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10 molecules are shown

Wt: 395.4
BDBM50320031
Wt: 423.4
BDBM50320033
Wt: 383.8
BDBM50329762
Wt: 386.8
BDBM50329765
Wt: 400.4
BDBM50329766
Wt: 414.4
BDBM50329767
Wt: 428.4
BDBM50329768
Wt: 339.3
BDBM50329770
Wt: 353.3
BDBM50329771
Wt: 325.3
BDBM50329772

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 50 hits for monomerid = 50320031,50320033,50329762,50329765,50329766,50329767,50329768,50329770,50329771,50329772   
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 9


(Homo sapiens (human))
BDBM50320031
PNG
(4-{3-[2-(4-sulfamoyl-phenyl)-ethyl-carbamoyl]propy...)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)CCCNc2ccn(O)c(=O)n2)cc1
Show InChI InChI=1S/C16H21N5O5S/c17-27(25,26)13-5-3-12(4-6-13)7-10-19-15(22)2-1-9-18-14-8-11-21(24)16(23)20-14/h3-6,8,11,24H,1-2,7,9-10H2,(H,19,22)(H2,17,25,26)(H,18,20,23)
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3.5n/an/an/an/an/an/an/an/a



LNEG

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9


Bioorg Med Chem Lett 20: 3623-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.109
BindingDB Entry DOI: 10.7270/Q2J38TJR
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50320033
PNG
(4-{5-[2-(4-sulfamoyl-phenyl)-ethyl-carbamoyl]penty...)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)CCCCCNc2ccn(O)c(=O)n2)cc1
Show InChI InChI=1S/C18H25N5O5S/c19-29(27,28)15-7-5-14(6-8-15)9-12-21-17(24)4-2-1-3-11-20-16-10-13-23(26)18(25)22-16/h5-8,10,13,26H,1-4,9,11-12H2,(H,21,24)(H2,19,27,28)(H,20,22,25)
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4.10n/an/an/an/an/an/an/an/a



LNEG

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9


Bioorg Med Chem Lett 20: 3623-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.109
BindingDB Entry DOI: 10.7270/Q2J38TJR
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50320033
PNG
(4-{5-[2-(4-sulfamoyl-phenyl)-ethyl-carbamoyl]penty...)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)CCCCCNc2ccn(O)c(=O)n2)cc1
Show InChI InChI=1S/C18H25N5O5S/c19-29(27,28)15-7-5-14(6-8-15)9-12-21-17(24)4-2-1-3-11-20-16-10-13-23(26)18(25)22-16/h5-8,10,13,26H,1-4,9,11-12H2,(H,21,24)(H2,19,27,28)(H,20,22,25)
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22n/an/an/an/an/an/an/an/a



LNEG

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1


Bioorg Med Chem Lett 20: 3623-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.109
BindingDB Entry DOI: 10.7270/Q2J38TJR
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50320031
PNG
(4-{3-[2-(4-sulfamoyl-phenyl)-ethyl-carbamoyl]propy...)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)CCCNc2ccn(O)c(=O)n2)cc1
Show InChI InChI=1S/C16H21N5O5S/c17-27(25,26)13-5-3-12(4-6-13)7-10-19-15(22)2-1-9-18-14-8-11-21(24)16(23)20-14/h3-6,8,11,24H,1-2,7,9-10H2,(H,19,22)(H2,17,25,26)(H,18,20,23)
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22n/an/an/an/an/an/an/an/a



LNEG

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1


Bioorg Med Chem Lett 20: 3623-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.109
BindingDB Entry DOI: 10.7270/Q2J38TJR
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50320033
PNG
(4-{5-[2-(4-sulfamoyl-phenyl)-ethyl-carbamoyl]penty...)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)CCCCCNc2ccn(O)c(=O)n2)cc1
Show InChI InChI=1S/C18H25N5O5S/c19-29(27,28)15-7-5-14(6-8-15)9-12-21-17(24)4-2-1-3-11-20-16-10-13-23(26)18(25)22-16/h5-8,10,13,26H,1-4,9,11-12H2,(H,21,24)(H2,19,27,28)(H,20,22,25)
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25n/an/an/an/an/an/an/an/a



LNEG

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2


Bioorg Med Chem Lett 20: 3623-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.109
BindingDB Entry DOI: 10.7270/Q2J38TJR
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50320031
PNG
(4-{3-[2-(4-sulfamoyl-phenyl)-ethyl-carbamoyl]propy...)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)CCCNc2ccn(O)c(=O)n2)cc1
Show InChI InChI=1S/C16H21N5O5S/c17-27(25,26)13-5-3-12(4-6-13)7-10-19-15(22)2-1-9-18-14-8-11-21(24)16(23)20-14/h3-6,8,11,24H,1-2,7,9-10H2,(H,19,22)(H2,17,25,26)(H,18,20,23)
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28n/an/an/an/an/an/an/an/a



LNEG

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2


Bioorg Med Chem Lett 20: 3623-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.109
BindingDB Entry DOI: 10.7270/Q2J38TJR
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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))
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


(Homo sapiens (human))
BDBM50329771
PNG
(4-{2-[(6-methoxy-5-nitropyrimidin-4-yl)amino]ethyl...)
Show SMILES COc1ncnc(NCCc2ccc(cc2)S(N)(=O)=O)c1[N+]([O-])=O
Show InChI InChI=1S/C13H15N5O5S/c1-23-13-11(18(19)20)12(16-8-17-13)15-7-6-9-2-4-10(5-3-9)24(14,21)22/h2-5,8H,6-7H2,1H3,(H2,14,21,22)(H,15,16,17)
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n/an/an/a 280n/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))
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))
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))
BDBM50329766
PNG
(4-[N-(6-Benzylamino-5-nitro-4-yl)amino]benzenesulf...)
Show SMILES NS(=O)(=O)c1ccc(Nc2ncnc(NCc3ccccc3)c2[N+]([O-])=O)cc1
Show InChI InChI=1S/C17H16N6O4S/c18-28(26,27)14-8-6-13(7-9-14)22-17-15(23(24)25)16(20-11-21-17)19-10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H2,18,26,27)(H2,19,20,21,22)
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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))
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))
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))
BDBM50329771
PNG
(4-{2-[(6-methoxy-5-nitropyrimidin-4-yl)amino]ethyl...)
Show SMILES COc1ncnc(NCCc2ccc(cc2)S(N)(=O)=O)c1[N+]([O-])=O
Show InChI InChI=1S/C13H15N5O5S/c1-23-13-11(18(19)20)12(16-8-17-13)15-7-6-9-2-4-10(5-3-9)24(14,21)22/h2-5,8H,6-7H2,1H3,(H2,14,21,22)(H,15,16,17)
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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 (crystal)
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))
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 2


(Homo sapiens (human))
BDBM50329771
PNG
(4-{2-[(6-methoxy-5-nitropyrimidin-4-yl)amino]ethyl...)
Show SMILES COc1ncnc(NCCc2ccc(cc2)S(N)(=O)=O)c1[N+]([O-])=O
Show InChI InChI=1S/C13H15N5O5S/c1-23-13-11(18(19)20)12(16-8-17-13)15-7-6-9-2-4-10(5-3-9)24(14,21)22/h2-5,8H,6-7H2,1H3,(H2,14,21,22)(H,15,16,17)
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n/an/an/a 150n/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 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))
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))
BDBM50329766
PNG
(4-[N-(6-Benzylamino-5-nitro-4-yl)amino]benzenesulf...)
Show SMILES NS(=O)(=O)c1ccc(Nc2ncnc(NCc3ccccc3)c2[N+]([O-])=O)cc1
Show InChI InChI=1S/C17H16N6O4S/c18-28(26,27)14-8-6-13(7-9-14)22-17-15(23(24)25)16(20-11-21-17)19-10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H2,18,26,27)(H2,19,20,21,22)
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n/an/an/a 1.00E+4n/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))
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))
BDBM50329771
PNG
(4-{2-[(6-methoxy-5-nitropyrimidin-4-yl)amino]ethyl...)
Show SMILES COc1ncnc(NCCc2ccc(cc2)S(N)(=O)=O)c1[N+]([O-])=O
Show InChI InChI=1S/C13H15N5O5S/c1-23-13-11(18(19)20)12(16-8-17-13)15-7-6-9-2-4-10(5-3-9)24(14,21)22/h2-5,8H,6-7H2,1H3,(H2,14,21,22)(H,15,16,17)
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n/an/an/a 130n/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))
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 7


(Homo sapiens (human))
BDBM50329771
PNG
(4-{2-[(6-methoxy-5-nitropyrimidin-4-yl)amino]ethyl...)
Show SMILES COc1ncnc(NCCc2ccc(cc2)S(N)(=O)=O)c1[N+]([O-])=O
Show InChI InChI=1S/C13H15N5O5S/c1-23-13-11(18(19)20)12(16-8-17-13)15-7-6-9-2-4-10(5-3-9)24(14,21)22/h2-5,8H,6-7H2,1H3,(H2,14,21,22)(H,15,16,17)
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n/an/an/a 440n/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))
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
Carbonic anhydrase 13 (CA XIII)


(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 33n/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))
BDBM50329766
PNG
(4-[N-(6-Benzylamino-5-nitro-4-yl)amino]benzenesulf...)
Show SMILES NS(=O)(=O)c1ccc(Nc2ncnc(NCc3ccccc3)c2[N+]([O-])=O)cc1
Show InChI InChI=1S/C17H16N6O4S/c18-28(26,27)14-8-6-13(7-9-14)22-17-15(23(24)25)16(20-11-21-17)19-10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H2,18,26,27)(H2,19,20,21,22)
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n/an/an/a 500n/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))
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 330n/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))
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 500n/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))
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 67n/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))
BDBM50329771
PNG
(4-{2-[(6-methoxy-5-nitropyrimidin-4-yl)amino]ethyl...)
Show SMILES COc1ncnc(NCCc2ccc(cc2)S(N)(=O)=O)c1[N+]([O-])=O
Show InChI InChI=1S/C13H15N5O5S/c1-23-13-11(18(19)20)12(16-8-17-13)15-7-6-9-2-4-10(5-3-9)24(14,21)22/h2-5,8H,6-7H2,1H3,(H2,14,21,22)(H,15,16,17)
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n/an/an/a 130n/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))
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 20n/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))
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 189n/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 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 13 (CA XIII)


(Homo sapiens (Human))
BDBM50329771
PNG
(4-{2-[(6-methoxy-5-nitropyrimidin-4-yl)amino]ethyl...)
Show SMILES COc1ncnc(NCCc2ccc(cc2)S(N)(=O)=O)c1[N+]([O-])=O
Show InChI InChI=1S/C13H15N5O5S/c1-23-13-11(18(19)20)12(16-8-17-13)15-7-6-9-2-4-10(5-3-9)24(14,21)22/h2-5,8H,6-7H2,1H3,(H2,14,21,22)(H,15,16,17)
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n/an/an/a 230n/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))
BDBM50329771
PNG
(4-{2-[(6-methoxy-5-nitropyrimidin-4-yl)amino]ethyl...)
Show SMILES COc1ncnc(NCCc2ccc(cc2)S(N)(=O)=O)c1[N+]([O-])=O
Show InChI InChI=1S/C13H15N5O5S/c1-23-13-11(18(19)20)12(16-8-17-13)15-7-6-9-2-4-10(5-3-9)24(14,21)22/h2-5,8H,6-7H2,1H3,(H2,14,21,22)(H,15,16,17)
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n/an/an/a 67n/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))
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))
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))
BDBM50329766
PNG
(4-[N-(6-Benzylamino-5-nitro-4-yl)amino]benzenesulf...)
Show SMILES NS(=O)(=O)c1ccc(Nc2ncnc(NCc3ccccc3)c2[N+]([O-])=O)cc1
Show InChI InChI=1S/C17H16N6O4S/c18-28(26,27)14-8-6-13(7-9-14)22-17-15(23(24)25)16(20-11-21-17)19-10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H2,18,26,27)(H2,19,20,21,22)
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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 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))
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))
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