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PubMed code 20580561

Compile data set for download or QSAR
Found 33 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 9


(Homo sapiens (Human))
BDBM50326674
PNG
(4-((2,4-Diaminopteridin-6-yl)methylamino)benzenesu...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)S(N)(=O)=O)cnc2n1
Show InChI InChI=1S/C13H14N8O2S/c14-11-10-12(21-13(15)20-11)18-6-8(19-10)5-17-7-1-3-9(4-2-7)24(16,22)23/h1-4,6,17H,5H2,(H2,16,22,23)(H4,14,15,18,20,21)
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2.10n/an/an/an/an/an/an/an/a



Instituto Superior T£cnico

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 9 after 15 mins by stopped flow CO2 hydration assay


Bioorg Med Chem 18: 5081-9 (2010)


Article DOI: 10.1016/j.bmc.2010.05.072
BindingDB Entry DOI: 10.7270/Q2T154M1
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50326678
PNG
(4-((2,4-Diaminopteridin-6-yl)methylamino)-N-(4-sul...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NCCc3ccc(cc3)S(N)(=O)=O)cnc2n1
Show InChI InChI=1S/C22H23N9O3S/c23-19-18-20(31-22(24)30-19)28-12-16(29-18)11-27-15-5-3-14(4-6-15)21(32)26-10-9-13-1-7-17(8-2-13)35(25,33)34/h1-8,12,27H,9-11H2,(H,26,32)(H2,25,33,34)(H4,23,24,28,30,31)
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2.5n/an/an/an/an/an/an/an/a



Instituto Superior T£cnico

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 9 after 15 mins by stopped flow CO2 hydration assay


Bioorg Med Chem 18: 5081-9 (2010)


Article DOI: 10.1016/j.bmc.2010.05.072
BindingDB Entry DOI: 10.7270/Q2T154M1
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50326680
PNG
(4-((2,4-Diaminopteridin-6-yl)methyl)(methyl)amino)...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NCCc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C23H25N9O3S/c1-32(13-16-12-28-21-19(29-16)20(24)30-23(25)31-21)17-6-4-15(5-7-17)22(33)27-11-10-14-2-8-18(9-3-14)36(26,34)35/h2-9,12H,10-11,13H2,1H3,(H,27,33)(H2,26,34,35)(H4,24,25,28,30,31)
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3.70n/an/an/an/an/an/an/an/a



Instituto Superior T£cnico

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 9 after 15 mins by stopped flow CO2 hydration assay


Bioorg Med Chem 18: 5081-9 (2010)


Article DOI: 10.1016/j.bmc.2010.05.072
BindingDB Entry DOI: 10.7270/Q2T154M1
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50326674
PNG
(4-((2,4-Diaminopteridin-6-yl)methylamino)benzenesu...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)S(N)(=O)=O)cnc2n1
Show InChI InChI=1S/C13H14N8O2S/c14-11-10-12(21-13(15)20-11)18-6-8(19-10)5-17-7-1-3-9(4-2-7)24(16,22)23/h1-4,6,17H,5H2,(H2,16,22,23)(H4,14,15,18,20,21)
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4.5n/an/an/an/an/an/an/an/a



Instituto Superior T£cnico

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay


Bioorg Med Chem 18: 5081-9 (2010)


Article DOI: 10.1016/j.bmc.2010.05.072
BindingDB Entry DOI: 10.7270/Q2T154M1
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50326676
PNG
(4-(2-((2,4-Diaminopteridin-6-yl)methylamino)ethyl)...)
Show SMILES Nc1nc(N)c2nc(CNCCc3ccc(cc3)S(N)(=O)=O)cnc2n1
Show InChI InChI=1S/C15H18N8O2S/c16-13-12-14(23-15(17)22-13)20-8-10(21-12)7-19-6-5-9-1-3-11(4-2-9)26(18,24)25/h1-4,8,19H,5-7H2,(H2,18,24,25)(H4,16,17,20,22,23)
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4.70n/an/an/an/an/an/an/an/a



Instituto Superior T£cnico

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 9 after 15 mins by stopped flow CO2 hydration assay


Bioorg Med Chem 18: 5081-9 (2010)


Article DOI: 10.1016/j.bmc.2010.05.072
BindingDB Entry DOI: 10.7270/Q2T154M1
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM11635
PNG
(4-sulfamoyl-N-[2-(4-sulfamoylphenyl)ethyl]benzamid...)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(cc2)S(N)(=O)=O)cc1
Show InChI InChI=1S/C15H17N3O5S2/c16-24(20,21)13-5-1-11(2-6-13)9-10-18-15(19)12-3-7-14(8-4-12)25(17,22)23/h1-8H,9-10H2,(H,18,19)(H2,16,20,21)(H2,17,22,23)
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5n/an/an/an/an/an/an/an/a



Instituto Superior T£cnico

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay


Bioorg Med Chem 18: 5081-9 (2010)


Article DOI: 10.1016/j.bmc.2010.05.072
BindingDB Entry DOI: 10.7270/Q2T154M1
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



Instituto Superior T£cnico

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay


Bioorg Med Chem 18: 5081-9 (2010)


Article DOI: 10.1016/j.bmc.2010.05.072
BindingDB Entry DOI: 10.7270/Q2T154M1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM11635
PNG
(4-sulfamoyl-N-[2-(4-sulfamoylphenyl)ethyl]benzamid...)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(cc2)S(N)(=O)=O)cc1
Show InChI InChI=1S/C15H17N3O5S2/c16-24(20,21)13-5-1-11(2-6-13)9-10-18-15(19)12-3-7-14(8-4-12)25(17,22)23/h1-8H,9-10H2,(H,18,19)(H2,16,20,21)(H2,17,22,23)
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18n/an/an/an/an/an/an/an/a



Instituto Superior T£cnico

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 9 after 15 mins by stopped flow CO2 hydration assay


Bioorg Med Chem 18: 5081-9 (2010)


Article DOI: 10.1016/j.bmc.2010.05.072
BindingDB Entry DOI: 10.7270/Q2T154M1
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



Instituto Superior T£cnico

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 9 after 15 mins by stopped flow CO2 hydration assay


Bioorg Med Chem 18: 5081-9 (2010)


Article DOI: 10.1016/j.bmc.2010.05.072
BindingDB Entry DOI: 10.7270/Q2T154M1
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM11635
PNG
(4-sulfamoyl-N-[2-(4-sulfamoylphenyl)ethyl]benzamid...)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(cc2)S(N)(=O)=O)cc1
Show InChI InChI=1S/C15H17N3O5S2/c16-24(20,21)13-5-1-11(2-6-13)9-10-18-15(19)12-3-7-14(8-4-12)25(17,22)23/h1-8H,9-10H2,(H,18,19)(H2,16,20,21)(H2,17,22,23)
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40n/an/an/an/an/an/an/an/a



Instituto Superior T£cnico

Curated by ChEMBL


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


Bioorg Med Chem 18: 5081-9 (2010)


Article DOI: 10.1016/j.bmc.2010.05.072
BindingDB Entry DOI: 10.7270/Q2T154M1
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50326676
PNG
(4-(2-((2,4-Diaminopteridin-6-yl)methylamino)ethyl)...)
Show SMILES Nc1nc(N)c2nc(CNCCc3ccc(cc3)S(N)(=O)=O)cnc2n1
Show InChI InChI=1S/C15H18N8O2S/c16-13-12-14(23-15(17)22-13)20-8-10(21-12)7-19-6-5-9-1-3-11(4-2-9)26(18,24)25/h1-4,8,19H,5-7H2,(H2,18,24,25)(H4,16,17,20,22,23)
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45n/an/an/an/an/an/an/an/a



Instituto Superior T£cnico

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay


Bioorg Med Chem 18: 5081-9 (2010)


Article DOI: 10.1016/j.bmc.2010.05.072
BindingDB Entry DOI: 10.7270/Q2T154M1
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM10880
PNG
(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)
Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
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250n/an/an/an/an/an/an/an/a



Instituto Superior T£cnico

Curated by ChEMBL


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


Bioorg Med Chem 18: 5081-9 (2010)


Article DOI: 10.1016/j.bmc.2010.05.072
BindingDB Entry DOI: 10.7270/Q2T154M1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50326680
PNG
(4-((2,4-Diaminopteridin-6-yl)methyl)(methyl)amino)...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NCCc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C23H25N9O3S/c1-32(13-16-12-28-21-19(29-16)20(24)30-23(25)31-21)17-6-4-15(5-7-17)22(33)27-11-10-14-2-8-18(9-3-14)36(26,34)35/h2-9,12H,10-11,13H2,1H3,(H,27,33)(H2,26,34,35)(H4,24,25,28,30,31)
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260n/an/an/an/an/an/an/an/a



Instituto Superior T£cnico

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay


Bioorg Med Chem 18: 5081-9 (2010)


Article DOI: 10.1016/j.bmc.2010.05.072
BindingDB Entry DOI: 10.7270/Q2T154M1
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50326675
PNG
(4-((2,4-Diaminopteridin-6-yl)methylamino)benzenesu...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)S(O)(=O)=O)cnc2n1
Show InChI InChI=1S/C13H13N7O3S/c14-11-10-12(20-13(15)19-11)17-6-8(18-10)5-16-7-1-3-9(4-2-7)24(21,22)23/h1-4,6,16H,5H2,(H,21,22,23)(H4,14,15,17,19,20)
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350n/an/an/an/an/an/an/an/a



Instituto Superior T£cnico

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay


Bioorg Med Chem 18: 5081-9 (2010)


Article DOI: 10.1016/j.bmc.2010.05.072
BindingDB Entry DOI: 10.7270/Q2T154M1
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50326678
PNG
(4-((2,4-Diaminopteridin-6-yl)methylamino)-N-(4-sul...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NCCc3ccc(cc3)S(N)(=O)=O)cnc2n1
Show InChI InChI=1S/C22H23N9O3S/c23-19-18-20(31-22(24)30-19)28-12-16(29-18)11-27-15-5-3-14(4-6-15)21(32)26-10-9-13-1-7-17(8-2-13)35(25,33)34/h1-8,12,27H,9-11H2,(H,26,32)(H2,25,33,34)(H4,23,24,28,30,31)
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920n/an/an/an/an/an/an/an/a



Instituto Superior T£cnico

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay


Bioorg Med Chem 18: 5081-9 (2010)


Article DOI: 10.1016/j.bmc.2010.05.072
BindingDB Entry DOI: 10.7270/Q2T154M1
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50326675
PNG
(4-((2,4-Diaminopteridin-6-yl)methylamino)benzenesu...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)S(O)(=O)=O)cnc2n1
Show InChI InChI=1S/C13H13N7O3S/c14-11-10-12(20-13(15)19-11)17-6-8(18-10)5-16-7-1-3-9(4-2-7)24(21,22)23/h1-4,6,16H,5H2,(H,21,22,23)(H4,14,15,17,19,20)
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>1.00E+3n/an/an/an/an/an/an/an/a



Instituto Superior T£cnico

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 9 after 15 mins by stopped flow CO2 hydration assay


Bioorg Med Chem 18: 5081-9 (2010)


Article DOI: 10.1016/j.bmc.2010.05.072
BindingDB Entry DOI: 10.7270/Q2T154M1
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50326679
PNG
(4-(2-(4-((2,4-Diaminopteridin-6-yl)methylamino)ben...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NCCc3ccc(cc3)S(O)(=O)=O)cnc2n1
Show InChI InChI=1S/C22H22N8O4S/c23-19-18-20(30-22(24)29-19)27-12-16(28-18)11-26-15-5-3-14(4-6-15)21(31)25-10-9-13-1-7-17(8-2-13)35(32,33)34/h1-8,12,26H,9-11H2,(H,25,31)(H,32,33,34)(H4,23,24,27,29,30)
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>1.00E+3n/an/an/an/an/an/an/an/a



Instituto Superior T£cnico

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 9 after 15 mins by stopped flow CO2 hydration assay


Bioorg Med Chem 18: 5081-9 (2010)


Article DOI: 10.1016/j.bmc.2010.05.072
BindingDB Entry DOI: 10.7270/Q2T154M1
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50326677
PNG
(4-(2-((2,4-Diaminopteridin-6-yl)methylamino)ethyl)...)
Show SMILES Nc1nc(N)c2nc(CNCCc3ccc(cc3)S(O)(=O)=O)cnc2n1
Show InChI InChI=1S/C15H17N7O3S/c16-13-12-14(22-15(17)21-13)19-8-10(20-12)7-18-6-5-9-1-3-11(4-2-9)26(23,24)25/h1-4,8,18H,5-7H2,(H,23,24,25)(H4,16,17,19,21,22)
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>1.00E+3n/an/an/an/an/an/an/an/a



Instituto Superior T£cnico

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 9 after 15 mins by stopped flow CO2 hydration assay


Bioorg Med Chem 18: 5081-9 (2010)


Article DOI: 10.1016/j.bmc.2010.05.072
BindingDB Entry DOI: 10.7270/Q2T154M1
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50326674
PNG
(4-((2,4-Diaminopteridin-6-yl)methylamino)benzenesu...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)S(N)(=O)=O)cnc2n1
Show InChI InChI=1S/C13H14N8O2S/c14-11-10-12(21-13(15)20-11)18-6-8(19-10)5-17-7-1-3-9(4-2-7)24(16,22)23/h1-4,6,17H,5H2,(H2,16,22,23)(H4,14,15,18,20,21)
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1.15E+3n/an/an/an/an/an/an/an/a



Instituto Superior T£cnico

Curated by ChEMBL


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


Bioorg Med Chem 18: 5081-9 (2010)


Article DOI: 10.1016/j.bmc.2010.05.072
BindingDB Entry DOI: 10.7270/Q2T154M1
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50326680
PNG
(4-((2,4-Diaminopteridin-6-yl)methyl)(methyl)amino)...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NCCc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C23H25N9O3S/c1-32(13-16-12-28-21-19(29-16)20(24)30-23(25)31-21)17-6-4-15(5-7-17)22(33)27-11-10-14-2-8-18(9-3-14)36(26,34)35/h2-9,12H,10-11,13H2,1H3,(H,27,33)(H2,26,34,35)(H4,24,25,28,30,31)
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1.29E+3n/an/an/an/an/an/an/an/a



Instituto Superior T£cnico

Curated by ChEMBL


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


Bioorg Med Chem 18: 5081-9 (2010)


Article DOI: 10.1016/j.bmc.2010.05.072
BindingDB Entry DOI: 10.7270/Q2T154M1
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50326675
PNG
(4-((2,4-Diaminopteridin-6-yl)methylamino)benzenesu...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)S(O)(=O)=O)cnc2n1
Show InChI InChI=1S/C13H13N7O3S/c14-11-10-12(20-13(15)19-11)17-6-8(18-10)5-16-7-1-3-9(4-2-7)24(21,22)23/h1-4,6,16H,5H2,(H,21,22,23)(H4,14,15,17,19,20)
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2.17E+3n/an/an/an/an/an/an/an/a



Instituto Superior T£cnico

Curated by ChEMBL


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


Bioorg Med Chem 18: 5081-9 (2010)


Article DOI: 10.1016/j.bmc.2010.05.072
BindingDB Entry DOI: 10.7270/Q2T154M1
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50326678
PNG
(4-((2,4-Diaminopteridin-6-yl)methylamino)-N-(4-sul...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NCCc3ccc(cc3)S(N)(=O)=O)cnc2n1
Show InChI InChI=1S/C22H23N9O3S/c23-19-18-20(31-22(24)30-19)28-12-16(29-18)11-27-15-5-3-14(4-6-15)21(32)26-10-9-13-1-7-17(8-2-13)35(25,33)34/h1-8,12,27H,9-11H2,(H,26,32)(H2,25,33,34)(H4,23,24,28,30,31)
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3.56E+3n/an/an/an/an/an/an/an/a



Instituto Superior T£cnico

Curated by ChEMBL


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


Bioorg Med Chem 18: 5081-9 (2010)


Article DOI: 10.1016/j.bmc.2010.05.072
BindingDB Entry DOI: 10.7270/Q2T154M1
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50326677
PNG
(4-(2-((2,4-Diaminopteridin-6-yl)methylamino)ethyl)...)
Show SMILES Nc1nc(N)c2nc(CNCCc3ccc(cc3)S(O)(=O)=O)cnc2n1
Show InChI InChI=1S/C15H17N7O3S/c16-13-12-14(22-15(17)21-13)19-8-10(20-12)7-18-6-5-9-1-3-11(4-2-9)26(23,24)25/h1-4,8,18H,5-7H2,(H,23,24,25)(H4,16,17,19,21,22)
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8.17E+3n/an/an/an/an/an/an/an/a



Instituto Superior T£cnico

Curated by ChEMBL


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


Bioorg Med Chem 18: 5081-9 (2010)


Article DOI: 10.1016/j.bmc.2010.05.072
BindingDB Entry DOI: 10.7270/Q2T154M1
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50326677
PNG
(4-(2-((2,4-Diaminopteridin-6-yl)methylamino)ethyl)...)
Show SMILES Nc1nc(N)c2nc(CNCCc3ccc(cc3)S(O)(=O)=O)cnc2n1
Show InChI InChI=1S/C15H17N7O3S/c16-13-12-14(22-15(17)21-13)19-8-10(20-12)7-18-6-5-9-1-3-11(4-2-9)26(23,24)25/h1-4,8,18H,5-7H2,(H,23,24,25)(H4,16,17,19,21,22)
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2.64E+4n/an/an/an/an/an/an/an/a



Instituto Superior T£cnico

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay


Bioorg Med Chem 18: 5081-9 (2010)


Article DOI: 10.1016/j.bmc.2010.05.072
BindingDB Entry DOI: 10.7270/Q2T154M1
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50326676
PNG
(4-(2-((2,4-Diaminopteridin-6-yl)methylamino)ethyl)...)
Show SMILES Nc1nc(N)c2nc(CNCCc3ccc(cc3)S(N)(=O)=O)cnc2n1
Show InChI InChI=1S/C15H18N8O2S/c16-13-12-14(23-15(17)22-13)20-8-10(21-12)7-19-6-5-9-1-3-11(4-2-9)26(18,24)25/h1-4,8,19H,5-7H2,(H2,18,24,25)(H4,16,17,20,22,23)
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2.74E+4n/an/an/an/an/an/an/an/a



Instituto Superior T£cnico

Curated by ChEMBL


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


Bioorg Med Chem 18: 5081-9 (2010)


Article DOI: 10.1016/j.bmc.2010.05.072
BindingDB Entry DOI: 10.7270/Q2T154M1
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50326679
PNG
(4-(2-(4-((2,4-Diaminopteridin-6-yl)methylamino)ben...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NCCc3ccc(cc3)S(O)(=O)=O)cnc2n1
Show InChI InChI=1S/C22H22N8O4S/c23-19-18-20(30-22(24)29-19)27-12-16(28-18)11-26-15-5-3-14(4-6-15)21(31)25-10-9-13-1-7-17(8-2-13)35(32,33)34/h1-8,12,26H,9-11H2,(H,25,31)(H,32,33,34)(H4,23,24,27,29,30)
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3.64E+4n/an/an/an/an/an/an/an/a



Instituto Superior T£cnico

Curated by ChEMBL


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


Bioorg Med Chem 18: 5081-9 (2010)


Article DOI: 10.1016/j.bmc.2010.05.072
BindingDB Entry DOI: 10.7270/Q2T154M1
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50326679
PNG
(4-(2-(4-((2,4-Diaminopteridin-6-yl)methylamino)ben...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NCCc3ccc(cc3)S(O)(=O)=O)cnc2n1
Show InChI InChI=1S/C22H22N8O4S/c23-19-18-20(30-22(24)29-19)27-12-16(28-18)11-26-15-5-3-14(4-6-15)21(31)25-10-9-13-1-7-17(8-2-13)35(32,33)34/h1-8,12,26H,9-11H2,(H,25,31)(H,32,33,34)(H4,23,24,27,29,30)
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3.71E+4n/an/an/an/an/an/an/an/a



Instituto Superior T£cnico

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay


Bioorg Med Chem 18: 5081-9 (2010)


Article DOI: 10.1016/j.bmc.2010.05.072
BindingDB Entry DOI: 10.7270/Q2T154M1
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Instituto Superior T£cnico

Curated by ChEMBL


Assay Description
Inhibition of Lactobacillus casei DHFR by spectrophotometric analysis


Bioorg Med Chem 18: 5081-9 (2010)


Article DOI: 10.1016/j.bmc.2010.05.072
BindingDB Entry DOI: 10.7270/Q2T154M1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50326679
PNG
(4-(2-(4-((2,4-Diaminopteridin-6-yl)methylamino)ben...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NCCc3ccc(cc3)S(O)(=O)=O)cnc2n1
Show InChI InChI=1S/C22H22N8O4S/c23-19-18-20(30-22(24)29-19)27-12-16(28-18)11-26-15-5-3-14(4-6-15)21(31)25-10-9-13-1-7-17(8-2-13)35(32,33)34/h1-8,12,26H,9-11H2,(H,25,31)(H,32,33,34)(H4,23,24,27,29,30)
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n/an/a 1.30E+3n/an/an/an/an/an/a



Instituto Superior T£cnico

Curated by ChEMBL


Assay Description
Inhibition of Lactobacillus casei DHFR by spectrophotometric analysis


Bioorg Med Chem 18: 5081-9 (2010)


Article DOI: 10.1016/j.bmc.2010.05.072
BindingDB Entry DOI: 10.7270/Q2T154M1
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50326680
PNG
(4-((2,4-Diaminopteridin-6-yl)methyl)(methyl)amino)...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NCCc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C23H25N9O3S/c1-32(13-16-12-28-21-19(29-16)20(24)30-23(25)31-21)17-6-4-15(5-7-17)22(33)27-11-10-14-2-8-18(9-3-14)36(26,34)35/h2-9,12H,10-11,13H2,1H3,(H,27,33)(H2,26,34,35)(H4,24,25,28,30,31)
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n/an/a 1.80E+3n/an/an/an/an/an/a



Instituto Superior T£cnico

Curated by ChEMBL


Assay Description
Inhibition of Lactobacillus casei DHFR by spectrophotometric analysis


Bioorg Med Chem 18: 5081-9 (2010)


Article DOI: 10.1016/j.bmc.2010.05.072
BindingDB Entry DOI: 10.7270/Q2T154M1
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50326675
PNG
(4-((2,4-Diaminopteridin-6-yl)methylamino)benzenesu...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)S(O)(=O)=O)cnc2n1
Show InChI InChI=1S/C13H13N7O3S/c14-11-10-12(20-13(15)19-11)17-6-8(18-10)5-16-7-1-3-9(4-2-7)24(21,22)23/h1-4,6,16H,5H2,(H,21,22,23)(H4,14,15,17,19,20)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Instituto Superior T£cnico

Curated by ChEMBL


Assay Description
Inhibition of Lactobacillus casei DHFR by spectrophotometric analysis


Bioorg Med Chem 18: 5081-9 (2010)


Article DOI: 10.1016/j.bmc.2010.05.072
BindingDB Entry DOI: 10.7270/Q2T154M1
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50326674
PNG
(4-((2,4-Diaminopteridin-6-yl)methylamino)benzenesu...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)S(N)(=O)=O)cnc2n1
Show InChI InChI=1S/C13H14N8O2S/c14-11-10-12(21-13(15)20-11)18-6-8(19-10)5-17-7-1-3-9(4-2-7)24(16,22)23/h1-4,6,17H,5H2,(H2,16,22,23)(H4,14,15,18,20,21)
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n/an/a 2.50E+3n/an/an/an/an/an/a



Instituto Superior T£cnico

Curated by ChEMBL


Assay Description
Inhibition of Lactobacillus casei DHFR by spectrophotometric analysis


Bioorg Med Chem 18: 5081-9 (2010)


Article DOI: 10.1016/j.bmc.2010.05.072
BindingDB Entry DOI: 10.7270/Q2T154M1
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50326678
PNG
(4-((2,4-Diaminopteridin-6-yl)methylamino)-N-(4-sul...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NCCc3ccc(cc3)S(N)(=O)=O)cnc2n1
Show InChI InChI=1S/C22H23N9O3S/c23-19-18-20(31-22(24)30-19)28-12-16(29-18)11-27-15-5-3-14(4-6-15)21(32)26-10-9-13-1-7-17(8-2-13)35(25,33)34/h1-8,12,27H,9-11H2,(H,26,32)(H2,25,33,34)(H4,23,24,28,30,31)
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n/an/a 2.00E+4n/an/an/an/an/an/a



Instituto Superior T£cnico

Curated by ChEMBL


Assay Description
Inhibition of Lactobacillus casei DHFR by spectrophotometric analysis


Bioorg Med Chem 18: 5081-9 (2010)


Article DOI: 10.1016/j.bmc.2010.05.072
BindingDB Entry DOI: 10.7270/Q2T154M1
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
* indicates data uncertainty>20%