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Compile Data Set for Download or QSAR

Found 798 hits with Last Name = 'peat' and Initial = 'ts'   
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


(Homo sapiens (Human))
BDBM50513286
PNG
(CHEMBL4470319)
Show SMILES NS(=O)(=O)c1ccc(C[Se]c2ccc(NC(=O)CN3C(=O)NC4(CCCCC4)C3=O)cc2)cc1
Show InChI InChI=1S/C23H26N4O5SSe/c24-33(31,32)18-8-4-16(5-9-18)15-34-19-10-6-17(7-11-19)25-20(28)14-27-21(29)23(26-22(27)30)12-2-1-3-13-23/h4-11H,1-3,12-15H2,(H,25,28)(H,26,30)(H2,24,31,32)
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0.200n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay


Eur J Med Chem 177: 188-197 (2019)


Article DOI: null
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50341392
PNG
(CHEMBL4171524)
Show SMILES NS(=O)(=O)c1ccc([Se]C2CCCCC2)cc1
Show InChI InChI=1S/C12H17NO2SSe/c13-16(14,15)10-6-8-12(9-7-10)17-11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H2,13,14,15)
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0.240n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 7 after 15 mins by stopped flow carbon dioxide hydration assay


ACS Med Chem Lett 9: 462-467 (2018)


Article DOI: null
BindingDB Entry DOI: 10.7270/Q2319ZFQ
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50341395
PNG
(CHEMBL4175369)
Show SMILES NS(=O)(=O)c1ccc([Se]CC#C)cc1
Show InChI InChI=1S/C9H9NO2SSe/c1-2-7-14-9-5-3-8(4-6-9)13(10,11)12/h1,3-6H,7H2,(H2,10,11,12)
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0.25n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 7 after 15 mins by stopped flow carbon dioxide hydration assay


ACS Med Chem Lett 9: 462-467 (2018)


Article DOI: null
BindingDB Entry DOI: 10.7270/Q2319ZFQ
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50341389
PNG
(CHEMBL4164747)
Show SMILES NS(=O)(=O)c1ccc([Se]CC=C)cc1
Show InChI InChI=1S/C9H11NO2SSe/c1-2-7-14-9-5-3-8(4-6-9)13(10,11)12/h2-6H,1,7H2,(H2,10,11,12)
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0.270n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 7 after 15 mins by stopped flow carbon dioxide hydration assay


ACS Med Chem Lett 9: 462-467 (2018)


Article DOI: null
BindingDB Entry DOI: 10.7270/Q2319ZFQ
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50341393
PNG
(CHEMBL4165154)
Show SMILES CC(C)[Se]c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C9H13NO2SSe/c1-7(2)14-9-5-3-8(4-6-9)13(10,11)12/h3-7H,1-2H3,(H2,10,11,12)
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0.280n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 7 after 15 mins by stopped flow carbon dioxide hydration assay


ACS Med Chem Lett 9: 462-467 (2018)


Article DOI: null
BindingDB Entry DOI: 10.7270/Q2319ZFQ
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50341388
PNG
(CHEMBL4159208)
Show SMILES NS(=O)(=O)c1ccc([Se]CCc2ccccc2)cc1
Show InChI InChI=1S/C14H15NO2SSe/c15-18(16,17)13-6-8-14(9-7-13)19-11-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H2,15,16,17)
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0.310n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 7 after 15 mins by stopped flow carbon dioxide hydration assay


ACS Med Chem Lett 9: 462-467 (2018)


Article DOI: null
BindingDB Entry DOI: 10.7270/Q2319ZFQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50527096
PNG
(CHEMBL4558452)
Show SMILES CC(=O)C(=C/c1ccccc1Cl)\C(=O)Nc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C17H15ClN2O4S/c1-11(21)15(10-12-4-2-3-5-16(12)18)17(22)20-13-6-8-14(9-7-13)25(19,23)24/h2-10H,1H3,(H,20,22)(H2,19,23,24)/b15-10+
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0.360n/an/an/an/an/an/an/an/a



University of Wollongong

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 2 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flo...


J Med Chem 63: 3317-3326 (2020)


Article DOI: null
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50341394
PNG
(CHEMBL4171921)
Show SMILES CCCCC[Se]c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C11H17NO2SSe/c1-2-3-4-9-16-11-7-5-10(6-8-11)15(12,13)14/h5-8H,2-4,9H2,1H3,(H2,12,13,14)
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0.380n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 7 after 15 mins by stopped flow carbon dioxide hydration assay


ACS Med Chem Lett 9: 462-467 (2018)


Article DOI: null
BindingDB Entry DOI: 10.7270/Q2319ZFQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50515558
PNG
(CHEMBL4535036)
Show SMILES NS(=O)(=O)c1ccc(OCC(O)C[Te]c2ccccc2)cc1
Show InChI InChI=1S/C15H17NO4STe/c16-21(18,19)14-8-6-13(7-9-14)20-10-12(17)11-22-15-4-2-1-3-5-15/h1-9,12,17H,10-11H2,(H2,16,18,19)
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0.420n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay


Eur J Med Chem 181: (2019)


Article DOI: null
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50527087
PNG
(CHEMBL4450169)
Show SMILES COc1ccc(\C=C(/C(C)=O)C(=O)Nc2ccc(cc2)S(N)(=O)=O)cc1
Show InChI InChI=1S/C18H18N2O5S/c1-12(21)17(11-13-3-7-15(25-2)8-4-13)18(22)20-14-5-9-16(10-6-14)26(19,23)24/h3-11H,1-2H3,(H,20,22)(H2,19,23,24)/b17-11+
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0.450n/an/an/an/an/an/an/an/a



University of Wollongong

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 2 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flo...


J Med Chem 63: 3317-3326 (2020)


Article DOI: null
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50408526
PNG
(CHEMBL4163381)
Show SMILES CC(=O)Oc1ccccc1C(=O)Nc1ccc([Se]Cc2ccc(cc2)S(N)(=O)=O)cc1
Show InChI InChI=1S/C22H20N2O5SSe/c1-15(25)29-21-5-3-2-4-20(21)22(26)24-17-8-12-19(13-9-17)31-14-16-6-10-18(11-7-16)30(23,27)28/h2-13H,14H2,1H3,(H,24,26)(H2,23,27,28)
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0.540n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay


Eur J Med Chem 154: 210-219 (2018)


Article DOI: null
BindingDB Entry DOI: 10.7270/Q2VX0K2M
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50515559
PNG
(CHEMBL4435078)
Show SMILES Cc1ccc([Te]CC(O)COc2ccc(cc2)S(N)(=O)=O)cc1
Show InChI InChI=1S/C16H19NO4STe/c1-12-2-8-16(9-3-12)23-11-13(18)10-21-14-4-6-15(7-5-14)22(17,19)20/h2-9,13,18H,10-11H2,1H3,(H2,17,19,20)
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0.560n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay


Eur J Med Chem 181: (2019)


Article DOI: null
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50527086
PNG
(CHEMBL4458973)
Show SMILES CC(=O)C(=C/c1ccc(Cl)cc1)\C(=O)Nc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C17H15ClN2O4S/c1-11(21)16(10-12-2-4-13(18)5-3-12)17(22)20-14-6-8-15(9-7-14)25(19,23)24/h2-10H,1H3,(H,20,22)(H2,19,23,24)/b16-10+
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0.610n/an/an/an/an/an/an/an/a



University of Wollongong

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 2 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flo...


J Med Chem 63: 3317-3326 (2020)


Article DOI: null
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50515564
PNG
(CHEMBL4535469)
Show SMILES NS(=O)(=O)c1ccc(OCC(O)C[Te]CC(O)COc2ccc(cc2)S(N)(=O)=O)cc1
Show InChI InChI=1S/C18H24N2O8S2Te/c19-29(23,24)17-5-1-15(2-6-17)27-9-13(21)11-31-12-14(22)10-28-16-3-7-18(8-4-16)30(20,25)26/h1-8,13-14,21-22H,9-12H2,(H2,19,23,24)(H2,20,25,26)
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0.620n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay


Eur J Med Chem 181: (2019)


Article DOI: null
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50515563
PNG
(CHEMBL4436769)
Show SMILES Cc1ccccc1[Te]CC(O)COc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C16H19NO4STe/c1-12-4-2-3-5-16(12)23-11-13(18)10-21-14-6-8-15(9-7-14)22(17,19)20/h2-9,13,18H,10-11H2,1H3,(H2,17,19,20)
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0.640n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay


Eur J Med Chem 181: (2019)


Article DOI: null
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50513291
PNG
(CHEMBL4448793)
Show SMILES CC1CCCC2(C1)NC(=O)N(CC(=O)Nc1ccc([Se]Cc3ccc(cc3)S(N)(=O)=O)cc1)C2=O
Show InChI InChI=1S/C24H28N4O5SSe/c1-16-3-2-12-24(13-16)22(30)28(23(31)27-24)14-21(29)26-18-6-10-20(11-7-18)35-15-17-4-8-19(9-5-17)34(25,32)33/h4-11,16H,2-3,12-15H2,1H3,(H,26,29)(H,27,31)(H2,25,32,33)
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0.700n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay


Eur J Med Chem 177: 188-197 (2019)


Article DOI: null
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50513289
PNG
(CHEMBL4435918)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1
Show InChI InChI=1S/C15H18N4O5S/c16-25(23,24)11-5-3-10(4-6-11)17-12(20)9-19-13(21)15(18-14(19)22)7-1-2-8-15/h3-6H,1-2,7-9H2,(H,17,20)(H,18,22)(H2,16,23,24)
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0.700n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay


Eur J Med Chem 177: 188-197 (2019)


Article DOI: null
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50513283
PNG
(CHEMBL4534829)
Show SMILES CC1CCCC2(C1)NC(=O)N(CC(=O)NCCc1ccc(cc1)S(N)(=O)=O)C2=O
Show InChI InChI=1S/C19H26N4O5S/c1-13-3-2-9-19(11-13)17(25)23(18(26)22-19)12-16(24)21-10-8-14-4-6-15(7-5-14)29(20,27)28/h4-7,13H,2-3,8-12H2,1H3,(H,21,24)(H,22,26)(H2,20,27,28)
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0.700n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay


Eur J Med Chem 177: 188-197 (2019)


Article DOI: null
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50513285
PNG
(CHEMBL4553772)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1
Show InChI InChI=1S/C19H26N4O5S/c20-29(27,28)15-7-5-14(6-8-15)9-12-21-16(24)13-23-17(25)19(22-18(23)26)10-3-1-2-4-11-19/h5-8H,1-4,9-13H2,(H,21,24)(H,22,26)(H2,20,27,28)
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0.710n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay


Eur J Med Chem 177: 188-197 (2019)


Article DOI: null
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50515563
PNG
(CHEMBL4436769)
Show SMILES Cc1ccccc1[Te]CC(O)COc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C16H19NO4STe/c1-12-4-2-3-5-16(12)23-11-13(18)10-21-14-6-8-15(9-7-14)22(17,19)20/h2-9,13,18H,10-11H2,1H3,(H2,17,19,20)
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0.720n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 7 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay


Eur J Med Chem 181: (2019)


Article DOI: null
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50341391
PNG
(CHEMBL4163634)
Show SMILES COCC[Se]c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C9H13NO3SSe/c1-13-6-7-15-9-4-2-8(3-5-9)14(10,11)12/h2-5H,6-7H2,1H3,(H2,10,11,12)
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0.770n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 7 after 15 mins by stopped flow carbon dioxide hydration assay


ACS Med Chem Lett 9: 462-467 (2018)


Article DOI: null
BindingDB Entry DOI: 10.7270/Q2319ZFQ
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50515558
PNG
(CHEMBL4535036)
Show SMILES NS(=O)(=O)c1ccc(OCC(O)C[Te]c2ccccc2)cc1
Show InChI InChI=1S/C15H17NO4STe/c16-21(18,19)14-8-6-13(7-9-14)20-10-12(17)11-22-15-4-2-1-3-5-15/h1-9,12,17H,10-11H2,(H2,16,18,19)
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0.780n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 7 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay


Eur J Med Chem 181: (2019)


Article DOI: null
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50092612
PNG
(CHEMBL3586274)
Show SMILES NS(=O)(=O)CCNC(=O)C(\Cc1ccc(O)c(Br)c1)=N\O
Show InChI InChI=1S/C11H14BrN3O5S/c12-8-5-7(1-2-10(8)16)6-9(15-18)11(17)14-3-4-21(13,19)20/h1-2,5,16,18H,3-4,6H2,(H,14,17)(H2,13,19,20)/b15-9+
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0.790n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia coli BL21 (DE3) by stopped-flow CO2 hydration assay


J Med Chem 59: 5462-70 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00443
BindingDB Entry DOI: 10.7270/Q2TF0084
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50513293
PNG
(CHEMBL4471521)
Show SMILES CC1CCCC2(C1)NC(=O)N(CC(=O)Nc1ccc(cc1)S(N)(=O)=O)C2=O
Show InChI InChI=1S/C17H22N4O5S/c1-11-3-2-8-17(9-11)15(23)21(16(24)20-17)10-14(22)19-12-4-6-13(7-5-12)27(18,25)26/h4-7,11H,2-3,8-10H2,1H3,(H,19,22)(H,20,24)(H2,18,25,26)
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0.800n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay


Eur J Med Chem 177: 188-197 (2019)


Article DOI: null
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50513289
PNG
(CHEMBL4435918)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1
Show InChI InChI=1S/C15H18N4O5S/c16-25(23,24)11-5-3-10(4-6-11)17-12(20)9-19-13(21)15(18-14(19)22)7-1-2-8-15/h3-6H,1-2,7-9H2,(H,17,20)(H,18,22)(H2,16,23,24)
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0.800n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay


Eur J Med Chem 177: 188-197 (2019)


Article DOI: null
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50515564
PNG
(CHEMBL4535469)
Show SMILES NS(=O)(=O)c1ccc(OCC(O)C[Te]CC(O)COc2ccc(cc2)S(N)(=O)=O)cc1
Show InChI InChI=1S/C18H24N2O8S2Te/c19-29(23,24)17-5-1-15(2-6-17)27-9-13(21)11-31-12-14(22)10-28-16-3-7-18(8-4-16)30(20,25)26/h1-8,13-14,21-22H,9-12H2,(H2,19,23,24)(H2,20,25,26)
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0.800n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 7 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay


Eur J Med Chem 181: (2019)


Article DOI: null
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50513282
PNG
(CHEMBL4473062)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1
Show InChI InChI=1S/C17H22N4O5S/c18-27(25,26)13-7-5-12(6-8-13)19-14(22)11-21-15(23)17(20-16(21)24)9-3-1-2-4-10-17/h5-8H,1-4,9-11H2,(H,19,22)(H,20,24)(H2,18,25,26)
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0.800n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay


Eur J Med Chem 177: 188-197 (2019)


Article DOI: null
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50408526
PNG
(CHEMBL4163381)
Show SMILES CC(=O)Oc1ccccc1C(=O)Nc1ccc([Se]Cc2ccc(cc2)S(N)(=O)=O)cc1
Show InChI InChI=1S/C22H20N2O5SSe/c1-15(25)29-21-5-3-2-4-20(21)22(26)24-17-8-12-19(13-9-17)31-14-16-6-10-18(11-7-16)30(23,27)28/h2-13H,14H2,1H3,(H,24,26)(H2,23,27,28)
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0.930n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay


Eur J Med Chem 154: 210-219 (2018)


Article DOI: null
BindingDB Entry DOI: 10.7270/Q2VX0K2M
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50408524
PNG
(CHEMBL4174088)
Show SMILES NS(=O)(=O)c1ccc(C[Se]c2ccc(NC(=S)Nc3ccc(c(c3)C(O)=O)-c3c4ccc(O)cc4oc4cc(=O)ccc34)cc2)cc1
Show InChI InChI=1S/C34H25N3O7S2Se/c35-46(42,43)24-8-1-19(2-9-24)18-47-25-10-3-20(4-11-25)36-34(45)37-21-5-12-26(29(15-21)33(40)41)32-27-13-6-22(38)16-30(27)44-31-17-23(39)7-14-28(31)32/h1-17,38H,18H2,(H,40,41)(H2,35,42,43)(H2,36,37,45)
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0.940n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay


Eur J Med Chem 154: 210-219 (2018)


Article DOI: null
BindingDB Entry DOI: 10.7270/Q2VX0K2M
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50408531
PNG
(CHEMBL4166037)
Show SMILES NS(=O)(=O)c1ccc(C[Se]C#N)cc1
Show InChI InChI=1S/C8H8N2O2SSe/c9-6-14-5-7-1-3-8(4-2-7)13(10,11)12/h1-4H,5H2,(H2,10,11,12)
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0.970n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay


Eur J Med Chem 154: 210-219 (2018)


Article DOI: null
BindingDB Entry DOI: 10.7270/Q2VX0K2M
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50513282
PNG
(CHEMBL4473062)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1
Show InChI InChI=1S/C17H22N4O5S/c18-27(25,26)13-7-5-12(6-8-13)19-14(22)11-21-15(23)17(20-16(21)24)9-3-1-2-4-10-17/h5-8H,1-4,9-11H2,(H,19,22)(H,20,24)(H2,18,25,26)
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1.20n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay


Eur J Med Chem 177: 188-197 (2019)


Article DOI: null
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50513292
PNG
(CHEMBL4541654)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)cc1
Show InChI InChI=1S/C16H20N4O5S/c17-26(24,25)12-6-4-11(5-7-12)18-13(21)10-20-14(22)16(19-15(20)23)8-2-1-3-9-16/h4-7H,1-3,8-10H2,(H,18,21)(H,19,23)(H2,17,24,25)
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1.30n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay


Eur J Med Chem 177: 188-197 (2019)


Article DOI: null
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50513290
PNG
(CHEMBL4444589)
Show SMILES NS(=O)(=O)c1ccc(CNC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1
Show InChI InChI=1S/C16H20N4O5S/c17-26(24,25)12-5-3-11(4-6-12)9-18-13(21)10-20-14(22)16(19-15(20)23)7-1-2-8-16/h3-6H,1-2,7-10H2,(H,18,21)(H,19,23)(H2,17,24,25)
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1.5n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay


Eur J Med Chem 177: 188-197 (2019)


Article DOI: null
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50513293
PNG
(CHEMBL4471521)
Show SMILES CC1CCCC2(C1)NC(=O)N(CC(=O)Nc1ccc(cc1)S(N)(=O)=O)C2=O
Show InChI InChI=1S/C17H22N4O5S/c1-11-3-2-8-17(9-11)15(23)21(16(24)20-17)10-14(22)19-12-4-6-13(7-5-12)27(18,25)26/h4-7,11H,2-3,8-10H2,1H3,(H,19,22)(H,20,24)(H2,18,25,26)
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1.5n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay


Eur J Med Chem 177: 188-197 (2019)


Article DOI: null
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50408243
PNG
(CHEMBL4167276)
Show SMILES Nc1ccc([Se]Cc2ccc(cc2)S(N)(=O)=O)cc1
Show InChI InChI=1S/C13H14N2O2SSe/c14-11-3-7-13(8-4-11)19-9-10-1-5-12(6-2-10)18(15,16)17/h1-8H,9,14H2,(H2,15,16,17)
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1.5n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay


Eur J Med Chem 154: 210-219 (2018)


Article DOI: null
BindingDB Entry DOI: 10.7270/Q2VX0K2M
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50515559
PNG
(CHEMBL4435078)
Show SMILES Cc1ccc([Te]CC(O)COc2ccc(cc2)S(N)(=O)=O)cc1
Show InChI InChI=1S/C16H19NO4STe/c1-12-2-8-16(9-3-12)23-11-13(18)10-21-14-4-6-15(7-5-14)22(17,19)20/h2-9,13,18H,10-11H2,1H3,(H2,17,19,20)
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1.70n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay


Eur J Med Chem 181: (2019)


Article DOI: null
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50092612
PNG
(CHEMBL3586274)
Show SMILES NS(=O)(=O)CCNC(=O)C(\Cc1ccc(O)c(Br)c1)=N\O
Show InChI InChI=1S/C11H14BrN3O5S/c12-8-5-7(1-2-10(8)16)6-9(15-18)11(17)14-3-4-21(13,19)20/h1-2,5,16,18H,3-4,6H2,(H,14,17)(H2,13,19,20)/b15-9+
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1.70n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 7 expressed in Escherichia coli BL21 (DE3) by stopped-flow CO2 hydration assay


J Med Chem 59: 5462-70 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00443
BindingDB Entry DOI: 10.7270/Q2TF0084
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50408534
PNG
(CHEMBL4162595)
Show SMILES NS(=O)(=O)c1ccc([Se]Cc2ccccc2)cc1
Show InChI InChI=1S/C13H13NO2SSe/c14-17(15,16)12-6-8-13(9-7-12)18-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,14,15,16)
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1.80n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay


Eur J Med Chem 154: 210-219 (2018)


Article DOI: null
BindingDB Entry DOI: 10.7270/Q2VX0K2M
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50457328
PNG
(CHEMBL4204740)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=[Se])Nc2ccc(Br)cc2)cc1
Show InChI InChI=1S/C15H16BrN3O2SSe/c16-12-3-5-13(6-4-12)19-15(23)18-10-9-11-1-7-14(8-2-11)22(17,20)21/h1-8H,9-10H2,(H2,17,20,21)(H2,18,19,23)
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1.80n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stoppe...


ACS Med Chem Lett 8: 963-968 (2017)


Article DOI: null
BindingDB Entry DOI: 10.7270/Q2TT4TKD
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50341387
PNG
(CHEMBL4161324)
Show SMILES CC#CC[Se]c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C10H11NO2SSe/c1-2-3-8-15-10-6-4-9(5-7-10)14(11,12)13/h4-7H,8H2,1H3,(H2,11,12,13)
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2n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 7 after 15 mins by stopped flow carbon dioxide hydration assay


ACS Med Chem Lett 9: 462-467 (2018)


Article DOI: null
BindingDB Entry DOI: 10.7270/Q2319ZFQ
More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50341387
PNG
(CHEMBL4161324)
Show SMILES CC#CC[Se]c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C10H11NO2SSe/c1-2-3-8-15-10-6-4-9(5-7-10)14(11,12)13/h4-7H,8H2,1H3,(H2,11,12,13)
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2.20n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 after 15 mins by stopped flow carbon dioxide hydration assay


ACS Med Chem Lett 9: 462-467 (2018)


Article DOI: null
BindingDB Entry DOI: 10.7270/Q2319ZFQ
More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50341393
PNG
(CHEMBL4165154)
Show SMILES CC(C)[Se]c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C9H13NO2SSe/c1-7(2)14-9-5-3-8(4-6-9)13(10,11)12/h3-7H,1-2H3,(H2,10,11,12)
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2.40n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 after 15 mins by stopped flow carbon dioxide hydration assay


ACS Med Chem Lett 9: 462-467 (2018)


Article DOI: null
BindingDB Entry DOI: 10.7270/Q2319ZFQ
More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50341396
PNG
(CHEMBL4176433)
Show SMILES NS(=O)(=O)c1ccc([Se]CCO)cc1
Show InChI InChI=1S/C8H11NO3SSe/c9-13(11,12)7-1-3-8(4-2-7)14-6-5-10/h1-4,10H,5-6H2,(H2,9,11,12)
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2.40n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 after 15 mins by stopped flow carbon dioxide hydration assay


ACS Med Chem Lett 9: 462-467 (2018)


Article DOI: null
BindingDB Entry DOI: 10.7270/Q2319ZFQ
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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2.5n/an/an/an/an/an/an/an/a



University of Wollongong

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 7 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flo...


J Med Chem 63: 3317-3326 (2020)


Article DOI: null
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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2.5n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay


Eur J Med Chem 154: 210-219 (2018)


Article DOI: null
BindingDB Entry DOI: 10.7270/Q2VX0K2M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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2.5n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 7 after 15 mins by stopped flow carbon dioxide hydration assay


ACS Med Chem Lett 9: 462-467 (2018)


Article DOI: null
BindingDB Entry DOI: 10.7270/Q2319ZFQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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2.5n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay


Eur J Med Chem 177: 188-197 (2019)


Article DOI: null
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 7


(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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2.5n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 7 expressed in Escherichia coli BL21 (DE3) by stopped-flow CO2 hydration assay


J Med Chem 59: 5462-70 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00443
BindingDB Entry DOI: 10.7270/Q2TF0084
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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2.5n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 7 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay


Eur J Med Chem 181: (2019)


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


(Homo sapiens (Human))
BDBM50341392
PNG
(CHEMBL4171524)
Show SMILES NS(=O)(=O)c1ccc([Se]C2CCCCC2)cc1
Show InChI InChI=1S/C12H17NO2SSe/c13-16(14,15)10-6-8-12(9-7-10)17-11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H2,13,14,15)
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2.60n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 after 15 mins by stopped flow carbon dioxide hydration assay


ACS Med Chem Lett 9: 462-467 (2018)


Article DOI: null
BindingDB Entry DOI: 10.7270/Q2319ZFQ
More data for this
Ligand-Target Pair
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