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Compile Data Set for Download or QSAR

Found 160 hits with Last Name = 'aday' and Initial = 'b'   
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 12


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



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 12 catalytic domain expressed in Escherichia coli incubated for 15 mins prior to testing by stoppe...


Bioorg Med Chem 23: 6573-80 (2015)


Article DOI: 10.1016/j.bmc.2015.09.022
BindingDB Entry DOI: 10.7270/Q21Z4668
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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 recombinant human carbonic anhydrase 2 expressed in Escherichia coli incubated for 15 mins prior to testing by stopped flow CO2 hydrase...


Bioorg Med Chem 23: 6573-80 (2015)


Article DOI: 10.1016/j.bmc.2015.09.022
BindingDB Entry DOI: 10.7270/Q21Z4668
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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 9


(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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25n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 9 catalytic domain expressed in Escherichia coli incubated for 15 mins prior to testing by stopped...


Bioorg Med Chem 23: 6573-80 (2015)


Article DOI: 10.1016/j.bmc.2015.09.022
BindingDB Entry DOI: 10.7270/Q21Z4668
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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


(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 12


(Homo sapiens (human))
BDBM50125572
PNG
(CHEMBL3623634)
Show SMILES CC1(C)CC(=O)C2=C(C1)N(C1=C(C2c2cccc(N)c2)C(=O)CC(C)(C)C1)c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C29H33N3O4S/c1-28(2)13-21-26(23(33)15-28)25(17-6-5-7-18(30)12-17)27-22(14-29(3,4)16-24(27)34)32(21)19-8-10-20(11-9-19)37(31,35)36/h5-12,25H,13-16,30H2,1-4H3,(H2,31,35,36)
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30n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 12 catalytic domain expressed in Escherichia coli incubated for 15 mins prior to testing by stoppe...


Bioorg Med Chem 23: 6573-80 (2015)


Article DOI: 10.1016/j.bmc.2015.09.022
BindingDB Entry DOI: 10.7270/Q21Z4668
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))
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 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))
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


(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 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
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