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Compile Data Set for Download or QSAR

Found 39508 hits Enz. Inhib. hit(s) with Target = 'Carbonic anhydrase'   
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 V


(Homo sapiens (Human))
BDBM50329832
PNG
(5-(1H-Benzimidazol-1-ylacetyl)-2-chlorobenzenesulf...)
Show SMILES NS(=O)(=O)c1cc(ccc1Cl)C(=O)Cn1cnc2ccccc12
Show InChI InChI=1S/C15H12ClN3O3S/c16-11-6-5-10(7-15(11)23(17,21)22)14(20)8-19-9-18-12-3-1-2-4-13(12)19/h1-7,9H,8H2,(H2,17,21,22)
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n/an/an/a 0.00300n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human full length N-terminal His6-tagged mitochondrial carbonic anhydrase 5A expressed in Escherichia coli BL21 (DE3)...


Bioorg Med Chem 26: 675-687 (2018)

More data for this
Ligand-Target Pair
Carbonic Anhydrase XIV


(Homo sapiens (Human))
BDBM50449837
PNG
(CHEMBL4176862)
Show SMILES NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(NCc2ccccc2)cc1Cl
Show InChI InChI=1S/C21H20ClN3O3S/c22-18-12-19(24-13-15-7-3-1-4-8-15)17(11-20(18)29(23,27)28)21(26)25-14-16-9-5-2-6-10-16/h1-12,24H,13-14H2,(H,25,26)(H2,23,27,28)
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n/an/an/a 0.00400n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase 14 (20 to 280 residues) expressed in Escherichia coli Rosetta2 (DE3) ...


Eur J Med Chem 156: 61-78 (2018)

More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50449837
PNG
(CHEMBL4176862)
Show SMILES NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(NCc2ccccc2)cc1Cl
Show InChI InChI=1S/C21H20ClN3O3S/c22-18-12-19(24-13-15-7-3-1-4-8-15)17(11-20(18)29(23,27)28)21(26)25-14-16-9-5-2-6-10-16/h1-12,24H,13-14H2,(H,25,26)(H2,23,27,28)
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n/an/an/a 0.00400n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human carbonic anhydrase 9 (38 to 414 residues) expressed in 293-F cells assessed as intrinsic Kd in presence of ANS ...


Eur J Med Chem 156: 61-78 (2018)

More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50449832
PNG
(CHEMBL4165543)
Show SMILES NS(=O)(=O)c1cc(C(=O)NCCCO)c(NC2CCCCC2)cc1Cl
Show InChI InChI=1S/C16H24ClN3O4S/c17-13-10-14(20-11-5-2-1-3-6-11)12(9-15(13)25(18,23)24)16(22)19-7-4-8-21/h9-11,20-21H,1-8H2,(H,19,22)(H2,18,23,24)
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n/an/an/a 0.00400n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human carbonic anhydrase 9 (38 to 414 residues) expressed in 293-F cells assessed as intrinsic Kd in presence of ANS ...


Eur J Med Chem 156: 61-78 (2018)

More data for this
Ligand-Target Pair
Carbonic Anhydrase XIV


(Homo sapiens (Human))
BDBM50449815
PNG
(CHEMBL4168966)
Show SMILES NS(=O)(=O)c1cc(C(=O)NCCO)c(NCc2ccccc2)cc1Cl
Show InChI InChI=1S/C16H18ClN3O4S/c17-13-9-14(20-10-11-4-2-1-3-5-11)12(16(22)19-6-7-21)8-15(13)25(18,23)24/h1-5,8-9,20-21H,6-7,10H2,(H,19,22)(H2,18,23,24)
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n/an/an/a 0.00500n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase 14 (20 to 280 residues) expressed in Escherichia coli Rosetta2 (DE3) ...


Eur J Med Chem 156: 61-78 (2018)

More data for this
Ligand-Target Pair
Carbonic Anhydrase XIV


(Homo sapiens (Human))
BDBM50454312
PNG
(CHEMBL4205449)
Show SMILES NS(=O)(=O)c1cc(C(=O)Nn2cnc3ccccc23)c(SC2CCCCC2)cc1Cl
Show InChI InChI=1S/C20H21ClN4O3S2/c21-15-11-18(29-13-6-2-1-3-7-13)14(10-19(15)30(22,27)28)20(26)24-25-12-23-16-8-4-5-9-17(16)25/h4-5,8-13H,1-3,6-7H2,(H,24,26)(H2,22,27,28)
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n/an/an/a 0.00500n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 14 (20 to 280 residues) expressed in Escherichia coli BL21 (DE3) asse...


Bioorg Med Chem 26: 675-687 (2018)

More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50449817
PNG
(CHEMBL4159066)
Show SMILES CCCCNC(=O)c1cc(c(Cl)cc1NC1CCCCCCC1)S(N)(=O)=O
Show InChI InChI=1S/C19H30ClN3O3S/c1-2-3-11-22-19(24)15-12-18(27(21,25)26)16(20)13-17(15)23-14-9-7-5-4-6-8-10-14/h12-14,23H,2-11H2,1H3,(H,22,24)(H2,21,25,26)
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n/an/an/a 0.00570n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human carbonic anhydrase 9 (38 to 414 residues) expressed in 293-F cells assessed as intrinsic Kd in presence of ANS ...


Eur J Med Chem 156: 61-78 (2018)

More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50449813
PNG
(CHEMBL4170792)
Show SMILES NS(=O)(=O)c1cc(C(=O)NCCCO)c(NCc2ccccc2)cc1Cl
Show InChI InChI=1S/C17H20ClN3O4S/c18-14-10-15(21-11-12-5-2-1-3-6-12)13(9-16(14)26(19,24)25)17(23)20-7-4-8-22/h1-3,5-6,9-10,21-22H,4,7-8,11H2,(H,20,23)(H2,19,24,25)
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n/an/an/a 0.00600n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed in Escherichia coli assessed as intrinsic Kd in presence of ANS by f...


Eur J Med Chem 156: 61-78 (2018)

More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50449813
PNG
(CHEMBL4170792)
Show SMILES NS(=O)(=O)c1cc(C(=O)NCCCO)c(NCc2ccccc2)cc1Cl
Show InChI InChI=1S/C17H20ClN3O4S/c18-14-10-15(21-11-12-5-2-1-3-6-12)13(9-16(14)26(19,24)25)17(23)20-7-4-8-22/h1-3,5-6,9-10,21-22H,4,7-8,11H2,(H,20,23)(H2,19,24,25)
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n/an/an/a 0.00600n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human carbonic anhydrase 9 (38 to 414 residues) expressed in 293-F cells assessed as intrinsic Kd in presence of ANS ...


Eur J Med Chem 156: 61-78 (2018)

More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50163868
PNG
(CHEMBL3798303 | carbonic anhydrase (CA) inhibitors...)
Show SMILES CCCS(=O)(=O)c1c(F)c(F)c(c(F)c1NC1CCCCCCC1)S(N)(=O)=O
Show InChI InChI=1S/C17H25F3N2O4S2/c1-2-10-27(23,24)17-13(19)12(18)16(28(21,25)26)14(20)15(17)22-11-8-6-4-3-5-7-9-11/h11,22H,2-10H2,1H3,(H2,21,25,26)
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n/an/an/a 0.00670n/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA9 catalytic domain by fluorescence-based thermal shift assay


J Med Chem 59: 2083-93 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01723
BindingDB Entry DOI: 10.7270/Q2571DWK
More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50449815
PNG
(CHEMBL4168966)
Show SMILES NS(=O)(=O)c1cc(C(=O)NCCO)c(NCc2ccccc2)cc1Cl
Show InChI InChI=1S/C16H18ClN3O4S/c17-13-9-14(20-10-11-4-2-1-3-5-11)12(16(22)19-6-7-21)8-15(13)25(18,23)24/h1-5,8-9,20-21H,6-7,10H2,(H,19,22)(H2,18,23,24)
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n/an/an/a 0.00700n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human carbonic anhydrase 9 (38 to 414 residues) expressed in 293-F cells assessed as intrinsic Kd in presence of ANS ...


Eur J Med Chem 156: 61-78 (2018)

More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50449814
PNG
(CHEMBL4163518)
Show SMILES CCCCNC(=O)c1cc(c(Cl)cc1NCc1ccccc1)S(N)(=O)=O
Show InChI InChI=1S/C18H22ClN3O3S/c1-2-3-9-21-18(23)14-10-17(26(20,24)25)15(19)11-16(14)22-12-13-7-5-4-6-8-13/h4-8,10-11,22H,2-3,9,12H2,1H3,(H,21,23)(H2,20,24,25)
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n/an/an/a 0.00700n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human carbonic anhydrase 9 (38 to 414 residues) expressed in 293-F cells assessed as intrinsic Kd in presence of ANS ...


Eur J Med Chem 156: 61-78 (2018)

More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50449835
PNG
(CHEMBL4170371)
Show SMILES COCCNC(=O)c1cc(c(Cl)cc1NCc1ccccc1)S(N)(=O)=O
Show InChI InChI=1S/C17H20ClN3O4S/c1-25-8-7-20-17(22)13-9-16(26(19,23)24)14(18)10-15(13)21-11-12-5-3-2-4-6-12/h2-6,9-10,21H,7-8,11H2,1H3,(H,20,22)(H2,19,23,24)
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n/an/an/a 0.00800n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human carbonic anhydrase 9 (38 to 414 residues) expressed in 293-F cells assessed as intrinsic Kd in presence of ANS ...


Eur J Med Chem 156: 61-78 (2018)

More data for this
Ligand-Target Pair
Carbonic anhydrase V


(Homo sapiens (Human))
BDBM50454310
PNG
(CHEMBL4205044)
Show SMILES Cc1cc2ncn(CC(=O)c3ccc(Cl)c(c3)S(N)(=O)=O)c2cc1C
Show InChI InChI=1S/C17H16ClN3O3S/c1-10-5-14-15(6-11(10)2)21(9-20-14)8-16(22)12-3-4-13(18)17(7-12)25(19,23)24/h3-7,9H,8H2,1-2H3,(H2,19,23,24)
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n/an/an/a 0.00800n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human full length N-terminal His6-tagged mitochondrial carbonic anhydrase 5A expressed in Escherichia coli BL21 (DE3)...


Bioorg Med Chem 26: 675-687 (2018)

More data for this
Ligand-Target Pair
Carbonic Anhydrase XIV


(Homo sapiens (Human))
BDBM50449817
PNG
(CHEMBL4159066)
Show SMILES CCCCNC(=O)c1cc(c(Cl)cc1NC1CCCCCCC1)S(N)(=O)=O
Show InChI InChI=1S/C19H30ClN3O3S/c1-2-3-11-22-19(24)15-12-18(27(21,25)26)16(20)13-17(15)23-14-9-7-5-4-6-8-10-14/h12-14,23H,2-11H2,1H3,(H,22,24)(H2,21,25,26)
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n/an/an/a 0.00940n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase 14 (20 to 280 residues) expressed in Escherichia coli Rosetta2 (DE3) ...


Eur J Med Chem 156: 61-78 (2018)

More data for this
Ligand-Target Pair
Carbonic Anhydrase XIV


(Homo sapiens (Human))
BDBM50449835
PNG
(CHEMBL4170371)
Show SMILES COCCNC(=O)c1cc(c(Cl)cc1NCc1ccccc1)S(N)(=O)=O
Show InChI InChI=1S/C17H20ClN3O4S/c1-25-8-7-20-17(22)13-9-16(26(19,23)24)14(18)10-15(13)21-11-12-5-3-2-4-6-12/h2-6,9-10,21H,7-8,11H2,1H3,(H,20,22)(H2,19,23,24)
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n/an/an/a 0.0100n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase 14 (20 to 280 residues) expressed in Escherichia coli Rosetta2 (DE3) ...


Eur J Med Chem 156: 61-78 (2018)

More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50449828
PNG
(CHEMBL4174214)
Show SMILES CCCCNC(=O)c1cc(c(Cl)cc1NC1CCCCC1)S(N)(=O)=O
Show InChI InChI=1S/C17H26ClN3O3S/c1-2-3-9-20-17(22)13-10-16(25(19,23)24)14(18)11-15(13)21-12-7-5-4-6-8-12/h10-12,21H,2-9H2,1H3,(H,20,22)(H2,19,23,24)
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n/an/an/a 0.0110n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human carbonic anhydrase 9 (38 to 414 residues) expressed in 293-F cells assessed as intrinsic Kd in presence of ANS ...


Eur J Med Chem 156: 61-78 (2018)

More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50449837
PNG
(CHEMBL4176862)
Show SMILES NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(NCc2ccccc2)cc1Cl
Show InChI InChI=1S/C21H20ClN3O3S/c22-18-12-19(24-13-15-7-3-1-4-8-15)17(11-20(18)29(23,27)28)21(26)25-14-16-9-5-2-6-10-16/h1-12,24H,13-14H2,(H,25,26)(H2,23,27,28)
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n/an/an/a 0.0110n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed in Escherichia coli assessed as intrinsic Kd in presence of ANS by f...


Eur J Med Chem 156: 61-78 (2018)

More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50449812
PNG
(CHEMBL4176828)
Show SMILES NS(=O)(=O)c1cc(C(=O)NCCO)c(NC2CCCCC2)cc1Cl
Show InChI InChI=1S/C15H22ClN3O4S/c16-12-9-13(19-10-4-2-1-3-5-10)11(15(21)18-6-7-20)8-14(12)24(17,22)23/h8-10,19-20H,1-7H2,(H,18,21)(H2,17,22,23)
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n/an/an/a 0.0110n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human carbonic anhydrase 9 (38 to 414 residues) expressed in 293-F cells assessed as intrinsic Kd in presence of ANS ...


Eur J Med Chem 156: 61-78 (2018)

More data for this
Ligand-Target Pair
Carbonic Anhydrase XIV


(Homo sapiens (Human))
BDBM50449813
PNG
(CHEMBL4170792)
Show SMILES NS(=O)(=O)c1cc(C(=O)NCCCO)c(NCc2ccccc2)cc1Cl
Show InChI InChI=1S/C17H20ClN3O4S/c18-14-10-15(21-11-12-5-2-1-3-6-12)13(9-16(14)26(19,24)25)17(23)20-7-4-8-22/h1-3,5-6,9-10,21-22H,4,7-8,11H2,(H,20,23)(H2,19,24,25)
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n/an/an/a 0.0120n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase 14 (20 to 280 residues) expressed in Escherichia coli Rosetta2 (DE3) ...


Eur J Med Chem 156: 61-78 (2018)

More data for this
Ligand-Target Pair
Carbonic anhydrase 13 (CA XIII)


(Homo sapiens (Human))
BDBM50244635
PNG
(CHEMBL4085190)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NCc2ccccc2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C15H15F3N2O5S2/c16-10-11(17)15(26(22,23)7-6-21)13(12(18)14(10)27(19,24)25)20-8-9-4-2-1-3-5-9/h1-5,20-21H,6-8H2,(H2,19,24,25)
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n/an/an/a 0.0130n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human N-terminal full length His-tagged CA13 (1 to 262 residues) expressed in Escherichia coli BL21(DE3) assessed as intrinsic di...


J Med Chem 61: 2292-2302 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01408
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50449832
PNG
(CHEMBL4165543)
Show SMILES NS(=O)(=O)c1cc(C(=O)NCCCO)c(NC2CCCCC2)cc1Cl
Show InChI InChI=1S/C16H24ClN3O4S/c17-13-10-14(20-11-5-2-1-3-6-11)12(9-15(13)25(18,23)24)16(22)19-7-4-8-21/h9-11,20-21H,1-8H2,(H,19,22)(H2,18,23,24)
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n/an/an/a 0.0130n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human carbonic anhydrase 12 (30 to 291 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain assessed as int...


Eur J Med Chem 156: 61-78 (2018)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50449833
PNG
(CHEMBL4162451)
Show SMILES COCCNC(=O)c1cc(c(Cl)cc1NC1CCCCC1)S(N)(=O)=O
Show InChI InChI=1S/C16H24ClN3O4S/c1-24-8-7-19-16(21)12-9-15(25(18,22)23)13(17)10-14(12)20-11-5-3-2-4-6-11/h9-11,20H,2-8H2,1H3,(H,19,21)(H2,18,22,23)
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n/an/an/a 0.0140n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human carbonic anhydrase 12 (30 to 291 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain assessed as int...


Eur J Med Chem 156: 61-78 (2018)

More data for this
Ligand-Target Pair
Carbonic anhydrase 13 (CA XIII)


(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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n/an/an/a 0.0150n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human N-terminal full length His-tagged CA13 (1 to 262 residues) expressed in Escherichia coli BL21(DE3) assessed as dissociation...


J Med Chem 61: 2292-2302 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01408
More data for this
Ligand-Target Pair
Carbonic anhydrase 13 (CA XIII)


(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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n/an/an/a 0.0150n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human N-terminal full length His-tagged CA13 (1 to 262 residues) expressed in Escherichia coli BL21(DE3) assessed as intrinsic di...


J Med Chem 61: 2292-2302 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01408
More data for this
Ligand-Target Pair
Carbonic anhydrase 13 (CA XIII)


(Homo sapiens (Human))
BDBM50244635
PNG
(CHEMBL4085190)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NCc2ccccc2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C15H15F3N2O5S2/c16-10-11(17)15(26(22,23)7-6-21)13(12(18)14(10)27(19,24)25)20-8-9-4-2-1-3-5-9/h1-5,20-21H,6-8H2,(H2,19,24,25)
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n/an/an/a 0.0150n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human N-terminal full length His-tagged CA13 (1 to 262 residues) expressed in Escherichia coli BL21(DE3) assessed as dissociation...


J Med Chem 61: 2292-2302 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01408
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50449813
PNG
(CHEMBL4170792)
Show SMILES NS(=O)(=O)c1cc(C(=O)NCCCO)c(NCc2ccccc2)cc1Cl
Show InChI InChI=1S/C17H20ClN3O4S/c18-14-10-15(21-11-12-5-2-1-3-6-12)13(9-16(14)26(19,24)25)17(23)20-7-4-8-22/h1-3,5-6,9-10,21-22H,4,7-8,11H2,(H,20,23)(H2,19,24,25)
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n/an/an/a 0.0160n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant N-terminal His-tagged human carbonic anhydrase 7 (3 to 264 residues) expressed in Escherichia coli BL21 (DE3) strain ...


Eur J Med Chem 156: 61-78 (2018)

More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50449835
PNG
(CHEMBL4170371)
Show SMILES COCCNC(=O)c1cc(c(Cl)cc1NCc1ccccc1)S(N)(=O)=O
Show InChI InChI=1S/C17H20ClN3O4S/c1-25-8-7-20-17(22)13-9-16(26(19,23)24)14(18)10-15(13)21-11-12-5-3-2-4-6-12/h2-6,9-10,21H,7-8,11H2,1H3,(H,20,22)(H2,19,23,24)
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n/an/an/a 0.0180n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed in Escherichia coli assessed as intrinsic Kd in presence of ANS by f...


Eur J Med Chem 156: 61-78 (2018)

More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50449825
PNG
(CHEMBL4160627)
Show SMILES NS(=O)(=O)c1cc(C(O)=O)c(NC2CCCCCCC2)cc1Cl
Show InChI InChI=1S/C15H21ClN2O4S/c16-12-9-13(18-10-6-4-2-1-3-5-7-10)11(15(19)20)8-14(12)23(17,21)22/h8-10,18H,1-7H2,(H,19,20)(H2,17,21,22)
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n/an/an/a 0.0190n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human carbonic anhydrase 9 (38 to 414 residues) expressed in 293-F cells assessed as intrinsic Kd in presence of ANS ...


Eur J Med Chem 156: 61-78 (2018)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50449812
PNG
(CHEMBL4176828)
Show SMILES NS(=O)(=O)c1cc(C(=O)NCCO)c(NC2CCCCC2)cc1Cl
Show InChI InChI=1S/C15H22ClN3O4S/c16-12-9-13(19-10-4-2-1-3-5-10)11(15(21)18-6-7-20)8-14(12)24(17,22)23/h8-10,19-20H,1-7H2,(H,18,21)(H2,17,22,23)
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n/an/an/a 0.0190n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human carbonic anhydrase 12 (30 to 291 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain assessed as int...


Eur J Med Chem 156: 61-78 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50454312
PNG
(CHEMBL4205449)
Show SMILES NS(=O)(=O)c1cc(C(=O)Nn2cnc3ccccc23)c(SC2CCCCC2)cc1Cl
Show InChI InChI=1S/C20H21ClN4O3S2/c21-15-11-18(29-13-6-2-1-3-7-13)14(10-19(15)30(22,27)28)20(26)24-25-12-23-16-8-4-5-9-17(16)25/h4-5,8-13H,1-3,6-7H2,(H,24,26)(H2,22,27,28)
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n/an/an/a 0.0200n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human carbonic anhydrase 9 (1 to 260 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissoci...


Bioorg Med Chem 26: 675-687 (2018)

More data for this
Ligand-Target Pair
Carbonic anhydrase V


(Homo sapiens (Human))
BDBM50454312
PNG
(CHEMBL4205449)
Show SMILES NS(=O)(=O)c1cc(C(=O)Nn2cnc3ccccc23)c(SC2CCCCC2)cc1Cl
Show InChI InChI=1S/C20H21ClN4O3S2/c21-15-11-18(29-13-6-2-1-3-7-13)14(10-19(15)30(22,27)28)20(26)24-25-12-23-16-8-4-5-9-17(16)25/h4-5,8-13H,1-3,6-7H2,(H,24,26)(H2,22,27,28)
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n/an/an/a 0.0200n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human full length N-terminal His6-tagged mitochondrial carbonic anhydrase 5A expressed in Escherichia coli BL21 (DE3)...


Bioorg Med Chem 26: 675-687 (2018)

More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50449815
PNG
(CHEMBL4168966)
Show SMILES NS(=O)(=O)c1cc(C(=O)NCCO)c(NCc2ccccc2)cc1Cl
Show InChI InChI=1S/C16H18ClN3O4S/c17-13-9-14(20-10-11-4-2-1-3-5-11)12(16(22)19-6-7-21)8-15(13)25(18,23)24/h1-5,8-9,20-21H,6-7,10H2,(H,19,22)(H2,18,23,24)
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n/an/an/a 0.0220n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed in Escherichia coli assessed as intrinsic Kd in presence of ANS by f...


Eur J Med Chem 156: 61-78 (2018)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50449820
PNG
(CHEMBL4177268)
Show SMILES CCCCNC(=O)c1cc(c(Br)cc1NC1CCCCC1)S(N)(=O)=O
Show InChI InChI=1S/C17H26BrN3O3S/c1-2-3-9-20-17(22)13-10-16(25(19,23)24)14(18)11-15(13)21-12-7-5-4-6-8-12/h10-12,21H,2-9H2,1H3,(H,20,22)(H2,19,23,24)
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n/an/an/a 0.0230n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human carbonic anhydrase 12 (30 to 291 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain assessed as int...


Eur J Med Chem 156: 61-78 (2018)

More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50449820
PNG
(CHEMBL4177268)
Show SMILES CCCCNC(=O)c1cc(c(Br)cc1NC1CCCCC1)S(N)(=O)=O
Show InChI InChI=1S/C17H26BrN3O3S/c1-2-3-9-20-17(22)13-10-16(25(19,23)24)14(18)11-15(13)21-12-7-5-4-6-8-12/h10-12,21H,2-9H2,1H3,(H,20,22)(H2,19,23,24)
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n/an/an/a 0.0250n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human carbonic anhydrase 9 (38 to 414 residues) expressed in 293-F cells assessed as intrinsic Kd in presence of ANS ...


Eur J Med Chem 156: 61-78 (2018)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50163860
PNG
(CHEMBL3797893 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(N2CCCCC2)c(F)c1F
Show InChI InChI=1S/C11H12F4N2O2S/c12-6-8(14)11(20(16,18)19)9(15)7(13)10(6)17-4-2-1-3-5-17/h1-5H2,(H2,16,18,19)
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n/an/an/a 0.0290n/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA1 expressed in Escherichia coli by fluorescence-based thermal shift assay


J Med Chem 59: 2083-93 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01723
BindingDB Entry DOI: 10.7270/Q2571DWK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrases; II & IX


(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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n/an/an/a 0.0300n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human CA9 catalytic domain expressed in mammalian expression system assessed as intrinsic dissociation rate constant at pH 7 by S...


J Med Chem 61: 2292-2302 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01408
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50449816
PNG
(CHEMBL4160149)
Show SMILES CCCCNC(=O)c1cc(c(Cl)cc1Cl)S(N)(=O)=O
Show InChI InChI=1S/C11H14Cl2N2O3S/c1-2-3-4-15-11(16)7-5-10(19(14,17)18)9(13)6-8(7)12/h5-6H,2-4H2,1H3,(H,15,16)(H2,14,17,18)
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n/an/an/a 0.0300n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant N-terminal His-tagged human carbonic anhydrase 7 (3 to 264 residues) expressed in Escherichia coli BL21 (DE3) strain ...


Eur J Med Chem 156: 61-78 (2018)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50449819
PNG
(CHEMBL4165570)
Show SMILES NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(Cl)cc1Cl
Show InChI InChI=1S/C14H12Cl2N2O3S/c15-11-7-12(16)13(22(17,20)21)6-10(11)14(19)18-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,18,19)(H2,17,20,21)
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n/an/an/a 0.0300n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant N-terminal His-tagged human carbonic anhydrase 7 (3 to 264 residues) expressed in Escherichia coli BL21 (DE3) strain ...


Eur J Med Chem 156: 61-78 (2018)

More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(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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n/an/an/a 0.0300n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human CA9 catalytic domain expressed in mammalian expression system assessed as dissociation rate constant at pH 7 by SPR assay


J Med Chem 61: 2292-2302 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01408
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50449837
PNG
(CHEMBL4176862)
Show SMILES NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(NCc2ccccc2)cc1Cl
Show InChI InChI=1S/C21H20ClN3O3S/c22-18-12-19(24-13-15-7-3-1-4-8-15)17(11-20(18)29(23,27)28)21(26)25-14-16-9-5-2-6-10-16/h1-12,24H,13-14H2,(H,25,26)(H2,23,27,28)
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n/an/an/a 0.0310n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant N-terminal His-tagged human carbonic anhydrase 7 (3 to 264 residues) expressed in Escherichia coli BL21 (DE3) strain ...


Eur J Med Chem 156: 61-78 (2018)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50449813
PNG
(CHEMBL4170792)
Show SMILES NS(=O)(=O)c1cc(C(=O)NCCCO)c(NCc2ccccc2)cc1Cl
Show InChI InChI=1S/C17H20ClN3O4S/c18-14-10-15(21-11-12-5-2-1-3-6-12)13(9-16(14)26(19,24)25)17(23)20-7-4-8-22/h1-3,5-6,9-10,21-22H,4,7-8,11H2,(H,20,23)(H2,19,24,25)
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n/an/an/a 0.0310n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human carbonic anhydrase 12 (30 to 291 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain assessed as int...


Eur J Med Chem 156: 61-78 (2018)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50449827
PNG
(CHEMBL4173471)
Show SMILES NS(=O)(=O)c1cc(C(=O)NCCCO)c(Cl)cc1Cl
Show InChI InChI=1S/C10H12Cl2N2O4S/c11-7-5-8(12)9(19(13,17)18)4-6(7)10(16)14-2-1-3-15/h4-5,15H,1-3H2,(H,14,16)(H2,13,17,18)
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n/an/an/a 0.0320n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human carbonic anhydrase 4 (19 to 284 residues) expressed in mammalian expression system assessed as intrinsic Kd in ...


Eur J Med Chem 156: 61-78 (2018)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50449836
PNG
(CHEMBL4166643)
Show SMILES CCCCNC(=O)c1cc(c(Br)cc1Br)S(N)(=O)=O
Show InChI InChI=1S/C11H14Br2N2O3S/c1-2-3-4-15-11(16)7-5-10(19(14,17)18)9(13)6-8(7)12/h5-6H,2-4H2,1H3,(H,15,16)(H2,14,17,18)
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n/an/an/a 0.0320n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant N-terminal His-tagged human carbonic anhydrase 7 (3 to 264 residues) expressed in Escherichia coli BL21 (DE3) strain ...


Eur J Med Chem 156: 61-78 (2018)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50429922
PNG
(CHEMBL2333418 | carbonic anhydrase (CA) inhibitors...)
Show SMILES CCCSc1c(F)c(F)c(c(F)c1F)S(N)(=O)=O
Show InChI InChI=1S/C9H9F4NO2S2/c1-2-3-17-8-4(10)6(12)9(18(14,15)16)7(13)5(8)11/h2-3H2,1H3,(H2,14,15,16)
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n/an/an/a 0.0330n/an/an/a7.0n/a



Vilnius University Institute of Biotechnology

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA1 at 37 degC and pH 7.0 by thermal shift assay


Bioorg Med Chem 21: 2093-106 (2013)


Article DOI: 10.1016/j.bmc.2013.01.008
BindingDB Entry DOI: 10.7270/Q2PV6MQK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50429922
PNG
(CHEMBL2333418 | carbonic anhydrase (CA) inhibitors...)
Show SMILES CCCSc1c(F)c(F)c(c(F)c1F)S(N)(=O)=O
Show InChI InChI=1S/C9H9F4NO2S2/c1-2-3-17-8-4(10)6(12)9(18(14,15)16)7(13)5(8)11/h2-3H2,1H3,(H2,14,15,16)
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n/an/an/a 0.0330n/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA1 expressed in Escherichia coli by fluorescence-based thermal shift assay


J Med Chem 59: 2083-93 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01723
BindingDB Entry DOI: 10.7270/Q2571DWK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50078671
PNG
(CHEMBL3415380)
Show SMILES CCN[C@H]1C[C@H](CCO[N+]([O-])=O)S(=O)(=O)c2sc(cc12)S(N)(=O)=O
Show InChI InChI=1/C11H17N3O7S3/c1-2-13-9-5-7(3-4-21-14(15)16)23(17,18)11-8(9)6-10(22-11)24(12,19)20/h6-7,9,13H,2-5H2,1H3,(H2,12,19,20)/t7-,9-/s2
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n/an/an/a 0.0340n/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Binding affinity to human carbonic anhydrase 2 incubated for 1 hr using labeled BODIPY558/568-acetazolamide as tracer by fluorescence polarization ti...


J Med Chem 58: 2821-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00043
BindingDB Entry DOI: 10.7270/Q2QF8VM2
More data for this
Ligand-Target Pair
Carbonic Anhydrase XIV


(Homo sapiens (Human))
BDBM50449814
PNG
(CHEMBL4163518)
Show SMILES CCCCNC(=O)c1cc(c(Cl)cc1NCc1ccccc1)S(N)(=O)=O
Show InChI InChI=1S/C18H22ClN3O3S/c1-2-3-9-21-18(23)14-10-17(26(20,24)25)15(19)11-16(14)22-12-13-7-5-4-6-8-13/h4-8,10-11,22H,2-3,9,12H2,1H3,(H,21,23)(H2,20,24,25)
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n/an/an/a 0.0350n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase 14 (20 to 280 residues) expressed in Escherichia coli Rosetta2 (DE3) ...


Eur J Med Chem 156: 61-78 (2018)

More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50449814
PNG
(CHEMBL4163518)
Show SMILES CCCCNC(=O)c1cc(c(Cl)cc1NCc1ccccc1)S(N)(=O)=O
Show InChI InChI=1S/C18H22ClN3O3S/c1-2-3-9-21-18(23)14-10-17(26(20,24)25)15(19)11-16(14)22-12-13-7-5-4-6-8-13/h4-8,10-11,22H,2-3,9,12H2,1H3,(H,21,23)(H2,20,24,25)
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n/an/an/a 0.0350n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed in Escherichia coli assessed as intrinsic Kd in presence of ANS by f...


Eur J Med Chem 156: 61-78 (2018)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50449835
PNG
(CHEMBL4170371)
Show SMILES COCCNC(=O)c1cc(c(Cl)cc1NCc1ccccc1)S(N)(=O)=O
Show InChI InChI=1S/C17H20ClN3O4S/c1-25-8-7-20-17(22)13-9-16(26(19,23)24)14(18)10-15(13)21-11-12-5-3-2-4-6-12/h2-6,9-10,21H,7-8,11H2,1H3,(H,20,22)(H2,19,23,24)
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n/an/an/a 0.0380n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant N-terminal His-tagged human carbonic anhydrase 7 (3 to 264 residues) expressed in Escherichia coli BL21 (DE3) strain ...


Eur J Med Chem 156: 61-78 (2018)

More data for this
Ligand-Target Pair
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