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Compile Data Set for Download or QSAR

Found 355 hits with Last Name = 'gratteri' and Initial = 'p'   
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 2


(Homo sapiens (Human))
BDBM50197809
PNG
(CHEMBL3908714)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1cc(CNc2ccccc2)nn1
Show InChI InChI=1S/C15H15N5O2S/c16-23(21,22)15-8-6-14(7-9-15)20-11-13(18-19-20)10-17-12-4-2-1-3-5-12/h1-9,11,17H,10H2,(H2,16,21,22)
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0.830n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 pre-incubated for 15 mins by stopped flow carbon dioxide hydrase assay


J Med Chem 59: 10692-10704 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01389
BindingDB Entry DOI: 10.7270/Q2Q81G1H
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50197810
PNG
(CHEMBL3899660)
Show SMILES NS(=O)(=O)c1ccc(OCc2cn(nn2)-c2ccc(O)cc2)cc1
Show InChI InChI=1S/C15H14N4O4S/c16-24(21,22)15-7-5-14(6-8-15)23-10-11-9-19(18-17-11)12-1-3-13(20)4-2-12/h1-9,20H,10H2,(H2,16,21,22)
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1n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 pre-incubated for 15 mins by stopped flow carbon dioxide hydrase assay


J Med Chem 59: 10692-10704 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01389
BindingDB Entry DOI: 10.7270/Q2Q81G1H
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50197818
PNG
(CHEMBL3944032)
Show SMILES COc1ccc(OCc2cn(nn2)-c2ccc(cc2)S(N)(=O)=O)cc1
Show InChI InChI=1S/C16H16N4O4S/c1-23-14-4-6-15(7-5-14)24-11-12-10-20(19-18-12)13-2-8-16(9-3-13)25(17,21)22/h2-10H,11H2,1H3,(H2,17,21,22)
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1n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 pre-incubated for 15 mins by stopped flow carbon dioxide hydrase assay


J Med Chem 59: 10692-10704 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01389
BindingDB Entry DOI: 10.7270/Q2Q81G1H
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50197816
PNG
(CHEMBL3918252)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1cc(COc2ccccc2)nn1
Show InChI InChI=1S/C15H14N4O3S/c16-23(20,21)15-8-6-13(7-9-15)19-10-12(17-18-19)11-22-14-4-2-1-3-5-14/h1-10H,11H2,(H2,16,20,21)
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1n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 pre-incubated for 15 mins by stopped flow carbon dioxide hydrase assay


J Med Chem 59: 10692-10704 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01389
BindingDB Entry DOI: 10.7270/Q2Q81G1H
More data for this
Ligand-Target Pair
Nischarin


(RAT)
BDBM50091345
PNG
(CHEMBL2092861)
Show SMILES C[C@@H](Cc1ccccc1)C1=NCCN1
Show InChI InChI=1/C12H16N2/c1-10(12-13-7-8-14-12)9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,13,14)/t10-/s2
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1.10n/an/an/an/an/an/an/an/a



University of Camerino

Curated by ChEMBL


Assay Description
Displacement of [125I]-p-iodoclonidin from I1-imidazoline receptor in rat PC12 cell membranes


ACS Med Chem Lett 6: 496-501 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00115
BindingDB Entry DOI: 10.7270/Q20C4XGC
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50197821
PNG
(CHEMBL3909323)
Show SMILES COc1cccc(OCc2cn(nn2)-c2ccc(cc2)S(N)(=O)=O)c1
Show InChI InChI=1S/C16H16N4O4S/c1-23-14-3-2-4-15(9-14)24-11-12-10-20(19-18-12)13-5-7-16(8-6-13)25(17,21)22/h2-10H,11H2,1H3,(H2,17,21,22)
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1.10n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 pre-incubated for 15 mins by stopped flow carbon dioxide hydrase assay


J Med Chem 59: 10692-10704 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01389
BindingDB Entry DOI: 10.7270/Q2Q81G1H
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50197815
PNG
(CHEMBL3917661)
Show SMILES NS(=O)(=O)c1ccc(OCc2cn(nn2)-c2ccccc2)cc1
Show InChI InChI=1S/C15H14N4O3S/c16-23(20,21)15-8-6-14(7-9-15)22-11-12-10-19(18-17-12)13-4-2-1-3-5-13/h1-10H,11H2,(H2,16,20,21)
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1.10n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 pre-incubated for 15 mins by stopped flow carbon dioxide hydrase assay


J Med Chem 59: 10692-10704 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01389
BindingDB Entry DOI: 10.7270/Q2Q81G1H
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50197809
PNG
(CHEMBL3908714)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1cc(CNc2ccccc2)nn1
Show InChI InChI=1S/C15H15N5O2S/c16-23(21,22)15-8-6-14(7-9-15)20-11-13(18-19-20)10-17-12-4-2-1-3-5-12/h1-9,11,17H,10H2,(H2,16,21,22)
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1.10n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 pre-incubated for 15 mins by stopped flow carbon dioxide hydrase assay


J Med Chem 59: 10692-10704 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01389
BindingDB Entry DOI: 10.7270/Q2Q81G1H
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50197816
PNG
(CHEMBL3918252)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1cc(COc2ccccc2)nn1
Show InChI InChI=1S/C15H14N4O3S/c16-23(20,21)15-8-6-13(7-9-15)19-10-12(17-18-19)11-22-14-4-2-1-3-5-14/h1-10H,11H2,(H2,16,20,21)
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1.10n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 pre-incubated for 15 mins by stopped flow carbon dioxide hydrase assay


J Med Chem 59: 10692-10704 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01389
BindingDB Entry DOI: 10.7270/Q2Q81G1H
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50197815
PNG
(CHEMBL3917661)
Show SMILES NS(=O)(=O)c1ccc(OCc2cn(nn2)-c2ccccc2)cc1
Show InChI InChI=1S/C15H14N4O3S/c16-23(20,21)15-8-6-14(7-9-15)22-11-12-10-19(18-17-12)13-4-2-1-3-5-13/h1-10H,11H2,(H2,16,20,21)
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1.20n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 pre-incubated for 15 mins by stopped flow carbon dioxide hydrase assay


J Med Chem 59: 10692-10704 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01389
BindingDB Entry DOI: 10.7270/Q2Q81G1H
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50197813
PNG
(CHEMBL3973519)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1cc(COc2cccnc2)nn1
Show InChI InChI=1S/C14H13N5O3S/c15-23(20,21)14-5-3-12(4-6-14)19-9-11(17-18-19)10-22-13-2-1-7-16-8-13/h1-9H,10H2,(H2,15,20,21)
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1.40n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 pre-incubated for 15 mins by stopped flow carbon dioxide hydrase assay


J Med Chem 59: 10692-10704 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01389
BindingDB Entry DOI: 10.7270/Q2Q81G1H
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50197821
PNG
(CHEMBL3909323)
Show SMILES COc1cccc(OCc2cn(nn2)-c2ccc(cc2)S(N)(=O)=O)c1
Show InChI InChI=1S/C16H16N4O4S/c1-23-14-3-2-4-15(9-14)24-11-12-10-20(19-18-12)13-5-7-16(8-6-13)25(17,21)22/h2-10H,11H2,1H3,(H2,17,21,22)
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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 pre-incubated for 15 mins by stopped flow carbon dioxide hydrase assay


J Med Chem 59: 10692-10704 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01389
BindingDB Entry DOI: 10.7270/Q2Q81G1H
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50197811
PNG
(CHEMBL3936646)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1cc(CSc2ccccc2)nn1
Show InChI InChI=1S/C15H14N4O2S2/c16-23(20,21)15-8-6-13(7-9-15)19-10-12(17-18-19)11-22-14-4-2-1-3-5-14/h1-10H,11H2,(H2,16,20,21)
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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 pre-incubated for 15 mins by stopped flow carbon dioxide hydrase assay


J Med Chem 59: 10692-10704 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01389
BindingDB Entry DOI: 10.7270/Q2Q81G1H
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50197819
PNG
(CHEMBL3979541)
Show SMILES Cc1cccc(OCc2cn(nn2)-c2ccc(cc2)S(N)(=O)=O)c1
Show InChI InChI=1S/C16H16N4O3S/c1-12-3-2-4-15(9-12)23-11-13-10-20(19-18-13)14-5-7-16(8-6-14)24(17,21)22/h2-10H,11H2,1H3,(H2,17,21,22)
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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 pre-incubated for 15 mins by stopped flow carbon dioxide hydrase assay


J Med Chem 59: 10692-10704 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01389
BindingDB Entry DOI: 10.7270/Q2Q81G1H
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50197816
PNG
(CHEMBL3918252)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1cc(COc2ccccc2)nn1
Show InChI InChI=1S/C15H14N4O3S/c16-23(20,21)15-8-6-13(7-9-15)19-10-12(17-18-19)11-22-14-4-2-1-3-5-14/h1-10H,11H2,(H2,16,20,21)
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2.10n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 pre-incubated for 15 mins by stopped flow carbon dioxide hydrase assay


J Med Chem 59: 10692-10704 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01389
BindingDB Entry DOI: 10.7270/Q2Q81G1H
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50197809
PNG
(CHEMBL3908714)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1cc(CNc2ccccc2)nn1
Show InChI InChI=1S/C15H15N5O2S/c16-23(21,22)15-8-6-14(7-9-15)20-11-13(18-19-20)10-17-12-4-2-1-3-5-12/h1-9,11,17H,10H2,(H2,16,21,22)
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2.20n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 pre-incubated for 15 mins by stopped flow carbon dioxide hydrase assay


J Med Chem 59: 10692-10704 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01389
BindingDB Entry DOI: 10.7270/Q2Q81G1H
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50197819
PNG
(CHEMBL3979541)
Show SMILES Cc1cccc(OCc2cn(nn2)-c2ccc(cc2)S(N)(=O)=O)c1
Show InChI InChI=1S/C16H16N4O3S/c1-12-3-2-4-15(9-12)23-11-13-10-20(19-18-13)14-5-7-16(8-6-14)24(17,21)22/h2-10H,11H2,1H3,(H2,17,21,22)
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2.30n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 pre-incubated for 15 mins by stopped flow carbon dioxide hydrase assay


J Med Chem 59: 10692-10704 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01389
BindingDB Entry DOI: 10.7270/Q2Q81G1H
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50197811
PNG
(CHEMBL3936646)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1cc(CSc2ccccc2)nn1
Show InChI InChI=1S/C15H14N4O2S2/c16-23(20,21)15-8-6-13(7-9-15)19-10-12(17-18-19)11-22-14-4-2-1-3-5-14/h1-10H,11H2,(H2,16,20,21)
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2.40n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 pre-incubated for 15 mins by stopped flow carbon dioxide hydrase assay


J Med Chem 59: 10692-10704 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01389
BindingDB Entry DOI: 10.7270/Q2Q81G1H
More data for this
Ligand-Target Pair
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



Kafrelsheikh University

Curated by ChEMBL


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


Eur J Med Chem 127: 521-530 (2017)


Article DOI: 10.1016/j.ejmech.2017.01.017
BindingDB Entry DOI: 10.7270/Q2862JPH
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50197815
PNG
(CHEMBL3917661)
Show SMILES NS(=O)(=O)c1ccc(OCc2cn(nn2)-c2ccccc2)cc1
Show InChI InChI=1S/C15H14N4O3S/c16-23(20,21)15-8-6-14(7-9-15)22-11-12-10-19(18-17-12)13-4-2-1-3-5-13/h1-10H,11H2,(H2,16,20,21)
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2.60n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 pre-incubated for 15 mins by stopped flow carbon dioxide hydrase assay


J Med Chem 59: 10692-10704 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01389
BindingDB Entry DOI: 10.7270/Q2Q81G1H
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50197814
PNG
(CHEMBL3890688)
Show SMILES NS(=O)(=O)c1ccc(OCc2cn(nn2)-c2ccc(F)cc2)cc1
Show InChI InChI=1S/C15H13FN4O3S/c16-11-1-3-13(4-2-11)20-9-12(18-19-20)10-23-14-5-7-15(8-6-14)24(17,21)22/h1-9H,10H2,(H2,17,21,22)
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2.60n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 pre-incubated for 15 mins by stopped flow carbon dioxide hydrase assay


J Med Chem 59: 10692-10704 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01389
BindingDB Entry DOI: 10.7270/Q2Q81G1H
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50197814
PNG
(CHEMBL3890688)
Show SMILES NS(=O)(=O)c1ccc(OCc2cn(nn2)-c2ccc(F)cc2)cc1
Show InChI InChI=1S/C15H13FN4O3S/c16-11-1-3-13(4-2-11)20-9-12(18-19-20)10-23-14-5-7-15(8-6-14)24(17,21)22/h1-9H,10H2,(H2,17,21,22)
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3.20n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 pre-incubated for 15 mins by stopped flow carbon dioxide hydrase assay


J Med Chem 59: 10692-10704 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01389
BindingDB Entry DOI: 10.7270/Q2Q81G1H
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50230939
PNG
(CHEMBL4067135)
Show SMILES Cc1ccc2NC(=O)\C(=N/CCc3ccc(cc3)S(N)(=O)=O)c2c1
Show InChI InChI=1S/C17H17N3O3S/c1-11-2-7-15-14(10-11)16(17(21)20-15)19-9-8-12-3-5-13(6-4-12)24(18,22)23/h2-7,10H,8-9H2,1H3,(H2,18,22,23)(H,19,20,21)
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4n/an/an/an/an/an/an/an/a



Kafrelsheikh University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 4 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay


Eur J Med Chem 127: 521-530 (2017)


Article DOI: 10.1016/j.ejmech.2017.01.017
BindingDB Entry DOI: 10.7270/Q2862JPH
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50197812
PNG
(CHEMBL3949320)
Show SMILES NS(=O)(=O)c1ccc(OCc2cn(nn2)-c2ccc(cc2)C(F)(F)F)cc1
Show InChI InChI=1S/C16H13F3N4O3S/c17-16(18,19)11-1-3-13(4-2-11)23-9-12(21-22-23)10-26-14-5-7-15(8-6-14)27(20,24)25/h1-9H,10H2,(H2,20,24,25)
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4.30n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 pre-incubated for 15 mins by stopped flow carbon dioxide hydrase assay


J Med Chem 59: 10692-10704 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01389
BindingDB Entry DOI: 10.7270/Q2Q81G1H
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50197818
PNG
(CHEMBL3944032)
Show SMILES COc1ccc(OCc2cn(nn2)-c2ccc(cc2)S(N)(=O)=O)cc1
Show InChI InChI=1S/C16H16N4O4S/c1-23-14-4-6-15(7-5-14)24-11-12-10-20(19-18-12)13-2-8-16(9-3-13)25(17,21)22/h2-10H,11H2,1H3,(H2,17,21,22)
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4.30n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 pre-incubated for 15 mins by stopped flow carbon dioxide hydrase assay


J Med Chem 59: 10692-10704 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01389
BindingDB Entry DOI: 10.7270/Q2Q81G1H
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50197811
PNG
(CHEMBL3936646)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1cc(CSc2ccccc2)nn1
Show InChI InChI=1S/C15H14N4O2S2/c16-23(20,21)15-8-6-13(7-9-15)19-10-12(17-18-19)11-22-14-4-2-1-3-5-14/h1-10H,11H2,(H2,16,20,21)
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4.90n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 pre-incubated for 15 mins by stopped flow carbon dioxide hydrase assay


J Med Chem 59: 10692-10704 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01389
BindingDB Entry DOI: 10.7270/Q2Q81G1H
More data for this
Ligand-Target Pair
Nischarin


(RAT)
BDBM50091347
PNG
(CHEMBL71429)
Show SMILES CC(Cc1ccccc1)C1=NCCN1
Show InChI InChI=1/C12H16N2/c1-10(12-13-7-8-14-12)9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,13,14)
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5n/an/an/an/an/an/an/an/a



University of Camerino

Curated by ChEMBL


Assay Description
Displacement of [125I]-p-iodoclonidin from I1-imidazoline receptor in rat PC12 cell membranes


ACS Med Chem Lett 6: 496-501 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00115
BindingDB Entry DOI: 10.7270/Q20C4XGC
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50197819
PNG
(CHEMBL3979541)
Show SMILES Cc1cccc(OCc2cn(nn2)-c2ccc(cc2)S(N)(=O)=O)c1
Show InChI InChI=1S/C16H16N4O3S/c1-12-3-2-4-15(9-12)23-11-13-10-20(19-18-13)14-5-7-16(8-6-14)24(17,21)22/h2-10H,11H2,1H3,(H2,17,21,22)
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5.40n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 pre-incubated for 15 mins by stopped flow carbon dioxide hydrase assay


J Med Chem 59: 10692-10704 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01389
BindingDB Entry DOI: 10.7270/Q2Q81G1H
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



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay


J Med Chem 60: 9003-9011 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01237
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



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA12 pre-incubated for 10 mins by stopped-flow CO2 hydrase assay


Bioorg Med Chem 25: 5373-5379 (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



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 pre-incubated for 15 mins by stopped flow carbon dioxide hydrase assay


J Med Chem 59: 10692-10704 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01389
BindingDB Entry DOI: 10.7270/Q2Q81G1H
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50230950
PNG
(CHEMBL4096684)
Show SMILES CN1C(=O)\C(=N/CCc2ccc(cc2)S(N)(=O)=O)c2cc(Br)ccc12
Show InChI InChI=1S/C17H16BrN3O3S/c1-21-15-7-4-12(18)10-14(15)16(17(21)22)20-9-8-11-2-5-13(6-3-11)25(19,23)24/h2-7,10H,8-9H2,1H3,(H2,19,23,24)/b20-16-
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5.90n/an/an/an/an/an/an/an/a



Kafrelsheikh University

Curated by ChEMBL


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


Eur J Med Chem 127: 521-530 (2017)


Article DOI: 10.1016/j.ejmech.2017.01.017
BindingDB Entry DOI: 10.7270/Q2862JPH
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50197813
PNG
(CHEMBL3973519)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1cc(COc2cccnc2)nn1
Show InChI InChI=1S/C14H13N5O3S/c15-23(20,21)14-5-3-12(4-6-14)19-9-11(17-18-19)10-22-13-2-1-7-16-8-13/h1-9H,10H2,(H2,15,20,21)
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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 anhydrase 12 pre-incubated for 15 mins by stopped flow carbon dioxide hydrase assay


J Med Chem 59: 10692-10704 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01389
BindingDB Entry DOI: 10.7270/Q2Q81G1H
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50262062
PNG
(4-(4-phenyl-1H-1,2,3-triazol-1-yl)benzenesulfonami...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1cc(nn1)-c1ccccc1
Show InChI InChI=1S/C14H12N4O2S/c15-21(19,20)13-8-6-12(7-9-13)18-10-14(16-17-18)11-4-2-1-3-5-11/h1-10H,(H2,15,19,20)
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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 anhydrase 12 pre-incubated for 15 mins by stopped flow carbon dioxide hydrase assay


J Med Chem 59: 10692-10704 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01389
BindingDB Entry DOI: 10.7270/Q2Q81G1H
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50230942
PNG
(CHEMBL4085952)
Show SMILES NS(=O)(=O)c1ccc(CC\N=C2/NC(=O)CS2)cc1
Show InChI InChI=1S/C11H13N3O3S2/c12-19(16,17)9-3-1-8(2-4-9)5-6-13-11-14-10(15)7-18-11/h1-4H,5-7H2,(H2,12,16,17)(H,13,14,15)
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6.60n/an/an/an/an/an/an/an/a



Kafrelsheikh University

Curated by ChEMBL


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


Eur J Med Chem 127: 521-530 (2017)


Article DOI: 10.1016/j.ejmech.2017.01.017
BindingDB Entry DOI: 10.7270/Q2862JPH
More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50260790
PNG
(CHEMBL4072442)
Show SMILES NS(=O)(=O)c1ccc(cc1)N1C(=O)c2cccc3cc(cc(C1=O)c23)[N+]([O-])=O
Show InChI InChI=1S/C18H11N3O6S/c19-28(26,27)13-6-4-11(5-7-13)20-17(22)14-3-1-2-10-8-12(21(24)25)9-15(16(10)14)18(20)23/h1-9H,(H2,19,26,27)
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6.70n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA2 pre-incubated for 10 mins by stopped-flow CO2 hydrase assay


Bioorg Med Chem 25: 5373-5379 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50230940
PNG
(CHEMBL4069845)
Show SMILES CN1C(=O)\C(=N/CCc2ccc(cc2)S(N)(=O)=O)c2ccccc12
Show InChI InChI=1S/C17H17N3O3S/c1-20-15-5-3-2-4-14(15)16(17(20)21)19-11-10-12-6-8-13(9-7-12)24(18,22)23/h2-9H,10-11H2,1H3,(H2,18,22,23)/b19-16-
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6.80n/an/an/an/an/an/an/an/a



Kafrelsheikh University

Curated by ChEMBL


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


Eur J Med Chem 127: 521-530 (2017)


Article DOI: 10.1016/j.ejmech.2017.01.017
BindingDB Entry DOI: 10.7270/Q2862JPH
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-2/gamma-2 subunit


(Rattus norvegicus (Rat))
BDBM50122842
PNG
(3-Pyridin-2-yl-6-thiophen-3-yl-4H-pyrazolo[1,5-a]p...)
Show SMILES O=c1c(cnc2c(c[nH]n12)-c1ccccn1)-c1ccsc1
Show InChI InChI=1S/C15H10N4OS/c20-15-11(10-4-6-21-9-10)7-17-14-12(8-18-19(14)15)13-3-1-2-5-16-13/h1-9,18H
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7n/an/an/an/an/an/an/an/a



University of Firenze

Curated by ChEMBL


Assay Description
Binding affinity for recombinant rat GABA-A receptor alpha1-beta2-gamma2 subunits expressed in HEK293 cells


J Med Chem 46: 310-3 (2003)


Article DOI: 10.1021/jm020999w
BindingDB Entry DOI: 10.7270/Q2H70F59
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50197810
PNG
(CHEMBL3899660)
Show SMILES NS(=O)(=O)c1ccc(OCc2cn(nn2)-c2ccc(O)cc2)cc1
Show InChI InChI=1S/C15H14N4O4S/c16-24(21,22)15-7-5-14(6-8-15)23-10-11-9-19(18-17-11)12-1-3-13(20)4-2-12/h1-9,20H,10H2,(H2,16,21,22)
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7.10n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 pre-incubated for 15 mins by stopped flow carbon dioxide hydrase assay


J Med Chem 59: 10692-10704 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01389
BindingDB Entry DOI: 10.7270/Q2Q81G1H
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50230937
PNG
(CHEMBL4095939)
Show SMILES CN1C(=O)\C(=N/CCc2ccc(cc2)S(N)(=O)=O)c2cc(Cl)ccc12
Show InChI InChI=1S/C17H16ClN3O3S/c1-21-15-7-4-12(18)10-14(15)16(17(21)22)20-9-8-11-2-5-13(6-3-11)25(19,23)24/h2-7,10H,8-9H2,1H3,(H2,19,23,24)/b20-16-
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7.70n/an/an/an/an/an/an/an/a



Kafrelsheikh University

Curated by ChEMBL


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


Eur J Med Chem 127: 521-530 (2017)


Article DOI: 10.1016/j.ejmech.2017.01.017
BindingDB Entry DOI: 10.7270/Q2862JPH
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50197809
PNG
(CHEMBL3908714)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1cc(CNc2ccccc2)nn1
Show InChI InChI=1S/C15H15N5O2S/c16-23(21,22)15-8-6-14(7-9-15)20-11-13(18-19-20)10-17-12-4-2-1-3-5-12/h1-9,11,17H,10H2,(H2,16,21,22)
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7.90n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 pre-incubated for 15 mins by stopped flow carbon dioxide hydrase assay


J Med Chem 59: 10692-10704 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01389
BindingDB Entry DOI: 10.7270/Q2Q81G1H
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50067984
PNG
(CHEMBL3400808)
Show SMILES [O-]C(=O)[C@H]1CCCN(C1)C([S-])=S
Show InChI InChI=1/C7H11NO2S2.2Na/c9-6(10)5-2-1-3-8(4-5)7(11)12;;/h5H,1-4H2,(H,9,10)(H,11,12);;/q;2*+1/p-2/t5-;;/s2
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8.90n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte carbonic anhydrase 2 preincubated for 15 mins prior to testing by bromothymol blue-based stopped-flow CO2 hydration a...


Bioorg Med Chem 25: 1260-1265 (2017)


Article DOI: 10.1016/j.bmc.2016.12.040
BindingDB Entry DOI: 10.7270/Q2BP04SK
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50197821
PNG
(CHEMBL3909323)
Show SMILES COc1cccc(OCc2cn(nn2)-c2ccc(cc2)S(N)(=O)=O)c1
Show InChI InChI=1S/C16H16N4O4S/c1-23-14-3-2-4-15(9-14)24-11-12-10-20(19-18-12)13-5-7-16(8-6-13)25(17,21)22/h2-10H,11H2,1H3,(H2,17,21,22)
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9.30n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 pre-incubated for 15 mins by stopped flow carbon dioxide hydrase assay


J Med Chem 59: 10692-10704 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01389
BindingDB Entry DOI: 10.7270/Q2Q81G1H
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50230944
PNG
(CHEMBL4088398)
Show SMILES NS(=O)(=O)c1ccc(CC\N=C2/C(=O)Nc3ccc(Br)cc23)cc1
Show InChI InChI=1S/C16H14BrN3O3S/c17-11-3-6-14-13(9-11)15(16(21)20-14)19-8-7-10-1-4-12(5-2-10)24(18,22)23/h1-6,9H,7-8H2,(H2,18,22,23)(H,19,20,21)
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9.40n/an/an/an/an/an/an/an/a



Kafrelsheikh University

Curated by ChEMBL


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


Eur J Med Chem 127: 521-530 (2017)


Article DOI: 10.1016/j.ejmech.2017.01.017
BindingDB Entry DOI: 10.7270/Q2862JPH
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-2/gamma-2 subunit


(Rattus norvegicus (Rat))
BDBM50122843
PNG
(6-Thiophen-3-yl-3-(3-trifluoromethyl-phenyl)-4H-py...)
Show SMILES FC(F)(F)c1cccc(c1)-c1c[nH]n2c1ncc(-c1ccsc1)c2=O
Show InChI InChI=1S/C17H10F3N3OS/c18-17(19,20)12-3-1-2-10(6-12)13-8-22-23-15(13)21-7-14(16(23)24)11-4-5-25-9-11/h1-9,22H
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10n/an/an/an/an/an/an/an/a



University of Firenze

Curated by ChEMBL


Assay Description
Binding affinity for recombinant rat GABA-A receptor alpha1-beta2-gamma2 subunits expressed in HEK293 cells


J Med Chem 46: 310-3 (2003)


Article DOI: 10.1021/jm020999w
BindingDB Entry DOI: 10.7270/Q2H70F59
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50197820
PNG
(CHEMBL3933768)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1cc(CN(Cc2cn(nn2)-c2ccc(cc2)S(N)(=O)=O)c2ccccc2)nn1
Show InChI InChI=1S/C24H23N9O4S2/c25-38(34,35)23-10-6-21(7-11-23)32-16-18(27-29-32)14-31(20-4-2-1-3-5-20)15-19-17-33(30-28-19)22-8-12-24(13-9-22)39(26,36)37/h1-13,16-17H,14-15H2,(H2,25,34,35)(H2,26,36,37)
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10n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 pre-incubated for 15 mins by stopped flow carbon dioxide hydrase assay


J Med Chem 59: 10692-10704 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01389
BindingDB Entry DOI: 10.7270/Q2Q81G1H
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-2/gamma-2 subunit


(Rattus norvegicus (Rat))
BDBM50122840
PNG
(3-(3-Bromo-phenyl)-6-thiophen-3-yl-4H-pyrazolo[1,5...)
Show SMILES Brc1cccc(c1)-c1c[nH]n2c1ncc(-c1ccsc1)c2=O
Show InChI InChI=1S/C16H10BrN3OS/c17-12-3-1-2-10(6-12)13-8-19-20-15(13)18-7-14(16(20)21)11-4-5-22-9-11/h1-9,19H
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10n/an/an/an/an/an/an/an/a



University of Firenze

Curated by ChEMBL


Assay Description
Binding affinity for recombinant rat GABA-A receptor alpha1-beta2-gamma2 subunits expressed in HEK293 cells


J Med Chem 46: 310-3 (2003)


Article DOI: 10.1021/jm020999w
BindingDB Entry DOI: 10.7270/Q2H70F59
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Rattus norvegicus (Rat)-RAT)
BDBM50000766
PNG
(CHEMBL12 | DIAZEPAM | US9271961, Diazepam)
Show SMILES CN1c2ccc(Cl)cc2C(=NCC1=O)c1ccccc1
Show InChI InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
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11n/an/an/an/an/an/an/an/a



University of Firenze

Curated by ChEMBL


Assay Description
Binding affinity for recombinant rat GABA-A receptor alpha5-beta3-gamma2 subunits expresssed in HEK 293 cells


J Med Chem 46: 310-3 (2003)


Article DOI: 10.1021/jm020999w
BindingDB Entry DOI: 10.7270/Q2H70F59
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM10880
PNG
(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)
Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
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12n/an/an/an/an/an/an/an/a



University of Tehran

Curated by ChEMBL


Assay Description
The compound was tested in vivo for inhibition of gastric proton-pump enzyme H+/K+ ATPase


Bioorg Med Chem 25: 2577-2582 (2017)


Article DOI: 10.1016/j.bmc.2017.03.026
BindingDB Entry DOI: 10.7270/Q2668GBV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM10880
PNG
(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)
Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
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12n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA2 pre-incubated for 10 mins by stopped-flow CO2 hydrase assay


Bioorg Med Chem 25: 5373-5379 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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