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Compile Data Set for Download or QSAR

Found 1523 hits with Last Name = 'del prete' and Initial = 's'   
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))
BDBM50261590
PNG
(CHEMBL4059984)
Show SMILES COc1ccc(\C=C\C(=O)Nc2ccc(cc2)S(N)(=O)=O)cc1OC
Show InChI InChI=1S/C17H18N2O5S/c1-23-15-9-3-12(11-16(15)24-2)4-10-17(20)19-13-5-7-14(8-6-13)25(18,21)22/h3-11H,1-2H3,(H,19,20)(H2,18,21,22)/b10-4+
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0.5n/an/an/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase-2 preincubated for 10 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 25: 5726-5732 (2017)

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


(Homo sapiens (Human))
BDBM50261599
PNG
(CHEMBL4100697)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)\C=C\c2cccc(F)c2)cc1
Show InChI InChI=1S/C15H13FN2O3S/c16-12-3-1-2-11(10-12)4-9-15(19)18-13-5-7-14(8-6-13)22(17,20)21/h1-10H,(H,18,19)(H2,17,20,21)/b9-4+
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0.630n/an/an/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase-2 preincubated for 10 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 25: 5726-5732 (2017)

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


(Homo sapiens (Human))
BDBM50261606
PNG
(CHEMBL4089760)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)\C=C\c2ccccc2OC(F)F)cc1
Show InChI InChI=1S/C16H14F2N2O4S/c17-16(18)24-14-4-2-1-3-11(14)5-10-15(21)20-12-6-8-13(9-7-12)25(19,22)23/h1-10,16H,(H,20,21)(H2,19,22,23)/b10-5+
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0.830n/an/an/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase-2 preincubated for 10 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 25: 5726-5732 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50025357
PNG
(CHEMBL3337907)
Show SMILES Cc1cccc2nc(SCC(=O)Nc3ccc(cc3)S(N)(=O)=O)n(CC=C)c(=O)c12
Show InChI InChI=1S/C20H20N4O4S2/c1-3-11-24-19(26)18-13(2)5-4-6-16(18)23-20(24)29-12-17(25)22-14-7-9-15(10-8-14)30(21,27)28/h3-10H,1,11-12H2,2H3,(H,22,25)(H2,21,27,28)
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1.30n/an/an/an/an/an/an/an/a



Salman Bin Abdulaziz University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 22: 5133-40 (2014)


Article DOI: 10.1016/j.bmc.2014.08.015
BindingDB Entry DOI: 10.7270/Q2QR4ZPS
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50025386
PNG
(CHEMBL3337909)
Show SMILES Cc1ccc2nc(SCC(=O)Nc3ccc(cc3)S(N)(=O)=O)n(Cc3ccccc3)c(=O)c2c1
Show InChI InChI=1S/C24H22N4O4S2/c1-16-7-12-21-20(13-16)23(30)28(14-17-5-3-2-4-6-17)24(27-21)33-15-22(29)26-18-8-10-19(11-9-18)34(25,31)32/h2-13H,14-15H2,1H3,(H,26,29)(H2,25,31,32)
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1.70n/an/an/an/an/an/an/an/a



Salman Bin Abdulaziz University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 22: 5133-40 (2014)


Article DOI: 10.1016/j.bmc.2014.08.015
BindingDB Entry DOI: 10.7270/Q2QR4ZPS
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50025374
PNG
(CHEMBL3337908)
Show SMILES Cc1ccc2nc(SCC(=O)Nc3ccc(cc3)S(N)(=O)=O)n(CC=C)c(=O)c2c1
Show InChI InChI=1S/C20H20N4O4S2/c1-3-10-24-19(26)16-11-13(2)4-9-17(16)23-20(24)29-12-18(25)22-14-5-7-15(8-6-14)30(21,27)28/h3-9,11H,1,10,12H2,2H3,(H,22,25)(H2,21,27,28)
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1.80n/an/an/an/an/an/an/an/a



Salman Bin Abdulaziz University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 22: 5133-40 (2014)


Article DOI: 10.1016/j.bmc.2014.08.015
BindingDB Entry DOI: 10.7270/Q2QR4ZPS
More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50261606
PNG
(CHEMBL4089760)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)\C=C\c2ccccc2OC(F)F)cc1
Show InChI InChI=1S/C16H14F2N2O4S/c17-16(18)24-14-4-2-1-3-11(14)5-10-15(21)20-12-6-8-13(9-7-12)25(19,22)23/h1-10,16H,(H,20,21)(H2,19,22,23)/b10-5+
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1.80n/an/an/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase-9 preincubated for 10 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 25: 5726-5732 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM10870
PNG
(2-N-(4-aminobenzene)-1,3,4-thiadiazole-2,5-disulfo...)
Show SMILES Nc1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C8H9N5O4S3/c9-5-1-3-6(4-2-5)20(16,17)13-7-11-12-8(18-7)19(10,14)15/h1-4H,9H2,(H,11,13)(H2,10,14,15)
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2n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydrase stopped flow assay


Bioorg Med Chem Lett 26: 1253-9 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.023
BindingDB Entry DOI: 10.7270/Q21Z4685
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM10870
PNG
(2-N-(4-aminobenzene)-1,3,4-thiadiazole-2,5-disulfo...)
Show SMILES Nc1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C8H9N5O4S3/c9-5-1-3-6(4-2-5)20(16,17)13-7-11-12-8(18-7)19(10,14)15/h1-4H,9H2,(H,11,13)(H2,10,14,15)
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2n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydration assay


Bioorg Med Chem 23: 526-31 (2015)


Article DOI: 10.1016/j.bmc.2014.12.009
BindingDB Entry DOI: 10.7270/Q20K2B62
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50261599
PNG
(CHEMBL4100697)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)\C=C\c2cccc(F)c2)cc1
Show InChI InChI=1S/C15H13FN2O3S/c16-12-3-1-2-11(10-12)4-9-15(19)18-13-5-7-14(8-6-13)22(17,20)21/h1-10H,(H,18,19)(H2,17,20,21)/b9-4+
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2n/an/an/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase-9 preincubated for 10 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 25: 5726-5732 (2017)

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


(Homo sapiens (Human))
BDBM81920
PNG
(p-Hydroxy-benzene derivative, 3a)
Show SMILES NS(=O)(=O)c1ccc(O)cc1
Show InChI InChI=1S/C6H7NO3S/c7-11(9,10)6-3-1-5(8)2-4-6/h1-4,8H,(H2,7,9,10)
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2n/an/an/an/an/an/an/an/a



Universit£ degliStudi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-2 assessed as reduction in CO2 hydration preincubated for 15 mins followed by CO2 addition measured for 10 to ...


Bioorg Med Chem 25: 3555-3561 (2017)

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


(Homo sapiens (Human))
BDBM81920
PNG
(p-Hydroxy-benzene derivative, 3a)
Show SMILES NS(=O)(=O)c1ccc(O)cc1
Show InChI InChI=1S/C6H7NO3S/c7-11(9,10)6-3-1-5(8)2-4-6/h1-4,8H,(H2,7,9,10)
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2n/an/an/an/an/an/an/an/a



Istituto di Bioscienze e Biorisorse

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 assessed as reduction in CO2 hydration preincubated for 15 mins followed by CO2 addition measured for 10 to ...


Bioorg Med Chem Lett 27: 490-495 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.035
BindingDB Entry DOI: 10.7270/Q2PN97XS
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM10870
PNG
(2-N-(4-aminobenzene)-1,3,4-thiadiazole-2,5-disulfo...)
Show SMILES Nc1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C8H9N5O4S3/c9-5-1-3-6(4-2-5)20(16,17)13-7-11-12-8(18-7)19(10,14)15/h1-4H,9H2,(H,11,13)(H2,10,14,15)
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2n/an/an/an/an/an/an/an/a



Universit£ degliStudi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydrase assay


Bioorg Med Chem 23: 1728-34 (2015)


Article DOI: 10.1016/j.bmc.2015.02.045
BindingDB Entry DOI: 10.7270/Q22R3T9X
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM81920
PNG
(p-Hydroxy-benzene derivative, 3a)
Show SMILES NS(=O)(=O)c1ccc(O)cc1
Show InChI InChI=1S/C6H7NO3S/c7-11(9,10)6-3-1-5(8)2-4-6/h1-4,8H,(H2,7,9,10)
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2n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


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


Bioorg Med Chem Lett 26: 1941-6 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.014
BindingDB Entry DOI: 10.7270/Q27946J2
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM10870
PNG
(2-N-(4-aminobenzene)-1,3,4-thiadiazole-2,5-disulfo...)
Show SMILES Nc1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C8H9N5O4S3/c9-5-1-3-6(4-2-5)20(16,17)13-7-11-12-8(18-7)19(10,14)15/h1-4H,9H2,(H,11,13)(H2,10,14,15)
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2n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase-2 by stopped flow CO2 hydrase assay method


Bioorg Med Chem Lett 25: 3550-5 (2015)


Article DOI: 10.1016/j.bmcl.2015.06.079
BindingDB Entry DOI: 10.7270/Q23B61XS
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM81920
PNG
(p-Hydroxy-benzene derivative, 3a)
Show SMILES NS(=O)(=O)c1ccc(O)cc1
Show InChI InChI=1S/C6H7NO3S/c7-11(9,10)6-3-1-5(8)2-4-6/h1-4,8H,(H2,7,9,10)
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2n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human Carbonic anhydrase2 using CO2 as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 1115-20 (2016)


Article DOI: 10.1016/j.bmc.2016.01.037
BindingDB Entry DOI: 10.7270/Q26W9CXH
More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50261600
PNG
(CHEMBL4098830)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)\C=C\c2ccc(F)cc2)cc1
Show InChI InChI=1S/C15H13FN2O3S/c16-12-4-1-11(2-5-12)3-10-15(19)18-13-6-8-14(9-7-13)22(17,20)21/h1-10H,(H,18,19)(H2,17,20,21)/b10-3+
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2.40n/an/an/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase-9 preincubated for 10 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 25: 5726-5732 (2017)

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


(Homo sapiens (Human))
BDBM50261608
PNG
(CHEMBL4082708)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)\C=C\c2ccc(cc2)C(F)(F)F)cc1
Show InChI InChI=1S/C16H13F3N2O3S/c17-16(18,19)12-4-1-11(2-5-12)3-10-15(22)21-13-6-8-14(9-7-13)25(20,23)24/h1-10H,(H,21,22)(H2,20,23,24)/b10-3+
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2.40n/an/an/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase-9 preincubated for 10 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 25: 5726-5732 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM10885
PNG
((4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-...)
Show SMILES CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(cc12)S(N)(=O)=O
Show InChI InChI=1/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/s2
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3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydration assay


Bioorg Med Chem 23: 526-31 (2015)


Article DOI: 10.1016/j.bmc.2014.12.009
BindingDB Entry DOI: 10.7270/Q20K2B62
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM10885
PNG
((4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-...)
Show SMILES CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(cc12)S(N)(=O)=O
Show InChI InChI=1/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/s2
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3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human Carbonic anhydrase2 using CO2 as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 1115-20 (2016)


Article DOI: 10.1016/j.bmc.2016.01.037
BindingDB Entry DOI: 10.7270/Q26W9CXH
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM10885
PNG
((4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-...)
Show SMILES CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(cc12)S(N)(=O)=O
Show InChI InChI=1/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/s2
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3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase-2 by stopped flow CO2 hydrase assay method


Bioorg Med Chem Lett 25: 3550-5 (2015)


Article DOI: 10.1016/j.bmcl.2015.06.079
BindingDB Entry DOI: 10.7270/Q23B61XS
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM10885
PNG
((4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-...)
Show SMILES CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(cc12)S(N)(=O)=O
Show InChI InChI=1/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/s2
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3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydrase stopped flow assay


Bioorg Med Chem Lett 26: 1253-9 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.023
BindingDB Entry DOI: 10.7270/Q21Z4685
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM10885
PNG
((4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-...)
Show SMILES CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(cc12)S(N)(=O)=O
Show InChI InChI=1/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/s2
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3n/an/an/an/an/an/an/an/a



Istituto di Bioscienze e Biorisorse

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 assessed as reduction in CO2 hydration preincubated for 15 mins followed by CO2 addition measured for 10 to ...


Bioorg Med Chem Lett 27: 490-495 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.035
BindingDB Entry DOI: 10.7270/Q2PN97XS
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM10885
PNG
((4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-...)
Show SMILES CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(cc12)S(N)(=O)=O
Show InChI InChI=1/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/s2
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3n/an/an/an/an/an/an/an/a



Universit£ degliStudi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-2 assessed as reduction in CO2 hydration preincubated for 15 mins followed by CO2 addition measured for 10 to ...


Bioorg Med Chem 25: 3555-3561 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM10885
PNG
((4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-...)
Show SMILES CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(cc12)S(N)(=O)=O
Show InChI InChI=1/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/s2
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3n/an/an/an/an/an/an/an/a



Universit£ degliStudi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydrase assay


Bioorg Med Chem 23: 1728-34 (2015)


Article DOI: 10.1016/j.bmc.2015.02.045
BindingDB Entry DOI: 10.7270/Q22R3T9X
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50209858
PNG
(CHEMBL3884577)
Show SMILES Cc1ccc(cc1)-c1cn2nc(sc2n1)-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C17H14N4O2S2/c1-11-2-4-12(5-3-11)15-10-21-17(19-15)24-16(20-21)13-6-8-14(9-7-13)25(18,22)23/h2-10H,1H3,(H2,18,22,23)
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3.30n/an/an/an/an/an/an/an/a



Kurukshetra University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human membrane bound carbonic anhydrase 12 by stopped-flow CO2 hydration assay


Bioorg Med Chem 25: 1286-1293 (2017)


Article DOI: 10.1016/j.bmc.2016.12.047
BindingDB Entry DOI: 10.7270/Q2222WSR
More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50261604
PNG
(CHEMBL4075560)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)\C=C\c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C15H13ClN2O3S/c16-12-4-1-11(2-5-12)3-10-15(19)18-13-6-8-14(9-7-13)22(17,20)21/h1-10H,(H,18,19)(H2,17,20,21)/b10-3+
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3.5n/an/an/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase-2 preincubated for 10 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 25: 5726-5732 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50261609
PNG
(CHEMBL4075764)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)\C=C\c2ccc(cc2)C#N)cc1
Show InChI InChI=1S/C16H13N3O3S/c17-11-13-3-1-12(2-4-13)5-10-16(20)19-14-6-8-15(9-7-14)23(18,21)22/h1-10H,(H,19,20)(H2,18,21,22)/b10-5+
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3.5n/an/an/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase-12 preincubated for 10 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 25: 5726-5732 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50261605
PNG
(CHEMBL4063412)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)\C=C\c2ccc(OC(F)(F)F)cc2)cc1
Show InChI InChI=1S/C16H13F3N2O4S/c17-16(18,19)25-13-6-1-11(2-7-13)3-10-15(22)21-12-4-8-14(9-5-12)26(20,23)24/h1-10H,(H,21,22)(H2,20,23,24)/b10-3+
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3.5n/an/an/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase-12 preincubated for 10 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 25: 5726-5732 (2017)

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


(Homo sapiens (Human))
BDBM50261598
PNG
(CHEMBL4081738)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)\C=C\c2cccc(c2)C(F)(F)F)cc1
Show InChI InChI=1S/C16H13F3N2O3S/c17-16(18,19)12-3-1-2-11(10-12)4-9-15(22)21-13-5-7-14(8-6-13)25(20,23)24/h1-10H,(H,21,22)(H2,20,23,24)/b9-4+
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3.80n/an/an/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase-2 preincubated for 10 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 25: 5726-5732 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50209889
PNG
(CHEMBL3884342)
Show SMILES COc1ccc(cc1)-c1cn2nc(sc2n1)-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C17H14N4O3S2/c1-24-13-6-2-11(3-7-13)15-10-21-17(19-15)25-16(20-21)12-4-8-14(9-5-12)26(18,22)23/h2-10H,1H3,(H2,18,22,23)
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3.80n/an/an/an/an/an/an/an/a



Kurukshetra University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human membrane bound carbonic anhydrase 12 by stopped-flow CO2 hydration assay


Bioorg Med Chem 25: 1286-1293 (2017)


Article DOI: 10.1016/j.bmc.2016.12.047
BindingDB Entry DOI: 10.7270/Q2222WSR
More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50261607
PNG
(CHEMBL4068644)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)\C=C\c2ccc(F)c(F)c2)cc1
Show InChI InChI=1S/C15H12F2N2O3S/c16-13-7-1-10(9-14(13)17)2-8-15(20)19-11-3-5-12(6-4-11)23(18,21)22/h1-9H,(H,19,20)(H2,18,21,22)/b8-2+
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4n/an/an/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase-2 preincubated for 10 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 25: 5726-5732 (2017)

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


(Homo sapiens (Human))
BDBM50261594
PNG
(CHEMBL4105196)
Show SMILES COc1cc(\C=C\C(=O)Nc2ccc(cc2)S(N)(=O)=O)cc(OC)c1OC
Show InChI InChI=1S/C18H20N2O6S/c1-24-15-10-12(11-16(25-2)18(15)26-3)4-9-17(21)20-13-5-7-14(8-6-13)27(19,22)23/h4-11H,1-3H3,(H,20,21)(H2,19,22,23)/b9-4+
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4n/an/an/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase-2 preincubated for 10 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 25: 5726-5732 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50210047
PNG
(CHEMBL3885288)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1nn2cc(nc2s1)-c1ccccc1
Show InChI InChI=1S/C16H12N4O2S2/c17-24(21,22)13-8-6-12(7-9-13)15-19-20-10-14(18-16(20)23-15)11-4-2-1-3-5-11/h1-10H,(H2,17,21,22)
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4.10n/an/an/an/an/an/an/an/a



Kurukshetra University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human membrane bound carbonic anhydrase 12 by stopped-flow CO2 hydration assay


Bioorg Med Chem 25: 1286-1293 (2017)


Article DOI: 10.1016/j.bmc.2016.12.047
BindingDB Entry DOI: 10.7270/Q2222WSR
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50049520
PNG
(CHEMBL3314185)
Show SMILES COC(=O)C(CCCCNC(=O)OCc1ccccc1)NC(=O)c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1/C22H27N3O7S/c1-31-21(27)19(25-20(26)17-10-12-18(13-11-17)33(23,29)30)9-5-6-14-24-22(28)32-15-16-7-3-2-4-8-16/h2-4,7-8,10-13,19H,5-6,9,14-15H2,1H3,(H,24,28)(H,25,26)(H2,23,29,30)
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4.40n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydration assay


ACS Med Chem Lett 5: 826-30 (2014)


Article DOI: 10.1021/ml500192a
BindingDB Entry DOI: 10.7270/Q27P912D
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50049520
PNG
(CHEMBL3314185)
Show SMILES COC(=O)C(CCCCNC(=O)OCc1ccccc1)NC(=O)c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1/C22H27N3O7S/c1-31-21(27)19(25-20(26)17-10-12-18(13-11-17)33(23,29)30)9-5-6-14-24-22(28)32-15-16-7-3-2-4-8-16/h2-4,7-8,10-13,19H,5-6,9,14-15H2,1H3,(H,24,28)(H,25,26)(H2,23,29,30)
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4.40n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay


Bioorg Med Chem Lett 24: 4006-10 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.024
BindingDB Entry DOI: 10.7270/Q2SX6FVX
More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50261597
PNG
(CHEMBL4100843)
Show SMILES COc1ccc(\C=C\C(=O)Nc2ccc(cc2)S(N)(=O)=O)c(F)c1
Show InChI InChI=1S/C16H15FN2O4S/c1-23-13-6-2-11(15(17)10-13)3-9-16(20)19-12-4-7-14(8-5-12)24(18,21)22/h2-10H,1H3,(H,19,20)(H2,18,21,22)/b9-3+
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4.5n/an/an/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase-2 preincubated for 10 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 25: 5726-5732 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50261606
PNG
(CHEMBL4089760)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)\C=C\c2ccccc2OC(F)F)cc1
Show InChI InChI=1S/C16H14F2N2O4S/c17-16(18)24-14-4-2-1-3-11(14)5-10-15(21)20-12-6-8-13(9-7-12)25(19,22)23/h1-10,16H,(H,20,21)(H2,19,22,23)/b10-5+
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4.60n/an/an/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase-12 preincubated for 10 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 25: 5726-5732 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50261597
PNG
(CHEMBL4100843)
Show SMILES COc1ccc(\C=C\C(=O)Nc2ccc(cc2)S(N)(=O)=O)c(F)c1
Show InChI InChI=1S/C16H15FN2O4S/c1-23-13-6-2-11(15(17)10-13)3-9-16(20)19-12-4-7-14(8-5-12)24(18,21)22/h2-10H,1H3,(H,19,20)(H2,18,21,22)/b9-3+
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4.90n/an/an/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase-12 preincubated for 10 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 25: 5726-5732 (2017)

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


(Homo sapiens (Human))
BDBM50261605
PNG
(CHEMBL4063412)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)\C=C\c2ccc(OC(F)(F)F)cc2)cc1
Show InChI InChI=1S/C16H13F3N2O4S/c17-16(18,19)25-13-6-1-11(2-7-13)3-10-15(22)21-12-4-8-14(9-5-12)26(20,23)24/h1-10H,(H,21,22)(H2,20,23,24)/b10-3+
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4.90n/an/an/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase-9 preincubated for 10 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 25: 5726-5732 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50261596
PNG
(CHEMBL4072219)
Show SMILES CC(C)Oc1ccc(\C=C\C(=O)Nc2ccc(cc2)S(N)(=O)=O)cc1
Show InChI InChI=1S/C18H20N2O4S/c1-13(2)24-16-8-3-14(4-9-16)5-12-18(21)20-15-6-10-17(11-7-15)25(19,22)23/h3-13H,1-2H3,(H,20,21)(H2,19,22,23)/b12-5+
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4.90n/an/an/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase-12 preincubated for 10 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 25: 5726-5732 (2017)

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


(Homo sapiens (Human))
BDBM50261600
PNG
(CHEMBL4098830)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)\C=C\c2ccc(F)cc2)cc1
Show InChI InChI=1S/C15H13FN2O3S/c16-12-4-1-11(2-5-12)3-10-15(19)18-13-6-8-14(9-7-13)22(17,20)21/h1-10H,(H,18,19)(H2,17,20,21)/b10-3+
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5n/an/an/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase-2 preincubated for 10 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 25: 5726-5732 (2017)

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


(Homo sapiens (Human))
BDBM50261605
PNG
(CHEMBL4063412)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)\C=C\c2ccc(OC(F)(F)F)cc2)cc1
Show InChI InChI=1S/C16H13F3N2O4S/c17-16(18,19)25-13-6-1-11(2-7-13)3-10-15(22)21-12-4-8-14(9-5-12)26(20,23)24/h1-10H,(H,21,22)(H2,20,23,24)/b10-3+
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5.10n/an/an/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase-2 preincubated for 10 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 25: 5726-5732 (2017)

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


(Homo sapiens (Human))
BDBM50261595
PNG
(CHEMBL4097494)
Show SMILES COc1ccc(\C=C\C(=O)Nc2ccc(cc2)S(N)(=O)=O)cc1
Show InChI InChI=1S/C16H16N2O4S/c1-22-14-7-2-12(3-8-14)4-11-16(19)18-13-5-9-15(10-6-13)23(17,20)21/h2-11H,1H3,(H,18,19)(H2,17,20,21)/b11-4+
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5.30n/an/an/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase-9 preincubated for 10 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 25: 5726-5732 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(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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5.70n/an/an/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase-12 preincubated for 10 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 25: 5726-5732 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(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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5.70n/an/an/an/an/an/an/an/a



Kurukshetra University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human membrane bound carbonic anhydrase 12 by stopped-flow CO2 hydration assay


Bioorg Med Chem 25: 1286-1293 (2017)


Article DOI: 10.1016/j.bmc.2016.12.047
BindingDB Entry DOI: 10.7270/Q2222WSR
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50049514
PNG
(CHEMBL3314183)
Show SMILES CC(C)(C)OC(=O)NCCCC(=O)Nc1cccc(c1)S(N)(=O)=O
Show InChI InChI=1S/C15H23N3O5S/c1-15(2,3)23-14(20)17-9-5-8-13(19)18-11-6-4-7-12(10-11)24(16,21)22/h4,6-7,10H,5,8-9H2,1-3H3,(H,17,20)(H,18,19)(H2,16,21,22)
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5.90n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay


Bioorg Med Chem Lett 24: 4006-10 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.024
BindingDB Entry DOI: 10.7270/Q2SX6FVX
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50049514
PNG
(CHEMBL3314183)
Show SMILES CC(C)(C)OC(=O)NCCCC(=O)Nc1cccc(c1)S(N)(=O)=O
Show InChI InChI=1S/C15H23N3O5S/c1-15(2,3)23-14(20)17-9-5-8-13(19)18-11-6-4-7-12(10-11)24(16,21)22/h4,6-7,10H,5,8-9H2,1-3H3,(H,17,20)(H,18,19)(H2,16,21,22)
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5.90n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydration assay


ACS Med Chem Lett 5: 826-30 (2014)


Article DOI: 10.1021/ml500192a
BindingDB Entry DOI: 10.7270/Q27P912D
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM81920
PNG
(p-Hydroxy-benzene derivative, 3a)
Show SMILES NS(=O)(=O)c1ccc(O)cc1
Show InChI InChI=1S/C6H7NO3S/c7-11(9,10)6-3-1-5(8)2-4-6/h1-4,8H,(H2,7,9,10)
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6n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human Carbonic anhydrase1 using CO2 as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 24: 1115-20 (2016)


Article DOI: 10.1016/j.bmc.2016.01.037
BindingDB Entry DOI: 10.7270/Q26W9CXH
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM10870
PNG
(2-N-(4-aminobenzene)-1,3,4-thiadiazole-2,5-disulfo...)
Show SMILES Nc1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C8H9N5O4S3/c9-5-1-3-6(4-2-5)20(16,17)13-7-11-12-8(18-7)19(10,14)15/h1-4H,9H2,(H,11,13)(H2,10,14,15)
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6n/an/an/an/an/an/an/an/a



Universit£ degliStudi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 1 by stopped flow CO2 hydrase assay


Bioorg Med Chem 23: 1728-34 (2015)


Article DOI: 10.1016/j.bmc.2015.02.045
BindingDB Entry DOI: 10.7270/Q22R3T9X
More data for this
Ligand-Target Pair
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