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Compile Data Set for Download or QSAR

Found 5190 hits Enz. Inhib. hit(s) with Target = 'Carbonic anhydrase 9'   
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 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 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 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 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))
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 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 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 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 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 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 anhydrases; II & IX


(Homo sapiens (Human))
BDBM50454306
PNG
(CHEMBL4218335)
Show SMILES NS(=O)(=O)c1cc(C(=O)Nn2cnc3ccccc23)c(Sc2ccccc2)cc1Cl
Show InChI InChI=1S/C20H15ClN4O3S2/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/h1-12H,(H,24,26)(H2,22,27,28)
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n/an/an/a 0.0500n/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 9


(Homo sapiens (Human))
BDBM50031588
PNG
(CHEMBL3359181)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
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n/an/an/a 0.0500n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 at pH7 and 37 degC by fluorescent thermal shift assay


J Med Chem 57: 9435-46 (2014)


Article DOI: 10.1021/jm501003k
BindingDB Entry DOI: 10.7270/Q280547S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50380144
PNG
(CHEMBL2010994 | carbonic anhydrase (CA) inhibitors...)
Show SMILES CC(C)(C)c1cc(=O)[nH]c(SCC(=O)c2ccc(cc2)S(N)(=O)=O)n1
Show InChI InChI=1S/C16H19N3O4S2/c1-16(2,3)13-8-14(21)19-15(18-13)24-9-12(20)10-4-6-11(7-5-10)25(17,22)23/h4-8H,9H2,1-3H3,(H2,17,22,23)(H,18,19,21)
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n/an/an/a 0.0740n/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 anhydrases; II & IX


(Homo sapiens (Human))
BDBM50380144
PNG
(CHEMBL2010994 | carbonic anhydrase (CA) inhibitors...)
Show SMILES CC(C)(C)c1cc(=O)[nH]c(SCC(=O)c2ccc(cc2)S(N)(=O)=O)n1
Show InChI InChI=1S/C16H19N3O4S2/c1-16(2,3)13-8-14(21)19-15(18-13)24-9-12(20)10-4-6-11(7-5-10)25(17,22)23/h4-8H,9H2,1-3H3,(H2,17,22,23)(H,18,19,21)
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n/an/an/a 0.0740n/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 anhydrases; II & IX


(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 0.100n/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))
BDBM50454311
PNG
(CHEMBL4214894)
Show SMILES NS(=O)(=O)c1cc(C(=O)Cn2cnc3ccccc23)c(SCCc2ccccc2)cc1Cl
Show InChI InChI=1S/C23H20ClN3O3S2/c24-18-13-22(31-11-10-16-6-2-1-3-7-16)17(12-23(18)32(25,29)30)21(28)14-27-15-26-19-8-4-5-9-20(19)27/h1-9,12-13,15H,10-11,14H2,(H2,25,29,30)
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n/an/an/a 0.120n/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 9


(Homo sapiens (Human))
BDBM50163859
PNG
(CHEMBL3797835 | carbonic anhydrase (CA) inhibitors...)
Show SMILES CCCSc1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(N)(=O)=O
Show InChI InChI=1S/C17H25F3N2O2S2/c1-2-10-25-16-12(18)13(19)17(26(21,23)24)15(14(16)20)22-11-8-6-4-3-5-7-9-11/h11,22H,2-10H2,1H3,(H2,21,23,24)
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n/an/an/a 0.170n/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 anhydrase 9


(Homo sapiens (Human))
BDBM50163866
PNG
(CHEMBL3798473 | carbonic anhydrase (CA) inhibitors...)
Show SMILES CC(C)(C)Nc1c(F)c(c(F)c(F)c1S(=O)(=O)CCc1ccccc1)S(N)(=O)=O
Show InChI InChI=1S/C18H21F3N2O4S2/c1-18(2,3)23-15-14(21)16(29(22,26)27)12(19)13(20)17(15)28(24,25)10-9-11-7-5-4-6-8-11/h4-8,23H,9-10H2,1-3H3,(H2,22,26,27)
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n/an/an/a 0.200n/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))
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 0.220n/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))
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 0.25n/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))
BDBM50449829
PNG
(CHEMBL4166964)
Show SMILES COCCNC(=O)c1cc(c(Cl)cc1Cl)S(N)(=O)=O
Show InChI InChI=1S/C10H12Cl2N2O4S/c1-18-3-2-14-10(15)6-4-9(19(13,16)17)8(12)5-7(6)11/h4-5H,2-3H2,1H3,(H,14,15)(H2,13,16,17)
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n/an/an/a 0.360n/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))
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 0.400n/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))
BDBM50163864
PNG
(3-(1H-benzimidazol-1-ylacetyl)benzenesulfonamide (...)
Show SMILES NS(=O)(=O)c1cccc(c1)C(=O)Cn1cnc2ccccc12
Show InChI InChI=1S/C15H13N3O3S/c16-22(20,21)12-5-3-4-11(8-12)15(19)9-18-10-17-13-6-1-2-7-14(13)18/h1-8,10H,9H2,(H2,16,20,21)
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n/an/an/a 0.400n/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 anhydrases; II & IX


(Homo sapiens (Human))
BDBM50163864
PNG
(3-(1H-benzimidazol-1-ylacetyl)benzenesulfonamide (...)
Show SMILES NS(=O)(=O)c1cccc(c1)C(=O)Cn1cnc2ccccc12
Show InChI InChI=1S/C15H13N3O3S/c16-22(20,21)12-5-3-4-11(8-12)15(19)9-18-10-17-13-6-1-2-7-14(13)18/h1-8,10H,9H2,(H2,16,20,21)
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n/an/an/a 0.400n/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 anhydrases; II & IX


(Homo sapiens (Human))
BDBM50449809
PNG
(CHEMBL4168997)
Show SMILES NS(=O)(=O)c1cc(C(=O)NCCO)c(Br)cc1Br
Show InChI InChI=1S/C9H10Br2N2O4S/c10-6-4-7(11)8(18(12,16)17)3-5(6)9(15)13-1-2-14/h3-4,14H,1-2H2,(H,13,15)(H2,12,16,17)
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n/an/an/a 0.430n/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))
BDBM50449822
PNG
(CHEMBL4175740)
Show SMILES NC(=O)c1cc(c(Cl)cc1Cl)S(N)(=O)=O
Show InChI InChI=1S/C7H6Cl2N2O3S/c8-4-2-5(9)6(15(11,13)14)1-3(4)7(10)12/h1-2H,(H2,10,12)(H2,11,13,14)
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n/an/an/a 0.590n/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))
BDBM13075
PNG
(2,4-dichloro-5-sulfamoylbenzoic acid | 2000-01951 ...)
Show SMILES NS(=O)(=O)c1cc(C(O)=O)c(Cl)cc1Cl
Show InChI InChI=1S/C7H5Cl2NO4S/c8-4-2-5(9)6(15(10,13)14)1-3(4)7(11)12/h1-2H,(H,11,12)(H2,10,13,14)
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n/an/an/a 0.600n/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))
BDBM50449810
PNG
(CHEMBL4162133)
Show SMILES CC(=O)OCCCNC(=O)c1cc(c(Cl)cc1Cl)S(N)(=O)=O
Show InChI InChI=1S/C12H14Cl2N2O5S/c1-7(17)21-4-2-3-16-12(18)8-5-11(22(15,19)20)10(14)6-9(8)13/h5-6H,2-4H2,1H3,(H,16,18)(H2,15,19,20)
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n/an/an/a 0.650n/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))
BDBM50449818
PNG
(CHEMBL4165896)
Show SMILES COC(=O)CCCNC(=O)c1cc(c(Cl)cc1Cl)S(N)(=O)=O
Show InChI InChI=1S/C12H14Cl2N2O5S/c1-21-11(17)3-2-4-16-12(18)7-5-10(22(15,19)20)9(14)6-8(7)13/h5-6H,2-4H2,1H3,(H,16,18)(H2,15,19,20)
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n/an/an/a 0.690n/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))
BDBM50449831
PNG
(CHEMBL4172331)
Show SMILES NS(=O)(=O)c1cc(C(=O)NCCO)c(Cl)cc1Cl
Show InChI InChI=1S/C9H10Cl2N2O4S/c10-6-4-7(11)8(18(12,16)17)3-5(6)9(15)13-1-2-14/h3-4,14H,1-2H2,(H,13,15)(H2,12,16,17)
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n/an/an/a 0.740n/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))
BDBM50449830
PNG
(CHEMBL4173814)
Show SMILES NS(=O)(=O)c1cc(C(=O)N2CCOCC2)c(Cl)cc1Cl
Show InChI InChI=1S/C11H12Cl2N2O4S/c12-8-6-9(13)10(20(14,17)18)5-7(8)11(16)15-1-3-19-4-2-15/h5-6H,1-4H2,(H2,14,17,18)
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n/an/an/a 0.770n/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))
BDBM50449811
PNG
(CHEMBL4165127)
Show SMILES NS(=O)(=O)c1cc(C(O)=O)c(Br)cc1Br
Show InChI InChI=1S/C7H5Br2NO4S/c8-4-2-5(9)6(15(10,13)14)1-3(4)7(11)12/h1-2H,(H,11,12)(H2,10,13,14)
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n/an/an/a 0.890n/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))
BDBM50163865
PNG
(CHEMBL3799577 | carbonic anhydrase (CA) inhibitors...)
Show SMILES CNc1c(F)c(c(F)c(F)c1S(=O)(=O)CCc1ccccc1)S(N)(=O)=O
Show InChI InChI=1S/C15H15F3N2O4S2/c1-20-13-12(18)14(26(19,23)24)10(16)11(17)15(13)25(21,22)8-7-9-5-3-2-4-6-9/h2-6,20H,7-8H2,1H3,(H2,19,23,24)
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n/an/an/a 1n/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 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 1n/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 thermodynamic equilibrium constant at p...


J Med Chem 61: 2292-2302 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01408
More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50449821
PNG
(CHEMBL4168586)
Show SMILES NS(=O)(=O)c1cc(C(=O)NCCCC(O)=O)c(Cl)cc1Cl
Show InChI InChI=1S/C11H12Cl2N2O5S/c12-7-5-8(13)9(21(14,19)20)4-6(7)11(18)15-3-1-2-10(16)17/h4-5H,1-3H2,(H,15,18)(H,16,17)(H2,14,19,20)
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n/an/an/a 1.10n/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))
BDBM50449834
PNG
(CHEMBL4173501)
Show SMILES NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(Cl)cc1Cl
Show InChI InChI=1S/C13H16Cl2N2O3S/c14-10-7-11(15)12(21(16,19)20)6-9(10)13(18)17-8-4-2-1-3-5-8/h6-8H,1-5H2,(H,17,18)(H2,16,19,20)
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n/an/an/a 1.10n/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))
BDBM50429899
PNG
(CHEMBL2333416)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1F
Show InChI InChI=1S/C8H7F4NO3S2/c9-3-5(11)8(18(13,15)16)6(12)4(10)7(3)17-2-1-14/h14H,1-2H2,(H2,13,15,16)
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n/an/an/a 1.10n/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 9


(Homo sapiens (Human))
BDBM50031589
PNG
(CHEMBL3359179)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC1CCCCCCC1
Show InChI InChI=1S/C16H23F3N2O3S2/c17-11-12(18)16(26(20,23)24)14(13(19)15(11)25-9-8-22)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,23,24)
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n/an/an/a 1.10n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 at pH7 and 37 degC by fluorescent thermal shift assay


J Med Chem 57: 9435-46 (2014)


Article DOI: 10.1021/jm501003k
BindingDB Entry DOI: 10.7270/Q280547S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50380148
PNG
(CHEMBL2011156 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)CSc1ncccn1
Show InChI InChI=1S/C12H11N3O3S2/c13-20(17,18)10-4-2-9(3-5-10)11(16)8-19-12-14-6-1-7-15-12/h1-7H,8H2,(H2,13,17,18)
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n/an/an/a 1.30n/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 thermodynamic equilibrium constant at p...


J Med Chem 61: 2292-2302 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01408
More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50031588
PNG
(CHEMBL3359181)
Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO
Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
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n/an/an/a 1.30n/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
3D
3D Structure (crystal)
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50163861
PNG
(CHEMBL3799945 | carbonic anhydrase (CA) inhibitors...)
Show SMILES COc1ccc(CNc2c(F)c(F)c(F)c(F)c2S(N)(=O)=O)cc1
Show InChI InChI=1S/C14H12F4N2O3S/c1-23-8-4-2-7(3-5-8)6-20-13-11(17)9(15)10(16)12(18)14(13)24(19,21)22/h2-5,20H,6H2,1H3,(H2,19,21,22)
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n/an/an/a 1.30n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells


J Med Chem 61: 2292-2302 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01408
More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50163864
PNG
(3-(1H-benzimidazol-1-ylacetyl)benzenesulfonamide (...)
Show SMILES NS(=O)(=O)c1cccc(c1)C(=O)Cn1cnc2ccccc12
Show InChI InChI=1S/C15H13N3O3S/c16-22(20,21)12-5-3-4-11(8-12)15(19)9-18-10-17-13-6-1-2-7-14(13)18/h1-8,10H,9H2,(H2,16,20,21)
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n/an/an/a 1.30n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells


J Med Chem 61: 2292-2302 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01408
More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50380140
PNG
(CHEMBL2011155 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1cc(ccc1Cl)C(=O)CSc1ncccn1
Show InChI InChI=1S/C12H10ClN3O3S2/c13-9-3-2-8(6-11(9)21(14,18)19)10(17)7-20-12-15-4-1-5-16-12/h1-6H,7H2,(H2,14,18,19)
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n/an/an/a 1.40n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Inhibition of Topoisomerase I by cleavage complex formation in intact human HL-60 cells


J Med Chem 61: 2292-2302 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01408
More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50163863
PNG
(4-(1H-benzimidazol-1-ylacetyl)-2-chlorobenzenesulf...)
Show SMILES NS(=O)(=O)c1ccc(cc1Cl)C(=O)Cn1cnc2ccccc12
Show InChI InChI=1S/C15H12ClN3O3S/c16-11-7-10(5-6-15(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 1.40n/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 anhydrases; II & IX


(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 1.5n/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
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