-22-27(24(40)15-32)26(19-7-5-18(17-34)6-8-19)28-23(14-33(3,4)16-25(28)41)39(22)21-11-9-20(10-12-21)29(42)36-30-37-38-31(45-30)46(35,43)44/h5-12,26H,13-16H2,1-4H3,(H2,35,43,44)(H,36,37,42)
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48n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA1 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50180250
PNG
(CHEMBL3814927)
Show SMILES CSc1ccc(cc1)C1C2=C(CCCC2=O)N(C2=C1C(=O)CCC2)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C29H27N5O5S3/c1-40-19-14-10-16(11-15-19)24-25-20(4-2-6-22(25)35)34(21-5-3-7-23(36)26(21)24)18-12-8-17(9-13-18)27(37)31-28-32-33-29(41-28)42(30,38)39/h8-15,24H,2-7H2,1H3,(H2,30,38,39)(H,31,32,37)
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48n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA1 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50180267
PNG
(CHEMBL3814163)
Show SMILES CC1(C)CC(=O)C2=C(C1)N(C1=C(C2c2cc(Br)ccc2O)C(=O)CC(C)(C)C1)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C32H32BrN5O6S2/c1-31(2)12-20-26(23(40)14-31)25(19-11-17(33)7-10-22(19)39)27-21(13-32(3,4)15-24(27)41)38(20)18-8-5-16(6-9-18)28(42)35-29-36-37-30(45-29)46(34,43)44/h5-11,25,39H,12-15H2,1-4H3,(H2,34,43,44)(H,35,36,42)
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49n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA1 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (human))
BDBM50180238
PNG
(CHEMBL3814802)
Show SMILES CCc1ccc(cc1)C1C2=C(CC(C)(C)CC2=O)N(C2=C1C(=O)CC(C)(C)C2)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C34H37N5O5S2/c1-6-19-7-9-20(10-8-19)27-28-23(15-33(2,3)17-25(28)40)39(24-16-34(4,5)18-26(41)29(24)27)22-13-11-21(12-14-22)30(42)36-31-37-38-32(45-31)46(35,43)44/h7-14,27H,6,15-18H2,1-5H3,(H2,35,43,44)(H,36,37,42)
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50n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant membrane bound CA7 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (human))
BDBM50180240
PNG
(CHEMBL3814887)
Show SMILES CSc1ccc(cc1)C1C2=C(CC(C)(C)CC2=O)N(C2=C1C(=O)CC(C)(C)C2)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C33H35N5O5S3/c1-32(2)14-22-27(24(39)16-32)26(18-8-12-21(44-5)13-9-18)28-23(15-33(3,4)17-25(28)40)38(22)20-10-6-19(7-11-20)29(41)35-30-36-37-31(45-30)46(34,42)43/h6-13,26H,14-17H2,1-5H3,(H2,34,42,43)(H,35,36,41)
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51n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant membrane bound CA7 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (human))
BDBM50180242
PNG
(CHEMBL3814764)
Show SMILES CC1(C)CC(=O)C2=C(C1)N(C1=C(C2c2ccc(Br)cc2)C(=O)CC(C)(C)C1)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C32H32BrN5O5S2/c1-31(2)13-21-26(23(39)15-31)25(17-5-9-19(33)10-6-17)27-22(14-32(3,4)16-24(27)40)38(21)20-11-7-18(8-12-20)28(41)35-29-36-37-30(44-29)45(34,42)43/h5-12,25H,13-16H2,1-4H3,(H2,34,42,43)(H,35,36,41)
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55n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant membrane bound CA7 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50180262
PNG
(CHEMBL3815009)
Show SMILES CCc1ccc(cc1)C1C2=C(CCCC2=O)N(C2=C1C(=O)CCC2)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C30H29N5O5S2/c1-2-17-9-11-18(12-10-17)25-26-21(5-3-7-23(26)36)35(22-6-4-8-24(37)27(22)25)20-15-13-19(14-16-20)28(38)32-29-33-34-30(41-29)42(31,39)40/h9-16,25H,2-8H2,1H3,(H2,31,39,40)(H,32,33,38)
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55n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (human))
BDBM50180243
PNG
(CHEMBL3815152)
Show SMILES CC1(C)CC(=O)C2=C(C1)N(C1=C(C2c2ccc(Cl)cc2)C(=O)CC(C)(C)C1)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C32H32ClN5O5S2/c1-31(2)13-21-26(23(39)15-31)25(17-5-9-19(33)10-6-17)27-22(14-32(3,4)16-24(27)40)38(21)20-11-7-18(8-12-20)28(41)35-29-36-37-30(44-29)45(34,42)43/h5-12,25H,13-16H2,1-4H3,(H2,34,42,43)(H,35,36,41)
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55n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant membrane bound CA7 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50180249
PNG
(CHEMBL3814487)
Show SMILES NS(=O)(=O)c1nnc(NC(=O)c2ccc(cc2)[N+]([O-])=O)s1
Show InChI InChI=1S/C9H7N5O5S2/c10-21(18,19)9-13-12-8(20-9)11-7(15)5-1-3-6(4-2-5)14(16)17/h1-4H,(H2,10,18,19)(H,11,12,15)
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60n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA1 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (human))
BDBM50180239
PNG
(CHEMBL3814664)
Show SMILES Cc1ccc(cc1)C1C2=C(CC(C)(C)CC2=O)N(C2=C1C(=O)CC(C)(C)C2)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C33H35N5O5S2/c1-18-6-8-19(9-7-18)26-27-22(14-32(2,3)16-24(27)39)38(23-15-33(4,5)17-25(40)28(23)26)21-12-10-20(11-13-21)29(41)35-30-36-37-31(44-30)45(34,42)43/h6-13,26H,14-17H2,1-5H3,(H2,34,42,43)(H,35,36,41)
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61n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant membrane bound CA7 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (human))
BDBM50180247
PNG
(CHEMBL3814242)
Show SMILES CC1(C)CC(=O)C2=C(C1)N(C1=C(C2c2ccccc2)C(=O)CC(C)(C)C1)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C32H33N5O5S2/c1-31(2)14-21-26(23(38)16-31)25(18-8-6-5-7-9-18)27-22(15-32(3,4)17-24(27)39)37(21)20-12-10-19(11-13-20)28(40)34-29-35-36-30(43-29)44(33,41)42/h5-13,25H,14-17H2,1-4H3,(H2,33,41,42)(H,34,35,40)
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61n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA4 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (human))
BDBM50180244
PNG
(CHEMBL3814117)
Show SMILES CC1(C)CC(=O)C2=C(C1)N(C1=C(C2c2ccc(F)cc2)C(=O)CC(C)(C)C1)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C32H32FN5O5S2/c1-31(2)13-21-26(23(39)15-31)25(17-5-9-19(33)10-6-17)27-22(14-32(3,4)16-24(27)40)38(21)20-11-7-18(8-12-20)28(41)35-29-36-37-30(44-29)45(34,42)43/h5-12,25H,13-16H2,1-4H3,(H2,34,42,43)(H,35,36,41)
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63n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA4 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50180248
PNG
(CHEMBL3813924)
Show SMILES Nc1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C9H9N5O3S2/c10-6-3-1-5(2-4-6)7(15)12-8-13-14-9(18-8)19(11,16)17/h1-4H,10H2,(H2,11,16,17)(H,12,13,15)
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64n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA1 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50180262
PNG
(CHEMBL3815009)
Show SMILES CCc1ccc(cc1)C1C2=C(CCCC2=O)N(C2=C1C(=O)CCC2)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C30H29N5O5S2/c1-2-17-9-11-18(12-10-17)25-26-21(5-3-7-23(26)36)35(22-6-4-8-24(37)27(22)25)20-15-13-19(14-16-20)28(38)32-29-33-34-30(41-29)42(31,39)40/h9-16,25H,2-8H2,1H3,(H2,31,39,40)(H,32,33,38)
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69n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA1 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50180239
PNG
(CHEMBL3814664)
Show SMILES Cc1ccc(cc1)C1C2=C(CC(C)(C)CC2=O)N(C2=C1C(=O)CC(C)(C)C2)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C33H35N5O5S2/c1-18-6-8-19(9-7-18)26-27-22(14-32(2,3)16-24(27)39)38(23-15-33(4,5)17-25(40)28(23)26)21-12-10-20(11-13-21)29(41)35-30-36-37-31(44-30)45(34,42)43/h6-13,26H,14-17H2,1-5H3,(H2,34,42,43)(H,35,36,41)
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69n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA1 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50180246
PNG
(CHEMBL3814309)
Show SMILES CC1(C)CC(=O)C2=C(C1)N(C1=C(C2c2cccc(c2)C#N)C(=O)CC(C)(C)C1)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C33H32N6O5S2/c1-32(2)13-22-27(24(40)15-32)26(20-7-5-6-18(12-20)17-34)28-23(14-33(3,4)16-25(28)41)39(22)21-10-8-19(9-11-21)29(42)36-30-37-38-31(45-30)46(35,43)44/h5-12,26H,13-16H2,1-4H3,(H2,35,43,44)(H,36,37,42)
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71n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA1 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(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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74n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA4 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (human))
BDBM50180250
PNG
(CHEMBL3814927)
Show SMILES CSc1ccc(cc1)C1C2=C(CCCC2=O)N(C2=C1C(=O)CCC2)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C29H27N5O5S3/c1-40-19-14-10-16(11-15-19)24-25-20(4-2-6-22(25)35)34(21-5-3-7-23(36)26(21)24)18-12-8-17(9-13-18)27(37)31-28-32-33-29(41-28)42(30,38)39/h8-15,24H,2-7H2,1H3,(H2,30,38,39)(H,31,32,37)
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74n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA4 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50180240
PNG
(CHEMBL3814887)
Show SMILES CSc1ccc(cc1)C1C2=C(CC(C)(C)CC2=O)N(C2=C1C(=O)CC(C)(C)C2)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C33H35N5O5S3/c1-32(2)14-22-27(24(39)16-32)26(18-8-12-21(44-5)13-9-18)28-23(15-33(3,4)17-25(28)40)38(22)20-10-6-19(7-11-20)29(41)35-30-36-37-31(45-30)46(34,42)43/h6-13,26H,14-17H2,1-5H3,(H2,34,42,43)(H,35,36,41)
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81n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA1 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50180236
PNG
(CHEMBL3814449)
Show SMILES CC1(C)CC(=O)C2=C(C1)N(C1=C(C2c2cccc(c2)C2C3=C(CC(C)(C)CC3=O)N(C3=C2C(=O)CC(C)(C)C3)c2ccc(cc2)C(=O)Nc2nnc(s2)S(N)(=O)=O)C(=O)CC(C)(C)C1)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C58H60N10O10S4/c1-55(2)21-35-45(39(69)25-55)43(46-36(22-56(3,4)26-40(46)70)67(35)33-16-12-29(13-17-33)49(73)61-51-63-65-53(79-51)81(59,75)76)31-10-9-11-32(20-31)44-47-37(23-57(5,6)27-41(47)71)68(38-24-58(7,8)28-42(72)48(38)44)34-18-14-30(15-19-34)50(74)62-52-64-66-54(80-52)82(60,77)78/h9-20,43-44H,21-28H2,1-8H3,(H2,59,75,76)(H2,60,77,78)(H,61,63,73)(H,62,64,74)
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89n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA1 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (human))
BDBM50180246
PNG
(CHEMBL3814309)
Show SMILES CC1(C)CC(=O)C2=C(C1)N(C1=C(C2c2cccc(c2)C#N)C(=O)CC(C)(C)C1)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C33H32N6O5S2/c1-32(2)13-22-27(24(40)15-32)26(20-7-5-6-18(12-20)17-34)28-23(14-33(3,4)16-25(28)41)39(22)21-10-8-19(9-11-21)29(42)36-30-37-38-31(45-30)46(35,43)44/h5-12,26H,13-16H2,1-4H3,(H2,35,43,44)(H,36,37,42)
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91n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant membrane bound CA7 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50180264
PNG
(CHEMBL3814976)
Show SMILES NS(=O)(=O)c1nnc(NC(=O)c2ccc(cc2)N2C3=C(C(C4=C2CCCC4=O)c2ccc(Br)cc2)C(=O)CCC3)s1
Show InChI InChI=1S/C28H24BrN5O5S2/c29-17-11-7-15(8-12-17)23-24-19(3-1-5-21(24)35)34(20-4-2-6-22(36)25(20)23)18-13-9-16(10-14-18)26(37)31-27-32-33-28(40-27)41(30,38)39/h7-14,23H,1-6H2,(H2,30,38,39)(H,31,32,37)
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95n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA1 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (human))
BDBM50180263
PNG
(CHEMBL3814420)
Show SMILES Cc1ccc(cc1)C1C2=C(CCCC2=O)N(C2=C1C(=O)CCC2)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C29H27N5O5S2/c1-16-8-10-17(11-9-16)24-25-20(4-2-6-22(25)35)34(21-5-3-7-23(36)26(21)24)19-14-12-18(13-15-19)27(37)31-28-32-33-29(40-28)41(30,38)39/h8-15,24H,2-7H2,1H3,(H2,30,38,39)(H,31,32,37)
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96n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA4 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50180266
PNG
(CHEMBL3814942)
Show SMILES CC1(C)CC(=O)C2=C(C1)N(C1=C(C2c2ccc(Cl)cc2Cl)C(=O)CC(C)(C)C1)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C32H31Cl2N5O5S2/c1-31(2)12-21-26(23(40)14-31)25(19-10-7-17(33)11-20(19)34)27-22(13-32(3,4)15-24(27)41)39(21)18-8-5-16(6-9-18)28(42)36-29-37-38-30(45-29)46(35,43)44/h5-11,25H,12-15H2,1-4H3,(H2,35,43,44)(H,36,37,42)
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129n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA1 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (human))
BDBM50180265
PNG
(CHEMBL3814523)
Show SMILES NS(=O)(=O)c1nnc(NC(=O)c2ccc(cc2)N2C3=C(C(C4=C2CCCC4=O)c2ccc(Cl)cc2)C(=O)CCC3)s1
Show InChI InChI=1S/C28H24ClN5O5S2/c29-17-11-7-15(8-12-17)23-24-19(3-1-5-21(24)35)34(20-4-2-6-22(36)25(20)23)18-13-9-16(10-14-18)26(37)31-27-32-33-28(40-27)41(30,38)39/h7-14,23H,1-6H2,(H2,30,38,39)(H,31,32,37)
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132n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA4 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (human))
BDBM50180266
PNG
(CHEMBL3814942)
Show SMILES CC1(C)CC(=O)C2=C(C1)N(C1=C(C2c2ccc(Cl)cc2Cl)C(=O)CC(C)(C)C1)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C32H31Cl2N5O5S2/c1-31(2)12-21-26(23(40)14-31)25(19-10-7-17(33)11-20(19)34)27-22(13-32(3,4)15-24(27)41)39(21)18-8-5-16(6-9-18)28(42)36-29-37-38-30(45-29)46(35,43)44/h5-11,25H,12-15H2,1-4H3,(H2,35,43,44)(H,36,37,42)
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139n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA4 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50180242
PNG
(CHEMBL3814764)
Show SMILES CC1(C)CC(=O)C2=C(C1)N(C1=C(C2c2ccc(Br)cc2)C(=O)CC(C)(C)C1)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C32H32BrN5O5S2/c1-31(2)13-21-26(23(39)15-31)25(17-5-9-19(33)10-6-17)27-22(14-32(3,4)16-24(27)40)38(21)20-11-7-18(8-12-20)28(41)35-29-36-37-30(44-29)45(34,42)43/h5-12,25H,13-16H2,1-4H3,(H2,34,42,43)(H,35,36,41)
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147n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA1 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50180238
PNG
(CHEMBL3814802)
Show SMILES CCc1ccc(cc1)C1C2=C(CC(C)(C)CC2=O)N(C2=C1C(=O)CC(C)(C)C2)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C34H37N5O5S2/c1-6-19-7-9-20(10-8-19)27-28-23(15-33(2,3)17-25(28)40)39(24-16-34(4,5)18-26(41)29(24)27)22-13-11-21(12-14-22)30(42)36-31-37-38-32(45-31)46(35,43)44/h7-14,27H,6,15-18H2,1-5H3,(H2,35,43,44)(H,36,37,42)
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222n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA1 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (human))
BDBM50180236
PNG
(CHEMBL3814449)
Show SMILES CC1(C)CC(=O)C2=C(C1)N(C1=C(C2c2cccc(c2)C2C3=C(CC(C)(C)CC3=O)N(C3=C2C(=O)CC(C)(C)C3)c2ccc(cc2)C(=O)Nc2nnc(s2)S(N)(=O)=O)C(=O)CC(C)(C)C1)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C58H60N10O10S4/c1-55(2)21-35-45(39(69)25-55)43(46-36(22-56(3,4)26-40(46)70)67(35)33-16-12-29(13-17-33)49(73)61-51-63-65-53(79-51)81(59,75)76)31-10-9-11-32(20-31)44-47-37(23-57(5,6)27-41(47)71)68(38-24-58(7,8)28-42(72)48(38)44)34-18-14-30(15-19-34)50(74)62-52-64-66-54(80-52)82(60,77)78/h9-20,43-44H,21-28H2,1-8H3,(H2,59,75,76)(H2,60,77,78)(H,61,63,73)(H,62,64,74)
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248n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA4 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
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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250n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA1 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 4


(Homo sapiens (human))
BDBM50180241
PNG
(CHEMBL3813758)
Show SMILES COc1ccc(cc1)C1C2=C(CC(C)(C)CC2=O)N(C2=C1C(=O)CC(C)(C)C2)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C33H35N5O6S2/c1-32(2)14-22-27(24(39)16-32)26(18-8-12-21(44-5)13-9-18)28-23(15-33(3,4)17-25(28)40)38(22)20-10-6-19(7-11-20)29(41)35-30-36-37-31(45-30)46(34,42)43/h6-13,26H,14-17H2,1-5H3,(H2,34,42,43)(H,35,36,41)
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283n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA4 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50180237
PNG
(CHEMBL3814718)
Show SMILES CC1(C)CC(=O)C2=C(C1)N(C1=C(C2c2ccc(cc2)-c2ccccc2)C(=O)CC(C)(C)C1)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C38H37N5O5S2/c1-37(2)18-27-32(29(44)20-37)31(24-12-10-23(11-13-24)22-8-6-5-7-9-22)33-28(19-38(3,4)21-30(33)45)43(27)26-16-14-25(15-17-26)34(46)40-35-41-42-36(49-35)50(39,47)48/h5-17,31H,18-21H2,1-4H3,(H2,39,47,48)(H,40,41,46)
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293n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA1 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50180235
PNG
(CHEMBL3814291)
Show SMILES CC1(C)CC(=O)C2=C(C1)N(C1=C(C2c2ccc(cc2)C2C3=C(CC(C)(C)CC3=O)N(C3=C2C(=O)CC(C)(C)C3)c2ccc(cc2)C(=O)Nc2nnc(s2)S(N)(=O)=O)C(=O)CC(C)(C)C1)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C58H60N10O10S4/c1-55(2)21-35-45(39(69)25-55)43(46-36(22-56(3,4)26-40(46)70)67(35)33-17-13-31(14-18-33)49(73)61-51-63-65-53(79-51)81(59,75)76)29-9-11-30(12-10-29)44-47-37(23-57(5,6)27-41(47)71)68(38-24-58(7,8)28-42(72)48(38)44)34-19-15-32(16-20-34)50(74)62-52-64-66-54(80-52)82(60,77)78/h9-20,43-44H,21-28H2,1-8H3,(H2,59,75,76)(H2,60,77,78)(H,61,63,73)(H,62,64,74)
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335n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA1 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (human))
BDBM50180243
PNG
(CHEMBL3815152)
Show SMILES CC1(C)CC(=O)C2=C(C1)N(C1=C(C2c2ccc(Cl)cc2)C(=O)CC(C)(C)C1)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C32H32ClN5O5S2/c1-31(2)13-21-26(23(39)15-31)25(17-5-9-19(33)10-6-17)27-22(14-32(3,4)16-24(27)40)38(21)20-11-7-18(8-12-20)28(41)35-29-36-37-30(44-29)45(34,42)43/h5-12,25H,13-16H2,1-4H3,(H2,34,42,43)(H,35,36,41)
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340n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA4 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (human))
BDBM50180262
PNG
(CHEMBL3815009)
Show SMILES CCc1ccc(cc1)C1C2=C(CCCC2=O)N(C2=C1C(=O)CCC2)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C30H29N5O5S2/c1-2-17-9-11-18(12-10-17)25-26-21(5-3-7-23(26)36)35(22-6-4-8-24(37)27(22)25)20-15-13-19(14-16-20)28(38)32-29-33-34-30(41-29)42(31,39)40/h9-16,25H,2-8H2,1H3,(H2,31,39,40)(H,32,33,38)
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359n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA4 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (human))
BDBM50180245
PNG
(CHEMBL3814808)
Show SMILES CC1(C)CC(=O)C2=C(C1)N(C1=C(C2c2ccc(cc2)C#N)C(=O)CC(C)(C)C1)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C33H32N6O5S2/c1-32(2)13-22-27(24(40)15-32)26(19-7-5-18(17-34)6-8-19)28-23(14-33(3,4)16-25(28)41)39(22)21-11-9-20(10-12-21)29(42)36-30-37-38-31(45-30)46(35,43)44/h5-12,26H,13-16H2,1-4H3,(H2,35,43,44)(H,36,37,42)
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361n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA4 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (human))
BDBM50180240
PNG
(CHEMBL3814887)
Show SMILES CSc1ccc(cc1)C1C2=C(CC(C)(C)CC2=O)N(C2=C1C(=O)CC(C)(C)C2)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C33H35N5O5S3/c1-32(2)14-22-27(24(39)16-32)26(18-8-12-21(44-5)13-9-18)28-23(15-33(3,4)17-25(28)40)38(22)20-10-6-19(7-11-20)29(41)35-30-36-37-31(45-30)46(34,42)43/h6-13,26H,14-17H2,1-5H3,(H2,34,42,43)(H,35,36,41)
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378n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA4 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (human))
BDBM50180235
PNG
(CHEMBL3814291)
Show SMILES CC1(C)CC(=O)C2=C(C1)N(C1=C(C2c2ccc(cc2)C2C3=C(CC(C)(C)CC3=O)N(C3=C2C(=O)CC(C)(C)C3)c2ccc(cc2)C(=O)Nc2nnc(s2)S(N)(=O)=O)C(=O)CC(C)(C)C1)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C58H60N10O10S4/c1-55(2)21-35-45(39(69)25-55)43(46-36(22-56(3,4)26-40(46)70)67(35)33-17-13-31(14-18-33)49(73)61-51-63-65-53(79-51)81(59,75)76)29-9-11-30(12-10-29)44-47-37(23-57(5,6)27-41(47)71)68(38-24-58(7,8)28-42(72)48(38)44)34-19-15-32(16-20-34)50(74)62-52-64-66-54(80-52)82(60,77)78/h9-20,43-44H,21-28H2,1-8H3,(H2,59,75,76)(H2,60,77,78)(H,61,63,73)(H,62,64,74)
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400n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA4 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (human))
BDBM50180267
PNG
(CHEMBL3814163)
Show SMILES CC1(C)CC(=O)C2=C(C1)N(C1=C(C2c2cc(Br)ccc2O)C(=O)CC(C)(C)C1)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C32H32BrN5O6S2/c1-31(2)12-20-26(23(40)14-31)25(19-11-17(33)7-10-22(19)39)27-21(13-32(3,4)15-24(27)41)38(20)18-8-5-16(6-9-18)28(42)35-29-36-37-30(45-29)46(34,43)44/h5-11,25,39H,12-15H2,1-4H3,(H2,34,43,44)(H,35,36,42)
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404n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA4 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (human))
BDBM50180238
PNG
(CHEMBL3814802)
Show SMILES CCc1ccc(cc1)C1C2=C(CC(C)(C)CC2=O)N(C2=C1C(=O)CC(C)(C)C2)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C34H37N5O5S2/c1-6-19-7-9-20(10-8-19)27-28-23(15-33(2,3)17-25(28)40)39(24-16-34(4,5)18-26(41)29(24)27)22-13-11-21(12-14-22)30(42)36-31-37-38-32(45-31)46(35,43)44/h7-14,27H,6,15-18H2,1-5H3,(H2,35,43,44)(H,36,37,42)
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425n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA4 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (human))
BDBM50180264
PNG
(CHEMBL3814976)
Show SMILES NS(=O)(=O)c1nnc(NC(=O)c2ccc(cc2)N2C3=C(C(C4=C2CCCC4=O)c2ccc(Br)cc2)C(=O)CCC3)s1
Show InChI InChI=1S/C28H24BrN5O5S2/c29-17-11-7-15(8-12-17)23-24-19(3-1-5-21(24)35)34(20-4-2-6-22(36)25(20)23)18-13-9-16(10-14-18)26(37)31-27-32-33-28(40-27)41(30,38)39/h7-14,23H,1-6H2,(H2,30,38,39)(H,31,32,37)
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426n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA4 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (human))
BDBM50180242
PNG
(CHEMBL3814764)
Show SMILES CC1(C)CC(=O)C2=C(C1)N(C1=C(C2c2ccc(Br)cc2)C(=O)CC(C)(C)C1)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C32H32BrN5O5S2/c1-31(2)13-21-26(23(39)15-31)25(17-5-9-19(33)10-6-17)27-22(14-32(3,4)16-24(27)40)38(21)20-11-7-18(8-12-20)28(41)35-29-36-37-30(44-29)45(34,42)43/h5-12,25H,13-16H2,1-4H3,(H2,34,42,43)(H,35,36,41)
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436n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA4 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (human))
BDBM50180237
PNG
(CHEMBL3814718)
Show SMILES CC1(C)CC(=O)C2=C(C1)N(C1=C(C2c2ccc(cc2)-c2ccccc2)C(=O)CC(C)(C)C1)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C38H37N5O5S2/c1-37(2)18-27-32(29(44)20-37)31(24-12-10-23(11-13-24)22-8-6-5-7-9-22)33-28(19-38(3,4)21-30(33)45)43(27)26-16-14-25(15-17-26)34(46)40-35-41-42-36(49-35)50(39,47)48/h5-17,31H,18-21H2,1-4H3,(H2,39,47,48)(H,40,41,46)
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467n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA4 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (human))
BDBM50180239
PNG
(CHEMBL3814664)
Show SMILES Cc1ccc(cc1)C1C2=C(CC(C)(C)CC2=O)N(C2=C1C(=O)CC(C)(C)C2)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C33H35N5O5S2/c1-18-6-8-19(9-7-18)26-27-22(14-32(2,3)16-24(27)39)38(23-15-33(4,5)17-25(40)28(23)26)21-12-10-20(11-13-21)29(41)35-30-36-37-31(44-30)45(34,42)43/h6-13,26H,14-17H2,1-5H3,(H2,34,42,43)(H,35,36,41)
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520n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA4 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (human))
BDBM50180246
PNG
(CHEMBL3814309)
Show SMILES CC1(C)CC(=O)C2=C(C1)N(C1=C(C2c2cccc(c2)C#N)C(=O)CC(C)(C)C1)c1ccc(cc1)C(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C33H32N6O5S2/c1-32(2)13-22-27(24(40)15-32)26(20-7-5-6-18(12-20)17-34)28-23(14-33(3,4)16-25(28)41)39(22)21-10-8-19(9-11-21)29(42)36-30-37-38-31(45-30)46(35,43)44/h5-12,26H,13-16H2,1-4H3,(H2,35,43,44)(H,36,37,42)
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708n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA4 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 3548-55 (2016)


Article DOI: 10.1016/j.bmc.2016.05.064
BindingDB Entry DOI: 10.7270/Q2N29ZVD
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%