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Compile Data Set for Download or QSAR

Found 22 hits with Last Name = 'saboury' and Initial = 'aa'   
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))
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 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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250n/an/an/an/an/an/an/an/a



University of Tehran

Curated by ChEMBL


Assay Description
Inhibitory activity against dog 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
Tyrosinase


(Agaricus bisporus (White button mushroom))
BDBM233016
PNG
(p-Xylidine-bis(dithiocarbamate) sodium salt (II))
Show SMILES [S-]C(=S)NCc1ccc(CNC([S-])=S)cc1
Show InChI InChI=1S/C10H12N2S4/c13-9(14)11-5-7-1-2-8(4-3-7)6-12-10(15)16/h1-4H,5-6H2,(H2,11,13,14)(H2,12,15,16)/p-2
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290 -37.6n/an/an/an/an/a6.827



University of Tehran



Assay Description
The assay was performed as previously described with slight modifications [Chen et al., J. Agric. Food Chem., 50:4108-12]. The reaction medium was 1 ...


J Enzyme Inhib Med Chem 25: 272-81 (2010)


Article DOI: 10.1080/14756360903179351
BindingDB Entry DOI: 10.7270/Q2000101
More data for this
Ligand-Target Pair
Tyrosinase


(Agaricus bisporus (White button mushroom))
BDBM233016
PNG
(p-Xylidine-bis(dithiocarbamate) sodium salt (II))
Show SMILES [S-]C(=S)NCc1ccc(CNC([S-])=S)cc1
Show InChI InChI=1S/C10H12N2S4/c13-9(14)11-5-7-1-2-8(4-3-7)6-12-10(15)16/h1-4H,5-6H2,(H2,11,13,14)(H2,12,15,16)/p-2
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640 -35.6n/an/an/an/an/a6.827



University of Tehran



Assay Description
The assay was performed as previously described with slight modifications [Chen et al., J. Agric. Food Chem., 50:4108-12]. The reaction medium was 1 ...


J Enzyme Inhib Med Chem 25: 272-81 (2010)


Article DOI: 10.1080/14756360903179351
BindingDB Entry DOI: 10.7270/Q2000101
More data for this
Ligand-Target Pair
Tyrosinase


(Agaricus bisporus (White button mushroom))
BDBM233016
PNG
(p-Xylidine-bis(dithiocarbamate) sodium salt (II))
Show SMILES [S-]C(=S)NCc1ccc(CNC([S-])=S)cc1
Show InChI InChI=1S/C10H12N2S4/c13-9(14)11-5-7-1-2-8(4-3-7)6-12-10(15)16/h1-4H,5-6H2,(H2,11,13,14)(H2,12,15,16)/p-2
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950 -35.8n/an/an/an/an/a6.837



University of Tehran



Assay Description
The assay was performed as previously described with slight modifications [Chen et al., J. Agric. Food Chem., 50:4108-12]. The reaction medium was 1 ...


J Enzyme Inhib Med Chem 25: 272-81 (2010)


Article DOI: 10.1080/14756360903179351
BindingDB Entry DOI: 10.7270/Q2000101
More data for this
Ligand-Target Pair
Tyrosinase


(Agaricus bisporus (White button mushroom))
BDBM233016
PNG
(p-Xylidine-bis(dithiocarbamate) sodium salt (II))
Show SMILES [S-]C(=S)NCc1ccc(CNC([S-])=S)cc1
Show InChI InChI=1S/C10H12N2S4/c13-9(14)11-5-7-1-2-8(4-3-7)6-12-10(15)16/h1-4H,5-6H2,(H2,11,13,14)(H2,12,15,16)/p-2
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UniChem
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1.05E+3 -35.5n/an/an/an/an/a6.837



University of Tehran



Assay Description
The assay was performed as previously described with slight modifications [Chen et al., J. Agric. Food Chem., 50:4108-12]. The reaction medium was 1 ...


J Enzyme Inhib Med Chem 25: 272-81 (2010)


Article DOI: 10.1080/14756360903179351
BindingDB Entry DOI: 10.7270/Q2000101
More data for this
Ligand-Target Pair
Tyrosinase


(Agaricus bisporus (White button mushroom))
BDBM50382706
PNG
(Benzyldithiocarbamate sodium salt (I) | CHEMBL2023...)
Show SMILES [S-]C(=S)NCc1ccccc1
Show InChI InChI=1S/C8H9NS2/c10-8(11)9-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10,11)/p-1
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CHEMBL
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UniChem
Article
PubMed
5.70E+3 -31.1n/an/an/an/an/a6.837



University of Tehran



Assay Description
The assay was performed as previously described with slight modifications [Chen et al., J. Agric. Food Chem., 50:4108-12]. The reaction medium was 1 ...


J Enzyme Inhib Med Chem 25: 272-81 (2010)


Article DOI: 10.1080/14756360903179351
BindingDB Entry DOI: 10.7270/Q2000101
More data for this
Ligand-Target Pair
Tyrosinase


(Agaricus bisporus (White button mushroom))
BDBM50382706
PNG
(Benzyldithiocarbamate sodium salt (I) | CHEMBL2023...)
Show SMILES [S-]C(=S)NCc1ccccc1
Show InChI InChI=1S/C8H9NS2/c10-8(11)9-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10,11)/p-1
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5.90E+3 -31.0n/an/an/an/an/a6.837



University of Tehran



Assay Description
The assay was performed as previously described with slight modifications [Chen et al., J. Agric. Food Chem., 50:4108-12]. The reaction medium was 1 ...


J Enzyme Inhib Med Chem 25: 272-81 (2010)


Article DOI: 10.1080/14756360903179351
BindingDB Entry DOI: 10.7270/Q2000101
More data for this
Ligand-Target Pair
Tyrosinase


(Agaricus bisporus (Common mushroom))
BDBM86064
PNG
(Iso-pentyl xanthate, III)
Show SMILES CC(C)CCOC(=S)S[Na]
Show InChI InChI=1S/C6H12OS2.Na/c1-5(2)3-4-7-6(8)9;/h5H,3-4H2,1-2H3,(H,8,9);/q;+1/p-1
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6.10E+3 -29.3n/an/an/an/an/a6.820



University of Tehran



Assay Description
Kinetic assay of catecholase and cresolase activities was carried out through depletion of MeBACat and MePAPh for 1 or 2 min with enzyme concentratio...


J Enzyme Inhib Med Chem 22: 239-46 (2007)


Article DOI: 10.1080/14756360601114536
BindingDB Entry DOI: 10.7270/Q2XS5SZW
More data for this
Ligand-Target Pair
Tyrosinase


(Agaricus bisporus (Common mushroom))
BDBM86063
PNG
(Iso-butyl xanthate, II)
Show SMILES CC(C)COC(=S)S[Na]
Show InChI InChI=1S/C5H10OS2.Na/c1-4(2)3-6-5(7)8;/h4H,3H2,1-2H3,(H,7,8);/q;+1/p-1
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7.20E+3 -28.9n/an/an/an/an/a6.820



University of Tehran



Assay Description
Kinetic assay of catecholase and cresolase activities was carried out through depletion of MeBACat and MePAPh for 1 or 2 min with enzyme concentratio...


J Enzyme Inhib Med Chem 22: 239-46 (2007)


Article DOI: 10.1080/14756360601114536
BindingDB Entry DOI: 10.7270/Q2XS5SZW
More data for this
Ligand-Target Pair
Tyrosinase


(Agaricus bisporus (White button mushroom))
BDBM50382706
PNG
(Benzyldithiocarbamate sodium salt (I) | CHEMBL2023...)
Show SMILES [S-]C(=S)NCc1ccccc1
Show InChI InChI=1S/C8H9NS2/c10-8(11)9-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10,11)/p-1
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UniChem
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PubMed
9.40E+3 -28.9n/an/an/an/an/a6.827



University of Tehran



Assay Description
The assay was performed as previously described with slight modifications [Chen et al., J. Agric. Food Chem., 50:4108-12]. The reaction medium was 1 ...


J Enzyme Inhib Med Chem 25: 272-81 (2010)


Article DOI: 10.1080/14756360903179351
BindingDB Entry DOI: 10.7270/Q2000101
More data for this
Ligand-Target Pair
Tyrosinase


(Agaricus bisporus (Common mushroom))
BDBM86062
PNG
(Iso-propyl xanthate, I)
Show SMILES CC(C)OC(=S)S[Na]
Show InChI InChI=1S/C4H8OS2.Na/c1-3(2)5-4(6)7;/h3H,1-2H3,(H,6,7);/q;+1/p-1
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9.80E+3 -28.1n/an/an/an/an/a6.820



University of Tehran



Assay Description
Kinetic assay of catecholase and cresolase activities was carried out through depletion of MeBACat and MePAPh for 1 or 2 min with enzyme concentratio...


J Enzyme Inhib Med Chem 22: 239-46 (2007)


Article DOI: 10.1080/14756360601114536
BindingDB Entry DOI: 10.7270/Q2XS5SZW
More data for this
Ligand-Target Pair
Tyrosinase


(Agaricus bisporus (Common mushroom))
BDBM86062
PNG
(Iso-propyl xanthate, I)
Show SMILES CC(C)OC(=S)S[Na]
Show InChI InChI=1S/C4H8OS2.Na/c1-3(2)5-4(6)7;/h3H,1-2H3,(H,6,7);/q;+1/p-1
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1.29E+4 -27.4n/an/an/an/an/a6.820



University of Tehran



Assay Description
Kinetic assay of catecholase and cresolase activities was carried out through depletion of MeBACat and MePAPh for 1 or 2 min with enzyme concentratio...


J Enzyme Inhib Med Chem 22: 239-46 (2007)


Article DOI: 10.1080/14756360601114536
BindingDB Entry DOI: 10.7270/Q2XS5SZW
More data for this
Ligand-Target Pair
Tyrosinase


(Agaricus bisporus (White button mushroom))
BDBM50382706
PNG
(Benzyldithiocarbamate sodium salt (I) | CHEMBL2023...)
Show SMILES [S-]C(=S)NCc1ccccc1
Show InChI InChI=1S/C8H9NS2/c10-8(11)9-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10,11)/p-1
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1.41E+4 -27.9n/an/an/an/an/a6.827



University of Tehran



Assay Description
The assay was performed as previously described with slight modifications [Chen et al., J. Agric. Food Chem., 50:4108-12]. The reaction medium was 1 ...


J Enzyme Inhib Med Chem 25: 272-81 (2010)


Article DOI: 10.1080/14756360903179351
BindingDB Entry DOI: 10.7270/Q2000101
More data for this
Ligand-Target Pair
Tyrosinase


(Agaricus bisporus (Common mushroom))
BDBM86063
PNG
(Iso-butyl xanthate, II)
Show SMILES CC(C)COC(=S)S[Na]
Show InChI InChI=1S/C5H10OS2.Na/c1-4(2)3-6-5(7)8;/h4H,3H2,1-2H3,(H,7,8);/q;+1/p-1
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2.18E+4 -26.2n/an/an/an/an/a6.820



University of Tehran



Assay Description
Kinetic assay of catecholase and cresolase activities was carried out through depletion of MeBACat and MePAPh for 1 or 2 min with enzyme concentratio...


J Enzyme Inhib Med Chem 22: 239-46 (2007)


Article DOI: 10.1080/14756360601114536
BindingDB Entry DOI: 10.7270/Q2XS5SZW
More data for this
Ligand-Target Pair
Tyrosinase


(Agaricus bisporus (Common mushroom))
BDBM86064
PNG
(Iso-pentyl xanthate, III)
Show SMILES CC(C)CCOC(=S)S[Na]
Show InChI InChI=1S/C6H12OS2.Na/c1-5(2)3-4-7-6(8)9;/h5H,3-4H2,1-2H3,(H,8,9);/q;+1/p-1
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4.22E+4 -24.6n/an/an/an/an/a6.820



University of Tehran



Assay Description
Kinetic assay of catecholase and cresolase activities was carried out through depletion of MeBACat and MePAPh for 1 or 2 min with enzyme concentratio...


J Enzyme Inhib Med Chem 22: 239-46 (2007)


Article DOI: 10.1080/14756360601114536
BindingDB Entry DOI: 10.7270/Q2XS5SZW
More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50240172
PNG
(CHEMBL4079998)
PDB
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5.75E+4n/an/an/an/an/an/an/an/a



University of Tehran

Curated by ChEMBL


Assay Description
Inhibitory activity against dog 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
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50240172
PNG
(CHEMBL4079998)
PDB
MMDB

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5.78E+4n/an/an/an/an/an/an/an/a



University of Tehran

Curated by ChEMBL


Assay Description
Inhibitory activity against dog 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
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50240171
PNG
(CHEBI:16971 | CHEMBL3092389)
PDB
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>1.00E+5n/an/an/an/an/an/an/an/a



University of Tehran

Curated by ChEMBL


Assay Description
Inhibitory activity against dog 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
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50240173
PNG
(CHEMBL236138 | SR-1C12)
PDB
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>1.00E+5n/an/an/an/an/an/an/an/a



University of Tehran

Curated by ChEMBL


Assay Description
Inhibitory activity against dog 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
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50240171
PNG
(CHEBI:16971 | CHEMBL3092389)
PDB
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>1.00E+5n/an/an/an/an/an/an/an/a



University of Tehran

Curated by ChEMBL


Assay Description
Inhibitory activity of gastric proton-pump enzyme H+/K+ ATPase was determined at 50 uM


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
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50240173
PNG
(CHEMBL236138 | SR-1C12)
PDB
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>1.00E+5n/an/an/an/an/an/an/an/a



University of Tehran

Curated by ChEMBL


Assay Description
Inhibitory activity against dog 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