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PubChem AID 2744

Compile data set for download or QSAR
Found 19 hits of Enzyme Inhibition Constant Data   
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
Citrate synthase, peroxisomal [1-24]


(Saccharomyces cerevisiae)		BDBM66031
PNG
(2-chlorobenzoic acid [(Z)-[amino-(4-chlorophenyl)m...)
Show SMILES NC(=NOC(=O)c1ccccc1Cl)c1ccc(Cl)cc1 |w:2.2|
Show InChI InChI=1S/C14H10Cl2N2O2/c15-10-7-5-9(6-8-10)13(17)18-20-14(19)11-3-1-2-4-12(11)16/h1-8H,(H2,17,18)
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n/an/an/an/a 6.14E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1R03 MH086450-01 Project Title: Chemical Screen of TOR pathway GFP fusion proteins in S. ...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q25H7DRT
More data for this
Ligand-Target Pair
Citrate synthase, peroxisomal [1-24]


(Saccharomyces cerevisiae)		BDBM60229
PNG
(MLS000568342 | N-[N'-(4-Propoxy-benzoyl)-hydra...)
Show SMILES CCCOc1ccc(cc1)C(=O)NNC(=S)NC(=O)CC
Show InChI InChI=1S/C14H19N3O3S/c1-3-9-20-11-7-5-10(6-8-11)13(19)16-17-14(21)15-12(18)4-2/h5-8H,3-4,9H2,1-2H3,(H,16,19)(H2,15,17,18,21)
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n/an/an/an/a 3.10E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1R03 MH086450-01 Project Title: Chemical Screen of TOR pathway GFP fusion proteins in S. ...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q25H7DRT
More data for this
Ligand-Target Pair
Citrate synthase, peroxisomal [1-24]


(Saccharomyces cerevisiae)		BDBM66034
PNG
((6E)-4-methyl-6-(1,3-thiazol-2-ylhydrazinylidene)c...)
Show SMILES Cc1ccc(O)c(c1)N=Nc1nccs1 |w:8.8|
Show InChI InChI=1S/C10H9N3OS/c1-7-2-3-9(14)8(6-7)12-13-10-11-4-5-15-10/h2-6,14H,1H3
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n/an/an/an/a 1.13E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1R03 MH086450-01 Project Title: Chemical Screen of TOR pathway GFP fusion proteins in S. ...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q25H7DRT
More data for this
Ligand-Target Pair
Citrate synthase, peroxisomal [1-24]


(Saccharomyces cerevisiae)		BDBM66029
PNG
(1-naphthalenecarboxylic acid [(Z)-[1-amino-2-(4-ch...)
Show SMILES NC(Cc1ccc(Cl)cc1)=NOC(=O)c1cccc2ccccc12 |w:10.11|
Show InChI InChI=1S/C19H15ClN2O2/c20-15-10-8-13(9-11-15)12-18(21)22-24-19(23)17-7-3-5-14-4-1-2-6-16(14)17/h1-11H,12H2,(H2,21,22)
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n/an/an/an/a 1.35E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1R03 MH086450-01 Project Title: Chemical Screen of TOR pathway GFP fusion proteins in S. ...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q25H7DRT
More data for this
Ligand-Target Pair
Citrate synthase, peroxisomal [1-24]


(Saccharomyces cerevisiae)		BDBM66032
PNG
(2,4-dichlorobenzoic acid [(Z)-[amino(phenyl)methyl...)
Show SMILES NC(=NOC(=O)c1ccc(Cl)cc1Cl)c1ccccc1 |w:2.2|
Show InChI InChI=1S/C14H10Cl2N2O2/c15-10-6-7-11(12(16)8-10)14(19)20-18-13(17)9-4-2-1-3-5-9/h1-8H,(H2,17,18)
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n/an/an/an/a 4.16E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1R03 MH086450-01 Project Title: Chemical Screen of TOR pathway GFP fusion proteins in S. ...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q25H7DRT
More data for this
Ligand-Target Pair
Citrate synthase, peroxisomal [1-24]


(Saccharomyces cerevisiae)		BDBM66030
PNG
(4-fluorobenzoic acid [(Z)-[amino(p-tolyl)methylene...)
Show SMILES Cc1ccc(cc1)C(N)=NOC(=O)c1ccc(F)cc1 |w:9.10|
Show InChI InChI=1S/C15H13FN2O2/c1-10-2-4-11(5-3-10)14(17)18-20-15(19)12-6-8-13(16)9-7-12/h2-9H,1H3,(H2,17,18)
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n/an/an/an/a 3.81E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1R03 MH086450-01 Project Title: Chemical Screen of TOR pathway GFP fusion proteins in S. ...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q25H7DRT
More data for this
Ligand-Target Pair
Citrate synthase, peroxisomal [1-24]


(Saccharomyces cerevisiae)		BDBM33150
PNG
(3-[(E)-3-(2,4-dimethylphenyl)-1-oxoprop-2-enyl]-2-...)
Show SMILES Cc1ccc(\C=C\C(=O)c2ccccc(=O)c2O)c(C)c1
Show InChI InChI=1S/C18H16O3/c1-12-7-8-14(13(2)11-12)9-10-16(19)15-5-3-4-6-17(20)18(15)21/h3-11H,1-2H3,(H,20,21)/b10-9+
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n/an/an/an/a 1.47E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1R03 MH086450-01 Project Title: Chemical Screen of TOR pathway GFP fusion proteins in S. ...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q25H7DRT
More data for this
Ligand-Target Pair
Citrate synthase, peroxisomal [1-24]


(Saccharomyces cerevisiae)		BDBM65312
PNG
(4-methyl-N-[(1-oxopentylhydrazo)-sulfanylidenemeth...)
Show SMILES CCCCC(=O)NNC(=S)NC(=O)c1ccc(C)cc1
Show InChI InChI=1S/C14H19N3O2S/c1-3-4-5-12(18)16-17-14(20)15-13(19)11-8-6-10(2)7-9-11/h6-9H,3-5H2,1-2H3,(H,16,18)(H2,15,17,19,20)
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n/an/an/an/a 3.39E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1R03 MH086450-01 Project Title: Chemical Screen of TOR pathway GFP fusion proteins in S. ...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q25H7DRT
More data for this
Ligand-Target Pair
Citrate synthase, peroxisomal [1-24]


(Saccharomyces cerevisiae)		BDBM61009
PNG
((1aS,3aS,6aS,6bR)-5,5,6b-trimethyl-3a,4,6,6a-tetra...)
Show SMILES C[C@]12C[C@@]1(C=O)C(C=O)=C[C@@H]1CC(C)(C)C[C@H]21 |c:9|
Show InChI InChI=1S/C15H20O2/c1-13(2)5-10-4-11(7-16)15(9-17)8-14(15,3)12(10)6-13/h4,7,9-10,12H,5-6,8H2,1-3H3/t10-,12+,14-,15-/m1/s1
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KEGG
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n/an/an/an/a 1.41E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1R03 MH086450-01 Project Title: Chemical Screen of TOR pathway GFP fusion proteins in S. ...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q25H7DRT
More data for this
Ligand-Target Pair
Citrate synthase, peroxisomal [1-24]


(Saccharomyces cerevisiae)		BDBM64608
PNG
(2-(3,4-dichlorophenyl)-N'-[(2-thienylcarbonyl)...)
Show SMILES Clc1ccc(CC(=N)NOC(=O)c2cccs2)cc1Cl
Show InChI InChI=1S/C13H10Cl2N2O2S/c14-9-4-3-8(6-10(9)15)7-12(16)17-19-13(18)11-2-1-5-20-11/h1-6H,7H2,(H2,16,17)
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n/an/an/an/a 1.04E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1R03 MH086450-01 Project Title: Chemical Screen of TOR pathway GFP fusion proteins in S. ...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q25H7DRT
More data for this
Ligand-Target Pair
Citrate synthase, peroxisomal [1-24]


(Saccharomyces cerevisiae)		BDBM65991
PNG
((cyclopentylideneamino) N-(4-chlorophenyl)carbamat...)
Show SMILES Clc1ccc(-[#7]-[#6](=O)-[#8]\[#7]=[#6]-2\[#6]-[#6]-[#6]-[#6]-2)cc1
Show InChI InChI=1S/C12H13ClN2O2/c13-9-5-7-10(8-6-9)14-12(16)17-15-11-3-1-2-4-11/h5-8H,1-4H2,(H,14,16)
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n/an/an/an/a 1.23E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1R03 MH086450-01 Project Title: Chemical Screen of TOR pathway GFP fusion proteins in S. ...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q25H7DRT
More data for this
Ligand-Target Pair
Citrate synthase, peroxisomal [1-24]


(Saccharomyces cerevisiae)		BDBM49794
PNG
(5-bromo-2-chloro-benzoic acid [(Z)-[amino(2-pyridy...)
Show SMILES NC(=NOC(=O)c1cc(Br)ccc1Cl)c1ccccn1 |w:2.2|
Show InChI InChI=1S/C13H9BrClN3O2/c14-8-4-5-10(15)9(7-8)13(19)20-18-12(16)11-3-1-2-6-17-11/h1-7H,(H2,16,18)
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n/an/an/an/a 4.11E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1R03 MH086450-01 Project Title: Chemical Screen of TOR pathway GFP fusion proteins in S. ...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q25H7DRT
More data for this
Ligand-Target Pair
Citrate synthase, peroxisomal [1-24]


(Saccharomyces cerevisiae)		BDBM46572
PNG
((6E)-5-azanylidene-6-[(4-oxidanylidenechromen-3-yl...)
Show SMILES N=C1N2N=C(SC2=NC(=O)\C1=C\c1coc2ccccc2c1=O)c1ccncc1 |c:3,7|
Show InChI InChI=1S/C20H11N5O3S/c21-17-14(9-12-10-28-15-4-2-1-3-13(15)16(12)26)18(27)23-20-25(17)24-19(29-20)11-5-7-22-8-6-11/h1-10,21H/b14-9+,21-17?
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n/an/an/an/a 1.30E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1R03 MH086450-01 Project Title: Chemical Screen of TOR pathway GFP fusion proteins in S. ...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q25H7DRT
More data for this
Ligand-Target Pair
Citrate synthase, peroxisomal [1-24]


(Saccharomyces cerevisiae)		BDBM65989
PNG
(2-thiophenecarboxylic acid [(Z)-[1-amino-2-(2,4-di...)
Show SMILES Clc1ccc(CC(=N)NOC(=O)c2cccs2)c(Cl)c1
Show InChI InChI=1S/C13H10Cl2N2O2S/c14-9-4-3-8(10(15)7-9)6-12(16)17-19-13(18)11-2-1-5-20-11/h1-5,7H,6H2,(H2,16,17)
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n/an/an/an/a 1.48E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1R03 MH086450-01 Project Title: Chemical Screen of TOR pathway GFP fusion proteins in S. ...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q25H7DRT
More data for this
Ligand-Target Pair
Citrate synthase, peroxisomal [1-24]


(Saccharomyces cerevisiae)		BDBM66033
PNG
((cyclopentylideneamino) N-phenylcarbamate | MLS000...)
Show SMILES O=[#6](-[#7]-c1ccccc1)-[#8]\[#7]=[#6]-1\[#6]-[#6]-[#6]-[#6]-1
Show InChI InChI=1S/C12H14N2O2/c15-12(13-10-6-2-1-3-7-10)16-14-11-8-4-5-9-11/h1-3,6-7H,4-5,8-9H2,(H,13,15)
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n/an/an/an/a>3.30E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1R03 MH086450-01 Project Title: Chemical Screen of TOR pathway GFP fusion proteins in S. ...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q25H7DRT
More data for this
Ligand-Target Pair
Citrate synthase, peroxisomal [1-24]


(Saccharomyces cerevisiae)		BDBM53605
PNG
(5-[bis(chloranyl)-(1-phenyl-1,2,3,4-tetrazol-5-yl)...)
Show SMILES ClC(Cl)(c1nnnn1-c1ccccc1)c1nnnn1-c1ccccc1
Show InChI InChI=1S/C15H10Cl2N8/c16-15(17,13-18-20-22-24(13)11-7-3-1-4-8-11)14-19-21-23-25(14)12-9-5-2-6-10-12/h1-10H
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n/an/an/an/a>3.30E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1R03 MH086450-01 Project Title: Chemical Screen of TOR pathway GFP fusion proteins in S. ...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q25H7DRT
More data for this
Ligand-Target Pair
Citrate synthase, peroxisomal [1-24]


(Saccharomyces cerevisiae)		BDBM66010
PNG
(4-N-(3-fluorophenyl)-2-N-methyl-5-nitropyrimidine-...)
Show SMILES CNc1nc(N)c(c(Nc2cccc(F)c2)n1)[N+]([O-])=O
Show InChI InChI=1S/C11H11FN6O2/c1-14-11-16-9(13)8(18(19)20)10(17-11)15-7-4-2-3-6(12)5-7/h2-5H,1H3,(H4,13,14,15,16,17)
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n/an/an/an/a 4.36E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1R03 MH086450-01 Project Title: Chemical Screen of TOR pathway GFP fusion proteins in S. ...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q25H7DRT
More data for this
Ligand-Target Pair
Citrate synthase, peroxisomal [1-24]


(Saccharomyces cerevisiae)		BDBM65984
PNG
(MLS000534613 | N'-(benzoyloxy)-2-(4-chlorophen...)
Show SMILES NC(Cc1ccc(Cl)cc1)=NOC(=O)c1ccccc1 |w:10.11|
Show InChI InChI=1S/C15H13ClN2O2/c16-13-8-6-11(7-9-13)10-14(17)18-20-15(19)12-4-2-1-3-5-12/h1-9H,10H2,(H2,17,18)
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n/an/an/an/a 3.35E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1R03 MH086450-01 Project Title: Chemical Screen of TOR pathway GFP fusion proteins in S. ...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q25H7DRT
More data for this
Ligand-Target Pair
Citrate synthase, peroxisomal [1-24]


(Saccharomyces cerevisiae)		BDBM56565
PNG
((cyclopentylideneamino) N-(4-methylphenyl)carbamat...)
Show SMILES [#6]-c1ccc(-[#7]-[#6](=O)-[#8]\[#7]=[#6]-2\[#6]-[#6]-[#6]-[#6]-2)cc1
Show InChI InChI=1S/C13H16N2O2/c1-10-6-8-11(9-7-10)14-13(16)17-15-12-4-2-3-5-12/h6-9H,2-5H2,1H3,(H,14,16)
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n/an/an/an/a 3.80E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1R03 MH086450-01 Project Title: Chemical Screen of TOR pathway GFP fusion proteins in S. ...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q25H7DRT
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%