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11 molecules are shown

Wt: 355.8
BDBM50329760
Wt: 369.8
BDBM50329761
Wt: 383.8
BDBM50329762
Wt: 358.8
BDBM50329763
Wt: 372.8
BDBM50329764
Wt: 386.8
BDBM50329765
Wt: 414.4
BDBM50329767
Wt: 428.4
BDBM50329768
Wt: 426.5
BDBM50329769
Wt: 339.3
BDBM50329770
Wt: 325.3
BDBM50329772

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 61 hits for monomerid = 50329760,50329761,50329762,50329763,50329764,50329765,50329767,50329768,50329769,50329770,50329772   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Carbonic anhydrase


(Homo sapiens (human))
BDBM50329760
PNG
(4-[N-(6-Chloro-5-cyano-2-methylthiopyrimidin-4-yl)...)
Show SMILES CSc1nc(Cl)c(C#N)c(Nc2ccc(cc2)S(N)(=O)=O)n1
Show InChI InChI=1S/C12H10ClN5O2S2/c1-21-12-17-10(13)9(6-14)11(18-12)16-7-2-4-8(5-3-7)22(15,19)20/h2-5H,1H3,(H2,15,19,20)(H,16,17,18)
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n/an/an/a 1.40E+3n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay


Bioorg Med Chem 18: 7413-21 (2010)


Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734
More data for this
Ligand-Target Pair
Carbonic anhydrase 13 (CA XIII)


(Homo sapiens (Human))
BDBM50329770
PNG
(4-{[(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl}...)
Show SMILES COc1ncnc(NCc2ccc(cc2)S(N)(=O)=O)c1[N+]([O-])=O
Show InChI InChI=1S/C12H13N5O5S/c1-22-12-10(17(18)19)11(15-7-16-12)14-6-8-2-4-9(5-3-8)23(13,20)21/h2-5,7H,6H2,1H3,(H2,13,20,21)(H,14,15,16)
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n/an/an/a 240n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 13 by isothermal titration calorimetry assay


Bioorg Med Chem 18: 7413-21 (2010)


Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50329762
PNG
(4-{2-[N-(6-Chloro-5-cyano-2-methylthiopyrimidin-4-...)
Show SMILES CSc1nc(Cl)c(C#N)c(NCCc2ccc(cc2)S(N)(=O)=O)n1
Show InChI InChI=1S/C14H14ClN5O2S2/c1-23-14-19-12(15)11(8-16)13(20-14)18-7-6-9-2-4-10(5-3-9)24(17,21)22/h2-5H,6-7H2,1H3,(H2,17,21,22)(H,18,19,20)
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n/an/an/a 330n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay


Bioorg Med Chem 18: 7413-21 (2010)


Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50329763
PNG
(4-[N-(6-Chloro-5-formyl-2-methylthiopyrimidin-4-yl...)
Show SMILES CSc1nc(Cl)c(C=O)c(Nc2ccc(cc2)S(N)(=O)=O)n1
Show InChI InChI=1S/C12H11ClN4O3S2/c1-21-12-16-10(13)9(6-18)11(17-12)15-7-2-4-8(5-3-7)22(14,19)20/h2-6H,1H3,(H2,14,19,20)(H,15,16,17)
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n/an/an/a 1.00E+3n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay


Bioorg Med Chem 18: 7413-21 (2010)


Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50329764
PNG
(4-({[6-chloro-5-formyl-2-(methylsulfanyl)pyrimidin...)
Show SMILES CSc1nc(Cl)c(C=O)c(NCc2ccc(cc2)S(N)(=O)=O)n1
Show InChI InChI=1S/C13H13ClN4O3S2/c1-22-13-17-11(14)10(7-19)12(18-13)16-6-8-2-4-9(5-3-8)23(15,20)21/h2-5,7H,6H2,1H3,(H2,15,20,21)(H,16,17,18)
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n/an/an/a 7n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay


Bioorg Med Chem 18: 7413-21 (2010)


Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50329765
PNG
(4-{2-[N-(6-Chloro-5-formyl-2-methylthiopyrimidin-4...)
Show SMILES CSc1nc(Cl)c(C=O)c(NCCc2ccc(cc2)S(N)(=O)=O)n1
Show InChI InChI=1S/C14H15ClN4O3S2/c1-23-14-18-12(15)11(8-20)13(19-14)17-7-6-9-2-4-10(5-3-9)24(16,21)22/h2-5,8H,6-7H2,1H3,(H2,16,21,22)(H,17,18,19)
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n/an/an/a 100n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay


Bioorg Med Chem 18: 7413-21 (2010)


Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50329767
PNG
(4-({[6-(benzylamino)-5-nitropyrimidin-4-yl]amino}m...)
Show SMILES NS(=O)(=O)c1ccc(CNc2ncnc(NCc3ccccc3)c2[N+]([O-])=O)cc1
Show InChI InChI=1S/C18H18N6O4S/c19-29(27,28)15-8-6-14(7-9-15)11-21-18-16(24(25)26)17(22-12-23-18)20-10-13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H2,19,27,28)(H2,20,21,22,23)
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n/an/an/a 25n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay


Bioorg Med Chem 18: 7413-21 (2010)


Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50329768
PNG
(4-{2-[N-(6-Benzylamino-5-nitropyrimidin-4-yl)amino...)
Show SMILES NS(=O)(=O)c1ccc(CCNc2ncnc(NCc3ccccc3)c2[N+]([O-])=O)cc1
Show InChI InChI=1S/C19H20N6O4S/c20-30(28,29)16-8-6-14(7-9-16)10-11-21-18-17(25(26)27)19(24-13-23-18)22-12-15-4-2-1-3-5-15/h1-9,13H,10-12H2,(H2,20,28,29)(H2,21,22,23,24)
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n/an/an/a 630n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay


Bioorg Med Chem 18: 7413-21 (2010)


Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50329769
PNG
(4-[N-(6-Benzylamino-5-cyano-2-methylthiopyrimidin-...)
Show SMILES CSc1nc(NCc2ccccc2)c(C#N)c(Nc2ccc(cc2)S(N)(=O)=O)n1
Show InChI InChI=1S/C19H18N6O2S2/c1-28-19-24-17(22-12-13-5-3-2-4-6-13)16(11-20)18(25-19)23-14-7-9-15(10-8-14)29(21,26)27/h2-10H,12H2,1H3,(H2,21,26,27)(H2,22,23,24,25)
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n/an/an/a 1.00E+5n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay


Bioorg Med Chem 18: 7413-21 (2010)


Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50329770
PNG
(4-{[(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl}...)
Show SMILES COc1ncnc(NCc2ccc(cc2)S(N)(=O)=O)c1[N+]([O-])=O
Show InChI InChI=1S/C12H13N5O5S/c1-22-12-10(17(18)19)11(15-7-16-12)14-6-8-2-4-9(5-3-8)23(13,20)21/h2-5,7H,6H2,1H3,(H2,13,20,21)(H,14,15,16)
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n/an/an/a 13n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay


Bioorg Med Chem 18: 7413-21 (2010)


Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50329772
PNG
(4-{[(5-Nitro-6-oxo-1,6-dihydro-4-pyrimidinyl)amino...)
Show SMILES NS(=O)(=O)c1ccc(CNc2nc[nH]c(=O)c2[N+]([O-])=O)cc1
Show InChI InChI=1S/C11H11N5O5S/c12-22(20,21)8-3-1-7(2-4-8)5-13-10-9(16(18)19)11(17)15-6-14-10/h1-4,6H,5H2,(H2,12,20,21)(H2,13,14,15,17)
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n/an/an/a 170n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay


Bioorg Med Chem 18: 7413-21 (2010)


Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50329760
PNG
(4-[N-(6-Chloro-5-cyano-2-methylthiopyrimidin-4-yl)...)
Show SMILES CSc1nc(Cl)c(C#N)c(Nc2ccc(cc2)S(N)(=O)=O)n1
Show InChI InChI=1S/C12H10ClN5O2S2/c1-21-12-17-10(13)9(6-14)11(18-12)16-7-2-4-8(5-3-7)22(15,19)20/h2-5H,1H3,(H2,15,19,20)(H,16,17,18)
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n/an/an/a 2.00E+4n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 1 by isothermal titration calorimetry assay


Bioorg Med Chem 18: 7413-21 (2010)


Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50329763
PNG
(4-[N-(6-Chloro-5-formyl-2-methylthiopyrimidin-4-yl...)
Show SMILES CSc1nc(Cl)c(C=O)c(Nc2ccc(cc2)S(N)(=O)=O)n1
Show InChI InChI=1S/C12H11ClN4O3S2/c1-21-12-16-10(13)9(6-18)11(17-12)15-7-2-4-8(5-3-7)22(14,19)20/h2-6H,1H3,(H2,14,19,20)(H,15,16,17)
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n/an/an/a 2.80E+3n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 1 by isothermal titration calorimetry assay


Bioorg Med Chem 18: 7413-21 (2010)


Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50329764
PNG
(4-({[6-chloro-5-formyl-2-(methylsulfanyl)pyrimidin...)
Show SMILES CSc1nc(Cl)c(C=O)c(NCc2ccc(cc2)S(N)(=O)=O)n1
Show InChI InChI=1S/C13H13ClN4O3S2/c1-22-13-17-11(14)10(7-19)12(18-13)16-6-8-2-4-9(5-3-8)23(15,20)21/h2-5,7H,6H2,1H3,(H2,15,20,21)(H,16,17,18)
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n/an/an/a 83n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 1 by isothermal titration calorimetry assay


Bioorg Med Chem 18: 7413-21 (2010)


Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50329765
PNG
(4-{2-[N-(6-Chloro-5-formyl-2-methylthiopyrimidin-4...)
Show SMILES CSc1nc(Cl)c(C=O)c(NCCc2ccc(cc2)S(N)(=O)=O)n1
Show InChI InChI=1S/C14H15ClN4O3S2/c1-23-14-18-12(15)11(8-20)13(19-14)17-7-6-9-2-4-10(5-3-9)24(16,21)22/h2-5,8H,6-7H2,1H3,(H2,16,21,22)(H,17,18,19)
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n/an/an/a 480n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 1 by isothermal titration calorimetry assay


Bioorg Med Chem 18: 7413-21 (2010)


Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50329770
PNG
(4-{[(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl}...)
Show SMILES COc1ncnc(NCc2ccc(cc2)S(N)(=O)=O)c1[N+]([O-])=O
Show InChI InChI=1S/C12H13N5O5S/c1-22-12-10(17(18)19)11(15-7-16-12)14-6-8-2-4-9(5-3-8)23(13,20)21/h2-5,7H,6H2,1H3,(H2,13,20,21)(H,14,15,16)
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n/an/an/a 110n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 1 by isothermal titration calorimetry assay


Bioorg Med Chem 18: 7413-21 (2010)


Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50329760
PNG
(4-[N-(6-Chloro-5-cyano-2-methylthiopyrimidin-4-yl)...)
Show SMILES CSc1nc(Cl)c(C#N)c(Nc2ccc(cc2)S(N)(=O)=O)n1
Show InChI InChI=1S/C12H10ClN5O2S2/c1-21-12-17-10(13)9(6-14)11(18-12)16-7-2-4-8(5-3-7)22(15,19)20/h2-5H,1H3,(H2,15,19,20)(H,16,17,18)
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n/an/an/a 70n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay


Bioorg Med Chem 18: 7413-21 (2010)


Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50329761
PNG
(4-{[N-(6-Chloro-5-cyano-2-methylthiopyrimidin-4-yl...)
Show SMILES CSc1nc(Cl)c(C#N)c(NCc2ccc(cc2)S(N)(=O)=O)n1
Show InChI InChI=1S/C13H12ClN5O2S2/c1-22-13-18-11(14)10(6-15)12(19-13)17-7-8-2-4-9(5-3-8)23(16,20)21/h2-5H,7H2,1H3,(H2,16,20,21)(H,17,18,19)
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n/an/an/a 170n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay


Bioorg Med Chem 18: 7413-21 (2010)


Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50329762
PNG
(4-{2-[N-(6-Chloro-5-cyano-2-methylthiopyrimidin-4-...)
Show SMILES CSc1nc(Cl)c(C#N)c(NCCc2ccc(cc2)S(N)(=O)=O)n1
Show InChI InChI=1S/C14H14ClN5O2S2/c1-23-14-19-12(15)11(8-16)13(20-14)18-7-6-9-2-4-10(5-3-9)24(17,21)22/h2-5H,6-7H2,1H3,(H2,17,21,22)(H,18,19,20)
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n/an/an/a 420n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay


Bioorg Med Chem 18: 7413-21 (2010)


Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50329763
PNG
(4-[N-(6-Chloro-5-formyl-2-methylthiopyrimidin-4-yl...)
Show SMILES CSc1nc(Cl)c(C=O)c(Nc2ccc(cc2)S(N)(=O)=O)n1
Show InChI InChI=1S/C12H11ClN4O3S2/c1-21-12-16-10(13)9(6-18)11(17-12)15-7-2-4-8(5-3-7)22(14,19)20/h2-6H,1H3,(H2,14,19,20)(H,15,16,17)
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n/an/an/a 170n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay


Bioorg Med Chem 18: 7413-21 (2010)


Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50329764
PNG
(4-({[6-chloro-5-formyl-2-(methylsulfanyl)pyrimidin...)
Show SMILES CSc1nc(Cl)c(C=O)c(NCc2ccc(cc2)S(N)(=O)=O)n1
Show InChI InChI=1S/C13H13ClN4O3S2/c1-22-13-17-11(14)10(7-19)12(18-13)16-6-8-2-4-9(5-3-8)23(15,20)21/h2-5,7H,6H2,1H3,(H2,15,20,21)(H,16,17,18)
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n/an/an/a 24n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay


Bioorg Med Chem 18: 7413-21 (2010)


Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50329765
PNG
(4-{2-[N-(6-Chloro-5-formyl-2-methylthiopyrimidin-4...)
Show SMILES CSc1nc(Cl)c(C=O)c(NCCc2ccc(cc2)S(N)(=O)=O)n1
Show InChI InChI=1S/C14H15ClN4O3S2/c1-23-14-18-12(15)11(8-20)13(19-14)17-7-6-9-2-4-10(5-3-9)24(16,21)22/h2-5,8H,6-7H2,1H3,(H2,16,21,22)(H,17,18,19)
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n/an/an/a 110n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay


Bioorg Med Chem 18: 7413-21 (2010)


Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50329767
PNG
(4-({[6-(benzylamino)-5-nitropyrimidin-4-yl]amino}m...)
Show SMILES NS(=O)(=O)c1ccc(CNc2ncnc(NCc3ccccc3)c2[N+]([O-])=O)cc1
Show InChI InChI=1S/C18H18N6O4S/c19-29(27,28)15-8-6-14(7-9-15)11-21-18-16(24(25)26)17(22-12-23-18)20-10-13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H2,19,27,28)(H2,20,21,22,23)
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n/an/an/a 100n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay


Bioorg Med Chem 18: 7413-21 (2010)


Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50329768
PNG
(4-{2-[N-(6-Benzylamino-5-nitropyrimidin-4-yl)amino...)
Show SMILES NS(=O)(=O)c1ccc(CCNc2ncnc(NCc3ccccc3)c2[N+]([O-])=O)cc1
Show InChI InChI=1S/C19H20N6O4S/c20-30(28,29)16-8-6-14(7-9-16)10-11-21-18-17(25(26)27)19(24-13-23-18)22-12-15-4-2-1-3-5-15/h1-9,13H,10-12H2,(H2,20,28,29)(H2,21,22,23,24)
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n/an/an/a 16n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay


Bioorg Med Chem 18: 7413-21 (2010)


Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50329769
PNG
(4-[N-(6-Benzylamino-5-cyano-2-methylthiopyrimidin-...)
Show SMILES CSc1nc(NCc2ccccc2)c(C#N)c(Nc2ccc(cc2)S(N)(=O)=O)n1
Show InChI InChI=1S/C19H18N6O2S2/c1-28-19-24-17(22-12-13-5-3-2-4-6-13)16(11-20)18(25-19)23-14-7-9-15(10-8-14)29(21,26)27/h2-10H,12H2,1H3,(H2,21,26,27)(H2,22,23,24,25)
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n/an/an/a 1.00E+5n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay


Bioorg Med Chem 18: 7413-21 (2010)


Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50329770
PNG
(4-{[(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl}...)
Show SMILES COc1ncnc(NCc2ccc(cc2)S(N)(=O)=O)c1[N+]([O-])=O
Show InChI InChI=1S/C12H13N5O5S/c1-22-12-10(17(18)19)11(15-7-16-12)14-6-8-2-4-9(5-3-8)23(13,20)21/h2-5,7H,6H2,1H3,(H2,13,20,21)(H,14,15,16)
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n/an/an/a 50n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay


Bioorg Med Chem 18: 7413-21 (2010)


Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50329772
PNG
(4-{[(5-Nitro-6-oxo-1,6-dihydro-4-pyrimidinyl)amino...)
Show SMILES NS(=O)(=O)c1ccc(CNc2nc[nH]c(=O)c2[N+]([O-])=O)cc1
Show InChI InChI=1S/C11H11N5O5S/c12-22(20,21)8-3-1-7(2-4-8)5-13-10-9(16(18)19)11(17)15-6-14-10/h1-4,6H,5H2,(H2,12,20,21)(H2,13,14,15,17)
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n/an/an/a 200n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay


Bioorg Med Chem 18: 7413-21 (2010)


Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50329760
PNG
(4-[N-(6-Chloro-5-cyano-2-methylthiopyrimidin-4-yl)...)
Show SMILES CSc1nc(Cl)c(C#N)c(Nc2ccc(cc2)S(N)(=O)=O)n1
Show InChI InChI=1S/C12H10ClN5O2S2/c1-21-12-17-10(13)9(6-14)11(18-12)16-7-2-4-8(5-3-7)22(15,19)20/h2-5H,1H3,(H2,15,19,20)(H,16,17,18)
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n/an/an/a 220n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 2 by isothermal titration calorimetry assay


Bioorg Med Chem 18: 7413-21 (2010)


Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50329763
PNG
(4-[N-(6-Chloro-5-formyl-2-methylthiopyrimidin-4-yl...)
Show SMILES CSc1nc(Cl)c(C=O)c(Nc2ccc(cc2)S(N)(=O)=O)n1
Show InChI InChI=1S/C12H11ClN4O3S2/c1-21-12-16-10(13)9(6-18)11(17-12)15-7-2-4-8(5-3-7)22(14,19)20/h2-6H,1H3,(H2,14,19,20)(H,15,16,17)
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n/an/an/a 320n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 2 by isothermal titration calorimetry assay


Bioorg Med Chem 18: 7413-21 (2010)


Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50329764
PNG
(4-({[6-chloro-5-formyl-2-(methylsulfanyl)pyrimidin...)
Show SMILES CSc1nc(Cl)c(C=O)c(NCc2ccc(cc2)S(N)(=O)=O)n1
Show InChI InChI=1S/C13H13ClN4O3S2/c1-22-13-17-11(14)10(7-19)12(18-13)16-6-8-2-4-9(5-3-8)23(15,20)21/h2-5,7H,6H2,1H3,(H2,15,20,21)(H,16,17,18)
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n/an/an/a 43n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 2 by isothermal titration calorimetry assay


Bioorg Med Chem 18: 7413-21 (2010)


Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50329765
PNG
(4-{2-[N-(6-Chloro-5-formyl-2-methylthiopyrimidin-4...)
Show SMILES CSc1nc(Cl)c(C=O)c(NCCc2ccc(cc2)S(N)(=O)=O)n1
Show InChI InChI=1S/C14H15ClN4O3S2/c1-23-14-18-12(15)11(8-20)13(19-14)17-7-6-9-2-4-10(5-3-9)24(16,21)22/h2-5,8H,6-7H2,1H3,(H2,16,21,22)(H,17,18,19)
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n/an/an/a 350n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 2 by isothermal titration calorimetry assay


Bioorg Med Chem 18: 7413-21 (2010)


Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50329770
PNG
(4-{[(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl}...)
Show SMILES COc1ncnc(NCc2ccc(cc2)S(N)(=O)=O)c1[N+]([O-])=O
Show InChI InChI=1S/C12H13N5O5S/c1-22-12-10(17(18)19)11(15-7-16-12)14-6-8-2-4-9(5-3-8)23(13,20)21/h2-5,7H,6H2,1H3,(H2,13,20,21)(H,14,15,16)
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n/an/an/a 56n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 2 by isothermal titration calorimetry assay


Bioorg Med Chem 18: 7413-21 (2010)


Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 7


(Homo sapiens (human))
BDBM50329760
PNG
(4-[N-(6-Chloro-5-cyano-2-methylthiopyrimidin-4-yl)...)
Show SMILES CSc1nc(Cl)c(C#N)c(Nc2ccc(cc2)S(N)(=O)=O)n1
Show InChI InChI=1S/C12H10ClN5O2S2/c1-21-12-17-10(13)9(6-14)11(18-12)16-7-2-4-8(5-3-7)22(15,19)20/h2-5H,1H3,(H2,15,19,20)(H,16,17,18)
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n/an/an/a 830n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assay


Bioorg Med Chem 18: 7413-21 (2010)


Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (human))
BDBM50329761
PNG
(4-{[N-(6-Chloro-5-cyano-2-methylthiopyrimidin-4-yl...)
Show SMILES CSc1nc(Cl)c(C#N)c(NCc2ccc(cc2)S(N)(=O)=O)n1
Show InChI InChI=1S/C13H12ClN5O2S2/c1-22-13-18-11(14)10(6-15)12(19-13)17-7-8-2-4-9(5-3-8)23(16,20)21/h2-5H,7H2,1H3,(H2,16,20,21)(H,17,18,19)
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n/an/an/a 100n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assay


Bioorg Med Chem 18: 7413-21 (2010)


Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (human))
BDBM50329762
PNG
(4-{2-[N-(6-Chloro-5-cyano-2-methylthiopyrimidin-4-...)
Show SMILES CSc1nc(Cl)c(C#N)c(NCCc2ccc(cc2)S(N)(=O)=O)n1
Show InChI InChI=1S/C14H14ClN5O2S2/c1-23-14-19-12(15)11(8-16)13(20-14)18-7-6-9-2-4-10(5-3-9)24(17,21)22/h2-5H,6-7H2,1H3,(H2,17,21,22)(H,18,19,20)
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n/an/an/a 100n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assay


Bioorg Med Chem 18: 7413-21 (2010)


Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (human))
BDBM50329763
PNG
(4-[N-(6-Chloro-5-formyl-2-methylthiopyrimidin-4-yl...)
Show SMILES CSc1nc(Cl)c(C=O)c(Nc2ccc(cc2)S(N)(=O)=O)n1
Show InChI InChI=1S/C12H11ClN4O3S2/c1-21-12-16-10(13)9(6-18)11(17-12)15-7-2-4-8(5-3-7)22(14,19)20/h2-6H,1H3,(H2,14,19,20)(H,15,16,17)
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n/an/an/a 4.00E+3n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assay


Bioorg Med Chem 18: 7413-21 (2010)


Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (human))
BDBM50329764
PNG
(4-({[6-chloro-5-formyl-2-(methylsulfanyl)pyrimidin...)
Show SMILES CSc1nc(Cl)c(C=O)c(NCc2ccc(cc2)S(N)(=O)=O)n1
Show InChI InChI=1S/C13H13ClN4O3S2/c1-22-13-17-11(14)10(7-19)12(18-13)16-6-8-2-4-9(5-3-8)23(15,20)21/h2-5,7H,6H2,1H3,(H2,15,20,21)(H,16,17,18)
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n/an/an/a 100n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assay


Bioorg Med Chem 18: 7413-21 (2010)


Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (human))
BDBM50329765
PNG
(4-{2-[N-(6-Chloro-5-formyl-2-methylthiopyrimidin-4...)
Show SMILES CSc1nc(Cl)c(C=O)c(NCCc2ccc(cc2)S(N)(=O)=O)n1
Show InChI InChI=1S/C14H15ClN4O3S2/c1-23-14-18-12(15)11(8-20)13(19-14)17-7-6-9-2-4-10(5-3-9)24(16,21)22/h2-5,8H,6-7H2,1H3,(H2,16,21,22)(H,17,18,19)
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n/an/an/a 1.00E+3n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assay


Bioorg Med Chem 18: 7413-21 (2010)


Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (human))
BDBM50329767
PNG
(4-({[6-(benzylamino)-5-nitropyrimidin-4-yl]amino}m...)
Show SMILES NS(=O)(=O)c1ccc(CNc2ncnc(NCc3ccccc3)c2[N+]([O-])=O)cc1
Show InChI InChI=1S/C18H18N6O4S/c19-29(27,28)15-8-6-14(7-9-15)11-21-18-16(24(25)26)17(22-12-23-18)20-10-13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H2,19,27,28)(H2,20,21,22,23)
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n/an/an/a 4.20E+3n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assay


Bioorg Med Chem 18: 7413-21 (2010)


Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (human))
BDBM50329768
PNG
(4-{2-[N-(6-Benzylamino-5-nitropyrimidin-4-yl)amino...)
Show SMILES NS(=O)(=O)c1ccc(CCNc2ncnc(NCc3ccccc3)c2[N+]([O-])=O)cc1
Show InChI InChI=1S/C19H20N6O4S/c20-30(28,29)16-8-6-14(7-9-16)10-11-21-18-17(25(26)27)19(24-13-23-18)22-12-15-4-2-1-3-5-15/h1-9,13H,10-12H2,(H2,20,28,29)(H2,21,22,23,24)
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n/an/an/a 1.40E+3n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assay


Bioorg Med Chem 18: 7413-21 (2010)


Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (human))
BDBM50329769
PNG
(4-[N-(6-Benzylamino-5-cyano-2-methylthiopyrimidin-...)
Show SMILES CSc1nc(NCc2ccccc2)c(C#N)c(Nc2ccc(cc2)S(N)(=O)=O)n1
Show InChI InChI=1S/C19H18N6O2S2/c1-28-19-24-17(22-12-13-5-3-2-4-6-13)16(11-20)18(25-19)23-14-7-9-15(10-8-14)29(21,26)27/h2-10H,12H2,1H3,(H2,21,26,27)(H2,22,23,24,25)
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n/an/an/a 3.30E+6n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assay


Bioorg Med Chem 18: 7413-21 (2010)


Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (human))
BDBM50329770
PNG
(4-{[(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl}...)
Show SMILES COc1ncnc(NCc2ccc(cc2)S(N)(=O)=O)c1[N+]([O-])=O
Show InChI InChI=1S/C12H13N5O5S/c1-22-12-10(17(18)19)11(15-7-16-12)14-6-8-2-4-9(5-3-8)23(13,20)21/h2-5,7H,6H2,1H3,(H2,13,20,21)(H,14,15,16)
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n/an/an/a 830n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assay


Bioorg Med Chem 18: 7413-21 (2010)


Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (human))
BDBM50329772
PNG
(4-{[(5-Nitro-6-oxo-1,6-dihydro-4-pyrimidinyl)amino...)
Show SMILES NS(=O)(=O)c1ccc(CNc2nc[nH]c(=O)c2[N+]([O-])=O)cc1
Show InChI InChI=1S/C11H11N5O5S/c12-22(20,21)8-3-1-7(2-4-8)5-13-10-9(16(18)19)11(17)15-6-14-10/h1-4,6H,5H2,(H2,12,20,21)(H2,13,14,15,17)
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n/an/an/a 250n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assay


Bioorg Med Chem 18: 7413-21 (2010)


Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (human))
BDBM50329760
PNG
(4-[N-(6-Chloro-5-cyano-2-methylthiopyrimidin-4-yl)...)
Show SMILES CSc1nc(Cl)c(C#N)c(Nc2ccc(cc2)S(N)(=O)=O)n1
Show InChI InChI=1S/C12H10ClN5O2S2/c1-21-12-17-10(13)9(6-14)11(18-12)16-7-2-4-8(5-3-7)22(15,19)20/h2-5H,1H3,(H2,15,19,20)(H,16,17,18)
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n/an/an/a 1.70E+3n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 7 by isothermal titration calorimetry assay


Bioorg Med Chem 18: 7413-21 (2010)


Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (human))
BDBM50329764
PNG
(4-({[6-chloro-5-formyl-2-(methylsulfanyl)pyrimidin...)
Show SMILES CSc1nc(Cl)c(C=O)c(NCc2ccc(cc2)S(N)(=O)=O)n1
Show InChI InChI=1S/C13H13ClN4O3S2/c1-22-13-17-11(14)10(7-19)12(18-13)16-6-8-2-4-9(5-3-8)23(15,20)21/h2-5,7H,6H2,1H3,(H2,15,20,21)(H,16,17,18)
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n/an/an/a 100n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 7 by isothermal titration calorimetry assay


Bioorg Med Chem 18: 7413-21 (2010)


Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (human))
BDBM50329765
PNG
(4-{2-[N-(6-Chloro-5-formyl-2-methylthiopyrimidin-4...)
Show SMILES CSc1nc(Cl)c(C=O)c(NCCc2ccc(cc2)S(N)(=O)=O)n1
Show InChI InChI=1S/C14H15ClN4O3S2/c1-23-14-18-12(15)11(8-20)13(19-14)17-7-6-9-2-4-10(5-3-9)24(16,21)22/h2-5,8H,6-7H2,1H3,(H2,16,21,22)(H,17,18,19)
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n/an/an/a 770n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 7 by isothermal titration calorimetry assay


Bioorg Med Chem 18: 7413-21 (2010)


Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (human))
BDBM50329770
PNG
(4-{[(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl}...)
Show SMILES COc1ncnc(NCc2ccc(cc2)S(N)(=O)=O)c1[N+]([O-])=O
Show InChI InChI=1S/C12H13N5O5S/c1-22-12-10(17(18)19)11(15-7-16-12)14-6-8-2-4-9(5-3-8)23(13,20)21/h2-5,7H,6H2,1H3,(H2,13,20,21)(H,14,15,16)
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n/an/an/a 830n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 7 by isothermal titration calorimetry assay


Bioorg Med Chem 18: 7413-21 (2010)


Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734
More data for this
Ligand-Target Pair
Carbonic anhydrase 13 (CA XIII)


(Homo sapiens (Human))
BDBM50329760
PNG
(4-[N-(6-Chloro-5-cyano-2-methylthiopyrimidin-4-yl)...)
Show SMILES CSc1nc(Cl)c(C#N)c(Nc2ccc(cc2)S(N)(=O)=O)n1
Show InChI InChI=1S/C12H10ClN5O2S2/c1-21-12-17-10(13)9(6-14)11(18-12)16-7-2-4-8(5-3-7)22(15,19)20/h2-5H,1H3,(H2,15,19,20)(H,16,17,18)
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n/an/an/a 91n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift assay


Bioorg Med Chem 18: 7413-21 (2010)


Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734
More data for this
Ligand-Target Pair
Carbonic anhydrase 13 (CA XIII)


(Homo sapiens (Human))
BDBM50329761
PNG
(4-{[N-(6-Chloro-5-cyano-2-methylthiopyrimidin-4-yl...)
Show SMILES CSc1nc(Cl)c(C#N)c(NCc2ccc(cc2)S(N)(=O)=O)n1
Show InChI InChI=1S/C13H12ClN5O2S2/c1-22-13-18-11(14)10(6-15)12(19-13)17-7-8-2-4-9(5-3-8)23(16,20)21/h2-5H,7H2,1H3,(H2,16,20,21)(H,17,18,19)
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n/an/an/a 140n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift assay


Bioorg Med Chem 18: 7413-21 (2010)


Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734
More data for this
Ligand-Target Pair
Carbonic anhydrase 13 (CA XIII)


(Homo sapiens (Human))
BDBM50329762
PNG
(4-{2-[N-(6-Chloro-5-cyano-2-methylthiopyrimidin-4-...)
Show SMILES CSc1nc(Cl)c(C#N)c(NCCc2ccc(cc2)S(N)(=O)=O)n1
Show InChI InChI=1S/C14H14ClN5O2S2/c1-23-14-19-12(15)11(8-16)13(20-14)18-7-6-9-2-4-10(5-3-9)24(17,21)22/h2-5H,6-7H2,1H3,(H2,17,21,22)(H,18,19,20)
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n/an/an/a 100n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift assay


Bioorg Med Chem 18: 7413-21 (2010)


Article DOI: 10.1016/j.bmc.2010.09.011
BindingDB Entry DOI: 10.7270/Q2TB1734
More data for this
Ligand-Target Pair
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