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PubChem AID 488825

Compile data set for download or QSAR
Found 7 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)		BDBM76306
PNG
(4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidi...)
Show SMILES COc1ccccc1-c1cc(nc(n1)S(=O)(=O)CCCC(O)=O)C(F)(F)F
Show InChI InChI=1S/C16H15F3N2O5S/c1-26-12-6-3-2-5-10(12)11-9-13(16(17,18)19)21-15(20-11)27(24,25)8-4-7-14(22)23/h2-3,5-6,9H,4,7-8H2,1H3,(H,22,23)
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n/an/an/an/a 5.80E+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 (2011)


BindingDB Entry DOI: 10.7270/Q2QN6575
More data for this
Ligand-Target Pair
Citrate synthase, peroxisomal [1-24]


(Saccharomyces cerevisiae)		BDBM69506
PNG
(2-N-butan-2-yl-4-N-(2-methoxyphenyl)-5-nitropyrimi...)
Show SMILES CCC(C)Nc1nc(N)c(c(Nc2ccccc2OC)n1)[N+]([O-])=O
Show InChI InChI=1S/C15H20N6O3/c1-4-9(2)17-15-19-13(16)12(21(22)23)14(20-15)18-10-7-5-6-8-11(10)24-3/h5-9H,4H2,1-3H3,(H4,16,17,18,19,20)
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n/an/an/an/a 1.28E+5n/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 (2011)


BindingDB Entry DOI: 10.7270/Q2QN6575
More data for this
Ligand-Target Pair
Citrate synthase, peroxisomal [1-24]


(Saccharomyces cerevisiae)		BDBM69525
PNG
(4-N-(3-chlorophenyl)-2-N-methyl-5-nitropyrimidine-...)
Show SMILES CNc1nc(N)c(c(Nc2cccc(Cl)c2)n1)[N+]([O-])=O
Show InChI InChI=1S/C11H11ClN6O2/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 5.72E+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 (2011)


BindingDB Entry DOI: 10.7270/Q2QN6575
More data for this
Ligand-Target Pair
Citrate synthase, peroxisomal [1-24]


(Saccharomyces cerevisiae)		BDBM58019
PNG
(5-methyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)furan-...)
Show SMILES Cc1ccc(o1)C(=O)Nc1nc(cs1)-c1ccccn1
Show InChI InChI=1S/C14H11N3O2S/c1-9-5-6-12(19-9)13(18)17-14-16-11(8-20-14)10-4-2-3-7-15-10/h2-8H,1H3,(H,16,17,18)
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n/an/an/an/a 3.68E+6n/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 (2011)


BindingDB Entry DOI: 10.7270/Q2QN6575
More data for this
Ligand-Target Pair
Citrate synthase, peroxisomal [1-24]


(Saccharomyces cerevisiae)		BDBM382
PNG
(1571-30-8 | 55088_ALDRICH | 8-hydroxy-2-quinolinec...)
Show SMILES OC(=O)c1ccc2cccc(O)c2n1
Show InChI InChI=1S/C10H7NO3/c12-8-3-1-2-6-4-5-7(10(13)14)11-9(6)8/h1-5,12H,(H,13,14)
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n/an/an/an/a 3.00E+5n/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 (2011)


BindingDB Entry DOI: 10.7270/Q2QN6575
More data for this
Ligand-Target Pair
Citrate synthase, peroxisomal [1-24]


(Saccharomyces cerevisiae)		BDBM76307
PNG
(6-(2,4-dibromoanilino)-2-methyl-5-nitro-1H-pyrimid...)
Show SMILES Cc1[nH+]c(Nc2ccc(Br)cc2Br)c([N+]([O-])=O)c(=O)[n-]1
Show InChI InChI=1S/C11H8Br2N4O3/c1-5-14-10(9(17(19)20)11(18)15-5)16-8-3-2-6(12)4-7(8)13/h2-4H,1H3,(H2,14,15,16,18)
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n/an/an/an/a 7.41E+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 (2011)


BindingDB Entry DOI: 10.7270/Q2QN6575
More data for this
Ligand-Target Pair
Citrate synthase, peroxisomal [1-24]


(Saccharomyces cerevisiae)		BDBM32147
PNG
(AS-229 | CHLOROXINE | cid_2722)
Show SMILES Oc1c(Cl)cc(Cl)c2cccnc12
Show InChI InChI=1S/C9H5Cl2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H
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n/an/an/an/a 1.98E+7n/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 (2011)


BindingDB Entry DOI: 10.7270/Q2QN6575
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%