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PubMed code 22512727

Compile data set for download or QSAR
Found 20 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))
BDBM237365
PNG
(1-(3,4,5-Trimethoxybenzyl)-3-(4-methyl-7,8-dihydro...)
Show SMILES COc1cc(CN2CN(Cc3cc(=O)oc4c(O)c(O)ccc34)c3ccccc23)cc(OC)c1OC
Show InChI InChI=1S/C27H26N2O7/c1-33-22-10-16(11-23(34-2)27(22)35-3)13-28-15-29(20-7-5-4-6-19(20)28)14-17-12-24(31)36-26-18(17)8-9-21(30)25(26)32/h4-12,30,32H,13-15H2,1-3H3
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n/an/a 2.03E+4n/an/an/an/a10.0n/a



Inonu University



Assay Description
CA activity was measured by the Maren method which is based on determination of the time required for the pH to decrease from 10.0 to 7.4 due to CO2 ...


J Enzyme Inhib Med Chem 28: 299-304 (2013)


Article DOI: 10.3109/14756366.2012.677838
BindingDB Entry DOI: 10.7270/Q2K0734K
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM237362
PNG
(1-(3-Methylbenzyl)-3-(4-methyl-7,8-dihydroxy-2H-ch...)
Show SMILES Cc1cccc(CN2CN(Cc3cc(=O)oc4c(O)c(O)ccc34)c3ccccc23)c1
Show InChI InChI=1S/C25H22N2O4/c1-16-5-4-6-17(11-16)13-26-15-27(21-8-3-2-7-20(21)26)14-18-12-23(29)31-25-19(18)9-10-22(28)24(25)30/h2-12,28,30H,13-15H2,1H3
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n/an/a 2.21E+4n/an/an/an/a10.0n/a



Inonu University



Assay Description
CA activity was measured by the Maren method which is based on determination of the time required for the pH to decrease from 10.0 to 7.4 due to CO2 ...


J Enzyme Inhib Med Chem 28: 299-304 (2013)


Article DOI: 10.3109/14756366.2012.677838
BindingDB Entry DOI: 10.7270/Q2K0734K
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM237361
PNG
(1-Benzyl-3-(4-methyl-7,8-dihydroxy-2H-chromen-2-on...)
Show SMILES Oc1ccc2c(CN3CN(Cc4ccccc4)c4ccccc34)cc(=O)oc2c1O
Show InChI InChI=1S/C24H20N2O4/c27-21-11-10-18-17(12-22(28)30-24(18)23(21)29)14-26-15-25(13-16-6-2-1-3-7-16)19-8-4-5-9-20(19)26/h1-12,27,29H,13-15H2
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n/an/a 2.56E+4n/an/an/an/a10.0n/a



Inonu University



Assay Description
CA activity was measured by the Maren method which is based on determination of the time required for the pH to decrease from 10.0 to 7.4 due to CO2 ...


J Enzyme Inhib Med Chem 28: 299-304 (2013)


Article DOI: 10.3109/14756366.2012.677838
BindingDB Entry DOI: 10.7270/Q2K0734K
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM237356
PNG
(1-Methyl-3-(4-methyl-7, 8-dihydroxy-2H-chromen-2-o...)
Show SMILES CN1CN(Cc2cc(=O)oc3c(O)c(O)ccc23)c2ccccc12
Show InChI InChI=1S/C18H16N2O4/c1-19-10-20(14-5-3-2-4-13(14)19)9-11-8-16(22)24-18-12(11)6-7-15(21)17(18)23/h2-8,21,23H,9-10H2,1H3
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n/an/a 2.86E+4n/an/an/an/a10.0n/a



Inonu University



Assay Description
CA activity was measured by the Maren method which is based on determination of the time required for the pH to decrease from 10.0 to 7.4 due to CO2 ...


J Enzyme Inhib Med Chem 28: 299-304 (2013)


Article DOI: 10.3109/14756366.2012.677838
BindingDB Entry DOI: 10.7270/Q2K0734K
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM237362
PNG
(1-(3-Methylbenzyl)-3-(4-methyl-7,8-dihydroxy-2H-ch...)
Show SMILES Cc1cccc(CN2CN(Cc3cc(=O)oc4c(O)c(O)ccc34)c3ccccc23)c1
Show InChI InChI=1S/C25H22N2O4/c1-16-5-4-6-17(11-16)13-26-15-27(21-8-3-2-7-20(21)26)14-18-12-23(29)31-25-19(18)9-10-22(28)24(25)30/h2-12,28,30H,13-15H2,1H3
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n/an/a 2.89E+4n/an/an/an/a10.0n/a



Inonu University



Assay Description
CA activity was measured by the Maren method which is based on determination of the time required for the pH to decrease from 10.0 to 7.4 due to CO2 ...


J Enzyme Inhib Med Chem 28: 299-304 (2013)


Article DOI: 10.3109/14756366.2012.677838
BindingDB Entry DOI: 10.7270/Q2K0734K
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM237364
PNG
(1-(2,3,4,5,6-Pentamethylbenzyl)-3-(4-methyl-7,8-di...)
Show SMILES Cc1c(C)c(C)c(CN2CN(Cc3cc(=O)oc4c(O)c(O)ccc34)c3ccccc23)c(C)c1C
Show InChI InChI=1S/C29H30N2O4/c1-16-17(2)19(4)23(20(5)18(16)3)14-31-15-30(24-8-6-7-9-25(24)31)13-21-12-27(33)35-29-22(21)10-11-26(32)28(29)34/h6-12,32,34H,13-15H2,1-5H3
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n/an/a 2.90E+4n/an/an/an/a10.0n/a



Inonu University



Assay Description
CA activity was measured by the Maren method which is based on determination of the time required for the pH to decrease from 10.0 to 7.4 due to CO2 ...


J Enzyme Inhib Med Chem 28: 299-304 (2013)


Article DOI: 10.3109/14756366.2012.677838
BindingDB Entry DOI: 10.7270/Q2K0734K
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM237364
PNG
(1-(2,3,4,5,6-Pentamethylbenzyl)-3-(4-methyl-7,8-di...)
Show SMILES Cc1c(C)c(C)c(CN2CN(Cc3cc(=O)oc4c(O)c(O)ccc34)c3ccccc23)c(C)c1C
Show InChI InChI=1S/C29H30N2O4/c1-16-17(2)19(4)23(20(5)18(16)3)14-31-15-30(24-8-6-7-9-25(24)31)13-21-12-27(33)35-29-22(21)10-11-26(32)28(29)34/h6-12,32,34H,13-15H2,1-5H3
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n/an/a 2.95E+4n/an/an/an/a10.0n/a



Inonu University



Assay Description
CA activity was measured by the Maren method which is based on determination of the time required for the pH to decrease from 10.0 to 7.4 due to CO2 ...


J Enzyme Inhib Med Chem 28: 299-304 (2013)


Article DOI: 10.3109/14756366.2012.677838
BindingDB Entry DOI: 10.7270/Q2K0734K
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM237358
PNG
(1-Allyl-3-(4-methyl-7,8-dihydroxy-2H-chromen-2-one...)
Show SMILES Oc1ccc2c(CN3CN(CC=C)c4ccccc34)cc(=O)oc2c1O
Show InChI InChI=1S/C20H18N2O4/c1-2-9-21-12-22(16-6-4-3-5-15(16)21)11-13-10-18(24)26-20-14(13)7-8-17(23)19(20)25/h2-8,10,23,25H,1,9,11-12H2
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n/an/a 2.97E+4n/an/an/an/a10.0n/a



Inonu University



Assay Description
CA activity was measured by the Maren method which is based on determination of the time required for the pH to decrease from 10.0 to 7.4 due to CO2 ...


J Enzyme Inhib Med Chem 28: 299-304 (2013)


Article DOI: 10.3109/14756366.2012.677838
BindingDB Entry DOI: 10.7270/Q2K0734K
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM237363
PNG
(1-(2,3,5,6-Tetramethylbenzyl)-3-(4-methyl-7,8-dihy...)
Show SMILES Cc1cc(C)c(C)c(CN2CN(Cc3cc(=O)oc4c(O)c(O)ccc34)c3ccccc23)c1C
Show InChI InChI=1S/C28H28N2O4/c1-16-11-17(2)19(4)22(18(16)3)14-30-15-29(23-7-5-6-8-24(23)30)13-20-12-26(32)34-28-21(20)9-10-25(31)27(28)33/h5-12,31,33H,13-15H2,1-4H3
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n/an/a 3.12E+4n/an/an/an/a10.0n/a



Inonu University



Assay Description
CA activity was measured by the Maren method which is based on determination of the time required for the pH to decrease from 10.0 to 7.4 due to CO2 ...


J Enzyme Inhib Med Chem 28: 299-304 (2013)


Article DOI: 10.3109/14756366.2012.677838
BindingDB Entry DOI: 10.7270/Q2K0734K
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM237359
PNG
(1-(2-Methoxyethyl)-3-(4-methyl-7,8-dihydroxy-2H-ch...)
Show SMILES COCCN1CN(Cc2cc(=O)oc3c(O)c(O)ccc23)c2ccccc12
Show InChI InChI=1S/C20H20N2O5/c1-26-9-8-21-12-22(16-5-3-2-4-15(16)21)11-13-10-18(24)27-20-14(13)6-7-17(23)19(20)25/h2-7,10,23,25H,8-9,11-12H2,1H3
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n/an/a 3.26E+4n/an/an/an/a10.0n/a



Inonu University



Assay Description
CA activity was measured by the Maren method which is based on determination of the time required for the pH to decrease from 10.0 to 7.4 due to CO2 ...


J Enzyme Inhib Med Chem 28: 299-304 (2013)


Article DOI: 10.3109/14756366.2012.677838
BindingDB Entry DOI: 10.7270/Q2K0734K
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM237360
PNG
(1-(2-Ethoxyethyl)-3-(4-methyl-7,8-dihydroxy-2H-chr...)
Show SMILES CCOCCN1CN(Cc2cc(=O)oc3c(O)c(O)ccc23)c2ccccc12
Show InChI InChI=1S/C21H22N2O5/c1-2-27-10-9-22-13-23(17-6-4-3-5-16(17)22)12-14-11-19(25)28-21-15(14)7-8-18(24)20(21)26/h3-8,11,24,26H,2,9-10,12-13H2,1H3
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n/an/a 3.29E+4n/an/an/an/a10.0n/a



Inonu University



Assay Description
CA activity was measured by the Maren method which is based on determination of the time required for the pH to decrease from 10.0 to 7.4 due to CO2 ...


J Enzyme Inhib Med Chem 28: 299-304 (2013)


Article DOI: 10.3109/14756366.2012.677838
BindingDB Entry DOI: 10.7270/Q2K0734K
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM237365
PNG
(1-(3,4,5-Trimethoxybenzyl)-3-(4-methyl-7,8-dihydro...)
Show SMILES COc1cc(CN2CN(Cc3cc(=O)oc4c(O)c(O)ccc34)c3ccccc23)cc(OC)c1OC
Show InChI InChI=1S/C27H26N2O7/c1-33-22-10-16(11-23(34-2)27(22)35-3)13-28-15-29(20-7-5-4-6-19(20)28)14-17-12-24(31)36-26-18(17)8-9-21(30)25(26)32/h4-12,30,32H,13-15H2,1-3H3
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n/an/a 3.31E+4n/an/an/an/a10.0n/a



Inonu University



Assay Description
CA activity was measured by the Maren method which is based on determination of the time required for the pH to decrease from 10.0 to 7.4 due to CO2 ...


J Enzyme Inhib Med Chem 28: 299-304 (2013)


Article DOI: 10.3109/14756366.2012.677838
BindingDB Entry DOI: 10.7270/Q2K0734K
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM237360
PNG
(1-(2-Ethoxyethyl)-3-(4-methyl-7,8-dihydroxy-2H-chr...)
Show SMILES CCOCCN1CN(Cc2cc(=O)oc3c(O)c(O)ccc23)c2ccccc12
Show InChI InChI=1S/C21H22N2O5/c1-2-27-10-9-22-13-23(17-6-4-3-5-16(17)22)12-14-11-19(25)28-21-15(14)7-8-18(24)20(21)26/h3-8,11,24,26H,2,9-10,12-13H2,1H3
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n/an/a 3.32E+4n/an/an/an/a10.0n/a



Inonu University



Assay Description
CA activity was measured by the Maren method which is based on determination of the time required for the pH to decrease from 10.0 to 7.4 due to CO2 ...


J Enzyme Inhib Med Chem 28: 299-304 (2013)


Article DOI: 10.3109/14756366.2012.677838
BindingDB Entry DOI: 10.7270/Q2K0734K
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM237363
PNG
(1-(2,3,5,6-Tetramethylbenzyl)-3-(4-methyl-7,8-dihy...)
Show SMILES Cc1cc(C)c(C)c(CN2CN(Cc3cc(=O)oc4c(O)c(O)ccc34)c3ccccc23)c1C
Show InChI InChI=1S/C28H28N2O4/c1-16-11-17(2)19(4)22(18(16)3)14-30-15-29(23-7-5-6-8-24(23)30)13-20-12-26(32)34-28-21(20)9-10-25(31)27(28)33/h5-12,31,33H,13-15H2,1-4H3
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n/an/a 3.41E+4n/an/an/an/a10.0n/a



Inonu University



Assay Description
CA activity was measured by the Maren method which is based on determination of the time required for the pH to decrease from 10.0 to 7.4 due to CO2 ...


J Enzyme Inhib Med Chem 28: 299-304 (2013)


Article DOI: 10.3109/14756366.2012.677838
BindingDB Entry DOI: 10.7270/Q2K0734K
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM237361
PNG
(1-Benzyl-3-(4-methyl-7,8-dihydroxy-2H-chromen-2-on...)
Show SMILES Oc1ccc2c(CN3CN(Cc4ccccc4)c4ccccc34)cc(=O)oc2c1O
Show InChI InChI=1S/C24H20N2O4/c27-21-11-10-18-17(12-22(28)30-24(18)23(21)29)14-26-15-25(13-16-6-2-1-3-7-16)19-8-4-5-9-20(19)26/h1-12,27,29H,13-15H2
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n/an/a 4.00E+4n/an/an/an/a10.0n/a



Inonu University



Assay Description
CA activity was measured by the Maren method which is based on determination of the time required for the pH to decrease from 10.0 to 7.4 due to CO2 ...


J Enzyme Inhib Med Chem 28: 299-304 (2013)


Article DOI: 10.3109/14756366.2012.677838
BindingDB Entry DOI: 10.7270/Q2K0734K
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM237359
PNG
(1-(2-Methoxyethyl)-3-(4-methyl-7,8-dihydroxy-2H-ch...)
Show SMILES COCCN1CN(Cc2cc(=O)oc3c(O)c(O)ccc23)c2ccccc12
Show InChI InChI=1S/C20H20N2O5/c1-26-9-8-21-12-22(16-5-3-2-4-15(16)21)11-13-10-18(24)27-20-14(13)6-7-17(23)19(20)25/h2-7,10,23,25H,8-9,11-12H2,1H3
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n/an/a 4.14E+4n/an/an/an/a10.0n/a



Inonu University



Assay Description
CA activity was measured by the Maren method which is based on determination of the time required for the pH to decrease from 10.0 to 7.4 due to CO2 ...


J Enzyme Inhib Med Chem 28: 299-304 (2013)


Article DOI: 10.3109/14756366.2012.677838
BindingDB Entry DOI: 10.7270/Q2K0734K
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM237358
PNG
(1-Allyl-3-(4-methyl-7,8-dihydroxy-2H-chromen-2-one...)
Show SMILES Oc1ccc2c(CN3CN(CC=C)c4ccccc34)cc(=O)oc2c1O
Show InChI InChI=1S/C20H18N2O4/c1-2-9-21-12-22(16-6-4-3-5-15(16)21)11-13-10-18(24)26-20-14(13)7-8-17(23)19(20)25/h2-8,10,23,25H,1,9,11-12H2
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n/an/a 4.81E+4n/an/an/an/a10.0n/a



Inonu University



Assay Description
CA activity was measured by the Maren method which is based on determination of the time required for the pH to decrease from 10.0 to 7.4 due to CO2 ...


J Enzyme Inhib Med Chem 28: 299-304 (2013)


Article DOI: 10.3109/14756366.2012.677838
BindingDB Entry DOI: 10.7270/Q2K0734K
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM237357
PNG
(1-(n-Butyl)-3-(4-methyl-7,8-dihydroxy-2H-chromen-2...)
Show SMILES CCCCN1CN(Cc2cc(=O)oc3c(O)c(O)ccc23)c2ccccc12
Show InChI InChI=1S/C21H22N2O4/c1-2-3-10-22-13-23(17-7-5-4-6-16(17)22)12-14-11-19(25)27-21-15(14)8-9-18(24)20(21)26/h4-9,11,24,26H,2-3,10,12-13H2,1H3
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n/an/a 4.93E+4n/an/an/an/a10.0n/a



Inonu University



Assay Description
CA activity was measured by the Maren method which is based on determination of the time required for the pH to decrease from 10.0 to 7.4 due to CO2 ...


J Enzyme Inhib Med Chem 28: 299-304 (2013)


Article DOI: 10.3109/14756366.2012.677838
BindingDB Entry DOI: 10.7270/Q2K0734K
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM237356
PNG
(1-Methyl-3-(4-methyl-7, 8-dihydroxy-2H-chromen-2-o...)
Show SMILES CN1CN(Cc2cc(=O)oc3c(O)c(O)ccc23)c2ccccc12
Show InChI InChI=1S/C18H16N2O4/c1-19-10-20(14-5-3-2-4-13(14)19)9-11-8-16(22)24-18-12(11)6-7-15(21)17(18)23/h2-8,21,23H,9-10H2,1H3
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UniChem
Article
PubMed
n/an/a 4.94E+4n/an/an/an/a10.0n/a



Inonu University



Assay Description
CA activity was measured by the Maren method which is based on determination of the time required for the pH to decrease from 10.0 to 7.4 due to CO2 ...


J Enzyme Inhib Med Chem 28: 299-304 (2013)


Article DOI: 10.3109/14756366.2012.677838
BindingDB Entry DOI: 10.7270/Q2K0734K
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM237357
PNG
(1-(n-Butyl)-3-(4-methyl-7,8-dihydroxy-2H-chromen-2...)
Show SMILES CCCCN1CN(Cc2cc(=O)oc3c(O)c(O)ccc23)c2ccccc12
Show InChI InChI=1S/C21H22N2O4/c1-2-3-10-22-13-23(17-7-5-4-6-16(17)22)12-14-11-19(25)27-21-15(14)8-9-18(24)20(21)26/h4-9,11,24,26H,2-3,10,12-13H2,1H3
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n/an/a 5.15E+4n/an/an/an/a10.0n/a



Inonu University



Assay Description
CA activity was measured by the Maren method which is based on determination of the time required for the pH to decrease from 10.0 to 7.4 due to CO2 ...


J Enzyme Inhib Med Chem 28: 299-304 (2013)


Article DOI: 10.3109/14756366.2012.677838
BindingDB Entry DOI: 10.7270/Q2K0734K
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%