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PubChem AID 623963

Compile data set for download or QSAR
Found 111 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
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM72272
PNG
(1-[(5-nitro-2-thiophenyl)methylideneamino]-2-benzi...)
Show SMILES Nc1nc2ccccc2n1\N=C\c1ccc(s1)[N+]([O-])=O
Show InChI InChI=1S/C12H9N5O2S/c13-12-15-9-3-1-2-4-10(9)16(12)14-7-8-5-6-11(20-8)17(18)19/h1-7H,(H2,13,15)/b14-7+
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM42260
PNG
((2-anilino-2-oxoethyl) 5-nitrothiophene-2-carboxyl...)
Show SMILES [O-][N+](=O)c1ccc(s1)C(=O)OCC(=O)Nc1ccccc1
Show InChI InChI=1S/C13H10N2O5S/c16-11(14-9-4-2-1-3-5-9)8-20-13(17)10-6-7-12(21-10)15(18)19/h1-7H,8H2,(H,14,16)
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n/an/an/an/a 5.75E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM60593
PNG
(6-fluoranyl-1,2-benzothiazol-3-one | 6-fluoro-1,2-...)
Show SMILES Fc1ccc2c(c1)s[nH]c2=O
Show InChI InChI=1S/C7H4FNOS/c8-4-1-2-5-6(3-4)11-9-7(5)10/h1-3H,(H,9,10)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM54927
PNG
(4-(benzylamino)-1,2-naphthoquinone | 4-(benzylamin...)
Show SMILES O=C1C=C(NCc2ccccc2)c2ccccc2C1=O |t:2|
Show InChI InChI=1S/C17H13NO2/c19-16-10-15(18-11-12-6-2-1-3-7-12)13-8-4-5-9-14(13)17(16)20/h1-10,18H,11H2
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n/an/an/an/a 6.33E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM91502
PNG
(4-nitro-N-[(1-oxopentylhydrazo)-sulfanylidenemethy...)
Show SMILES CCCCC(=O)NNC(=S)NC(=O)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C13H16N4O4S/c1-2-3-4-11(18)15-16-13(22)14-12(19)9-5-7-10(8-6-9)17(20)21/h5-8H,2-4H2,1H3,(H,15,18)(H2,14,16,19,22)
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The Scripps Research Institute Molecular Screening Center

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Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM91503
PNG
((E)-N-methoxy-1-(3-nitro-4-pyrrolidin-1-yl-phenyl)...)
Show SMILES C[O+]=N[CH-]c1ccc(N2CCCC2)c(c1)[N+]([O-])=O |w:1.0|
Show InChI InChI=1S/C12H15N3O3/c1-18-13-9-10-4-5-11(12(8-10)15(16)17)14-6-2-3-7-14/h4-5,8-9H,2-3,6-7H2,1H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM76553
PNG
(5-nitro-2-thiophenecarboxylic acid [2-(2-methoxyan...)
Show SMILES COc1ccccc1NC(=O)COC(=O)c1ccc(s1)[N+]([O-])=O
Show InChI InChI=1S/C14H12N2O6S/c1-21-10-5-3-2-4-9(10)15-12(17)8-22-14(18)11-6-7-13(23-11)16(19)20/h2-7H,8H2,1H3,(H,15,17)
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n/an/an/an/a 3.94E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM71365
PNG
(2-[(10-methyl-2-phenazin-10-iumyl)amino]ethanol;pe...)
Show SMILES Cn1c2ccccc2nc2cc\c(cc12)=[NH+]/CCO
Show InChI InChI=1S/C15H15N3O/c1-18-14-5-3-2-4-12(14)17-13-7-6-11(10-15(13)18)16-8-9-19/h2-7,10,19H,8-9H2,1H3/p+1/b16-11+
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n/an/an/an/a 3.53E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM76763
PNG
(5-nitro-2-thiophenecarboxylic acid [2-oxo-2-(2-phe...)
Show SMILES [O-][N+](=O)c1ccc(s1)C(=O)OCC(=O)NCCc1ccccc1
Show InChI InChI=1S/C15H14N2O5S/c18-13(16-9-8-11-4-2-1-3-5-11)10-22-15(19)12-6-7-14(23-12)17(20)21/h1-7H,8-10H2,(H,16,18)
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n/an/an/an/a 2.21E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM91512
PNG
(2,3-dimethylbenzo[g]quinoxaline-5,10-dione | 2,3-d...)
Show SMILES Cc1nc2C(=O)c3ccccc3C(=O)c2nc1C
Show InChI InChI=1S/C14H10N2O2/c1-7-8(2)16-12-11(15-7)13(17)9-5-3-4-6-10(9)14(12)18/h3-6H,1-2H3
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n/an/an/an/a 9.56E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM81259
PNG
(4-[4-(dimethylamino)benzylidene]-1-methyl-2-phenyl...)
Show SMILES CN(C)c1ccc([CH+]c2c3cc(-c4ccccc4)n(C)n3c3ccc(O)cc23)cc1
Show InChI InChI=1S/C26H23N3O/c1-27(2)20-11-9-18(10-12-20)15-22-23-16-21(30)13-14-24(23)29-26(22)17-25(28(29)3)19-7-5-4-6-8-19/h4-17H,1-3H3/p+1
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM29507
PNG
(Kalafungin | Kalamycin | cid_283138)
Show SMILES C[C@H]1O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1c(O)cccc1C2=O |r,c:10|
Show InChI InChI=1S/C16H12O6/c1-6-11-13(16-9(21-6)5-10(18)22-16)14(19)7-3-2-4-8(17)12(7)15(11)20/h2-4,6,9,16-17H,5H2,1H3/t6-,9-,16+/m1/s1
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n/an/an/an/a 2.10E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM46695
PNG
(2-(3-chlorophenyl)-1,2-benzothiazol-3-one | MLS-03...)
Show SMILES Clc1cccc(c1)-n1sc2ccccc2c1=O
Show InChI InChI=1S/C13H8ClNOS/c14-9-4-3-5-10(8-9)15-13(16)11-6-1-2-7-12(11)17-15/h1-8H
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM61923
PNG
(KSC-6-110 | KUC103884N | N-(3-keto-2-phenyl-1,2-be...)
Show SMILES CC(=O)Nc1ccc2sn(-c3ccccc3)c(=O)c2c1
Show InChI InChI=1S/C15H12N2O2S/c1-10(18)16-11-7-8-14-13(9-11)15(19)17(20-14)12-5-3-2-4-6-12/h2-9H,1H3,(H,16,18)
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The Scripps Research Institute Molecular Screening Center

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Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM91519
PNG
(2-chloranyl-6-methoxy-quinoline-5,8-dione | 2-chlo...)
Show SMILES COC1=CC(=O)c2nc(Cl)ccc2C1=O |t:2|
Show InChI InChI=1S/C10H6ClNO3/c1-15-7-4-6(13)9-5(10(7)14)2-3-8(11)12-9/h2-4H,1H3
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n/an/an/an/a 4.44E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM59826
PNG
(5-chloranyl-3H-1,3-benzothiazole-2-thione | 5-chlo...)
Show SMILES Sc1nc2cc(Cl)ccc2s1
Show InChI InChI=1S/C7H4ClNS2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)
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The Scripps Research Institute Molecular Screening Center

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Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM87856
PNG
(2-Mercapto-6-methoxymethyl-pyrimidin-4-ol | 6-(met...)
Show SMILES COCc1cc(=O)[nH]c(=S)[nH]1
Show InChI InChI=1S/C6H8N2O2S/c1-10-3-4-2-5(9)8-6(11)7-4/h2H,3H2,1H3,(H2,7,8,9,11)
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The Scripps Research Institute Molecular Screening Center

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Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM55750
PNG
(5-(2-phenylethylamino)-3H-1,3,4-thiadiazole-2-thio...)
Show SMILES Sc1nnc(NCCc2ccccc2)s1
Show InChI InChI=1S/C10H11N3S2/c14-10-13-12-9(15-10)11-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)
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The Scripps Research Institute Molecular Screening Center

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Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM71150
PNG
(2-Chloro-3-(4-hydroxy-phenylamino)-[1,4]naphthoqui...)
Show SMILES Oc1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1 |c:6|
Show InChI InChI=1S/C16H10ClNO3/c17-13-14(18-9-5-7-10(19)8-6-9)16(21)12-4-2-1-3-11(12)15(13)20/h1-8,18-19H
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The Scripps Research Institute Molecular Screening Center

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Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM91507
PNG
(MLS002158756 | N-(2-cyanophenyl)-2-[4-(1H-indol-3-...)
Show SMILES O=C(CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O)Nc1ccccc1C#N
Show InChI InChI=1S/C21H17N5O3/c22-10-13-5-1-3-7-16(13)24-19(27)12-26-20(28)18(25-21(26)29)9-14-11-23-17-8-4-2-6-15(14)17/h1-8,11,18,23H,9,12H2,(H,24,27)(H,25,29)
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The Scripps Research Institute Molecular Screening Center

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Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM76790
PNG
(5-nitro-2-thiophenecarboxylic acid [2-[(2,3-dimeth...)
Show SMILES CC1CCCC(NC(=O)COC(=O)c2ccc(s2)[N+]([O-])=O)C1C
Show InChI InChI=1S/C15H20N2O5S/c1-9-4-3-5-11(10(9)2)16-13(18)8-22-15(19)12-6-7-14(23-12)17(20)21/h6-7,9-11H,3-5,8H2,1-2H3,(H,16,18)
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n/an/an/an/a 2.29E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM76797
PNG
(5-nitro-2-thiophenecarboxylic acid [2-[2-methoxy-5...)
Show SMILES COc1ccc(cc1NC(=O)COC(=O)c1ccc(s1)[N+]([O-])=O)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C18H19N3O9S2/c1-28-14-3-2-12(32(26,27)20-6-8-29-9-7-20)10-13(14)19-16(22)11-30-18(23)15-4-5-17(31-15)21(24)25/h2-5,10H,6-9,11H2,1H3,(H,19,22)
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n/an/an/an/a 4.00E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM91508
PNG
(2-chloranyl-3-(furan-2-ylmethylamino)naphthalene-1...)
Show SMILES Oc1c(Cl)c(N=Cc2ccco2)c(O)c2ccccc12 |w:5.4|
Show InChI InChI=1S/C15H10ClNO3/c16-12-13(17-8-9-4-3-7-20-9)15(19)11-6-2-1-5-10(11)14(12)18/h1-8,18-19H
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM91509
PNG
(7-chloranyl-10-[5-(diethylamino)pentan-2-yl]benzo[...)
Show SMILES CCN(CC)CCCC(C)n1c2ccc(Cl)cc2nc2c1nc(=O)[nH]c2=O
Show InChI InChI=1S/C19H24ClN5O2/c1-4-24(5-2)10-6-7-12(3)25-15-9-8-13(20)11-14(15)21-16-17(25)22-19(27)23-18(16)26/h8-9,11-12H,4-7,10H2,1-3H3,(H,23,26,27)
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n/an/an/an/a 3.29E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM22860
PNG
(1,2-Dione-Based Compound, 17 | 5,6-dihydro-1=10-ph...)
Show SMILES O=C1C(=O)c2cccnc2-c2ncccc12
Show InChI InChI=1S/C12H6N2O2/c15-11-7-3-1-5-13-9(7)10-8(12(11)16)4-2-6-14-10/h1-6H
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n/an/an/an/a 3.64E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM34691
PNG
(2-methyl-3-(phenylcarbonyl)benzo[g][1]benzofuran-4...)
Show SMILES Cc1oc-2c(c1C(=O)c1ccccc1)C(=O)C(=O)c1ccccc-21
Show InChI InChI=1S/C20H12O4/c1-11-15(17(21)12-7-3-2-4-8-12)16-19(23)18(22)13-9-5-6-10-14(13)20(16)24-11/h2-10H,1H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM46667
PNG
(2-phenyl-1,2-benzothiazol-3-one | 2-phenyl-1,2-ben...)
Show SMILES O=c1n(sc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C13H9NOS/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H
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n/an/an/an/a 7.93E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM91493
PNG
(4-(4-methylphenyl)-2-pyrimidinethiol | 6-(4-methyl...)
Show SMILES Cc1ccc(cc1)-c1cc[nH]c(=S)n1
Show InChI InChI=1S/C11H10N2S/c1-8-2-4-9(5-3-8)10-6-7-12-11(14)13-10/h2-7H,1H3,(H,12,13,14)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM91496
PNG
(MLS000335811 | N-(3-acetylphenyl)-2-(4-ethoxyanili...)
Show SMILES CCOc1ccc(NC(C(=O)Nc2cccc(c2)C(C)=O)c2ccccc2)cc1
Show InChI InChI=1S/C24H24N2O3/c1-3-29-22-14-12-20(13-15-22)25-23(18-8-5-4-6-9-18)24(28)26-21-11-7-10-19(16-21)17(2)27/h4-16,23,25H,3H2,1-2H3,(H,26,28)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM91500
PNG
((6E)-2-bromanyl-6-[[(4-morpholin-4-ylphenyl)amino]...)
Show SMILES [O-][N+](=O)c1cc(Br)c(=O)[c-](\C=[NH+]\c2ccc(cc2)N2CCOCC2)c1
Show InChI InChI=1S/C17H15BrN3O4/c18-16-10-15(21(23)24)9-12(17(16)22)11-19-13-1-3-14(4-2-13)20-5-7-25-8-6-20/h1-4,9-11H,5-8H2/q-1/p+1/b19-11+
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM60691
PNG
(2-(2-keto-1,3-benzoxazol-3-yl)-N-(2-thioxo-3H-1,3,...)
Show SMILES Sc1nnc(NC(=O)Cn2c3ccccc3oc2=O)s1
Show InChI InChI=1S/C11H8N4O3S2/c16-8(12-9-13-14-10(19)20-9)5-15-6-3-1-2-4-7(6)18-11(15)17/h1-4H,5H2,(H,14,19)(H,12,13,16)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM91504
PNG
(2,4 (1H,3H)-Pyrimidinedithione, 6-methyl- | 6-meth...)
Show SMILES Cc1cc(=S)[nH]c(=S)[nH]1
Show InChI InChI=1S/C5H6N2S2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM55881
PNG
(2-(3-morpholin-4-ylphenazin-5-ium-5-yl)ethanol;per...)
Show SMILES OCCn1c2ccccc2nc2ccc(cc12)=[N+]1CCOCC1 |(3.45,13.18,;3.45,11.7,;4.73,10.96,;4.73,9.48,;3.45,8.74,;2.13,9.54,;.79,8.78,;.79,7.24,;2.13,6.48,;3.45,7.27,;4.73,6.53,;6.01,7.27,;7.34,6.48,;8.68,7.24,;8.68,8.78,;7.34,9.54,;6.01,8.74,;9.95,9.52,;9.95,11,;11.23,11.74,;12.51,11.01,;12.51,9.53,;11.24,8.79,)|
Show InChI InChI=1S/C18H20N3O2/c22-10-7-21-17-4-2-1-3-15(17)19-16-6-5-14(13-18(16)21)20-8-11-23-12-9-20/h1-6,13,22H,7-12H2/q+1
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM71373
PNG
(2-chloranyl-3-(pyridin-3-ylmethylamino)naphthalene...)
Show SMILES Oc1c(Cl)c(N=Cc2cccnc2)c(O)c2ccccc12 |w:5.4|
Show InChI InChI=1S/C16H11ClN2O2/c17-13-14(19-9-10-4-3-7-18-8-10)16(21)12-6-2-1-5-11(12)15(13)20/h1-9,20-21H
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM60900
PNG
(4-(3-methoxypropyl)-1-sulfanylidene-2H-[1,2,4]tria...)
Show SMILES COCCCn1c2n[nH]c(=S)n2c2ccccc2c1=O
Show InChI InChI=1S/C13H14N4O2S/c1-19-8-4-7-16-11(18)9-5-2-3-6-10(9)17-12(16)14-15-13(17)20/h2-3,5-6H,4,7-8H2,1H3,(H,15,20)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM91510
PNG
(5-(4-chloranylphenoxy)-2-sulfanylidene-1H-pyrimidi...)
Show SMILES Clc1ccc(Oc2c[nH]c(=S)[nH]c2=O)cc1
Show InChI InChI=1S/C10H7ClN2O2S/c11-6-1-3-7(4-2-6)15-8-5-12-10(16)13-9(8)14/h1-5H,(H2,12,13,14,16)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM87807
PNG
(2-(2-Chloro-7-methyl-quinolin-3-ylmethylene)-malon...)
Show SMILES [#6]-c1ccc2cc(\[#6]=[#6](\C#N)C#N)c(Cl)nc2c1
Show InChI InChI=1S/C14H8ClN3/c1-9-2-3-11-6-12(5-10(7-16)8-17)14(15)18-13(11)4-9/h2-6H,1H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM83849
PNG
(MLS002702311 | N-[2-(dimethylamino)ethyl]-6,9-dime...)
Show SMILES COc1ccc(OC)c2nc3c(cccc3nc12)C(=O)NCCN(C)C
Show InChI InChI=1S/C19H22N4O3/c1-23(2)11-10-20-19(24)12-6-5-7-13-16(12)22-18-15(26-4)9-8-14(25-3)17(18)21-13/h5-9H,10-11H2,1-4H3,(H,20,24)
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n/an/an/an/a 4.65E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM91466
PNG
(10-(2-methoxyethyl)-3-phenyl-benzo[g]pteridine-2,4...)
Show SMILES COCCn1c2ccccc2nc2c1nc(=O)n(-c1ccccc1)c2=O
Show InChI InChI=1S/C19H16N4O3/c1-26-12-11-22-15-10-6-5-9-14(15)20-16-17(22)21-19(25)23(18(16)24)13-7-3-2-4-8-13/h2-10H,11-12H2,1H3
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n/an/an/an/a 9.54E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM80999
PNG
(2-(phenylmethyl)-1,2-thiazol-3-one | 2-(phenylmeth...)
Show SMILES O=c1ccsn1Cc1ccccc1
Show InChI InChI=1S/C10H9NOS/c12-10-6-7-13-11(10)8-9-4-2-1-3-5-9/h1-7H,8H2
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM91490
PNG
(1-(8-methyl-1,3,4,5-tetrahydropyrid[4,3-b]indol-2-...)
Show SMILES Cc1ccc2[nH]c3CCN(Cc3c2c1)C(=O)CN1CCN(CC1)c1ccccn1
Show InChI InChI=1S/C23H27N5O/c1-17-5-6-20-18(14-17)19-15-28(9-7-21(19)25-20)23(29)16-26-10-12-27(13-11-26)22-4-2-3-8-24-22/h2-6,8,14,25H,7,9-13,15-16H2,1H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM91491
PNG
(3-bromanyl-N-[(E)-(5-nitrothiophen-2-yl)methyliden...)
Show SMILES [O-][N+](=O)c1ccc(\C=N\NC(=O)c2cccc(Br)c2)s1
Show InChI InChI=1S/C12H8BrN3O3S/c13-9-3-1-2-8(6-9)12(17)15-14-7-10-4-5-11(20-10)16(18)19/h1-7H,(H,15,17)/b14-7+
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM65998
PNG
(5-nitro-2-thiophenecarboxylic acid [2-(4-tert-buty...)
Show SMILES CC(C)(C)c1ccc(NC(=O)COC(=O)c2ccc(s2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C17H18N2O5S/c1-17(2,3)11-4-6-12(7-5-11)18-14(20)10-24-16(21)13-8-9-15(25-13)19(22)23/h4-9H,10H2,1-3H3,(H,18,20)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM80927
PNG
(2-methylpropyl 4-(1,3-dioxoisoindol-2-yl)benzoate ...)
Show SMILES CC(C)COC(=O)c1ccc(cc1)N1C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C19H17NO4/c1-12(2)11-24-19(23)13-7-9-14(10-8-13)20-17(21)15-5-3-4-6-16(15)18(20)22/h3-10,12H,11H2,1-2H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM91501
PNG
(2,2-dimethyl-N-(2,2,2-trichloro-1-pyrimidin-4-ylsu...)
Show SMILES CC(C)(C)C(=O)NC(Sc1ccncn1)C(Cl)(Cl)Cl
Show InChI InChI=1S/C11H14Cl3N3OS/c1-10(2,3)8(18)17-9(11(12,13)14)19-7-4-5-15-6-16-7/h4-6,9H,1-3H3,(H,17,18)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM88114
PNG
(5-(2,4-dichlorophenoxy)-2-sulfanylidene-1H-pyrimid...)
Show SMILES Clc1ccc(Oc2c[nH]c(=S)[nH]c2=O)c(Cl)c1
Show InChI InChI=1S/C10H6Cl2N2O2S/c11-5-1-2-7(6(12)3-5)16-8-4-13-10(17)14-9(8)15/h1-4H,(H2,13,14,15,17)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM60840
PNG
(2,2'-dithiodipyridine | 2-(2-pyridinyldisulfan...)
Show SMILES S(Sc1ccccn1)c1ccccn1
Show InChI InChI=1S/C10H8N2S2/c1-3-7-11-9(5-1)13-14-10-6-2-4-8-12-10/h1-8H
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM60846
PNG
((2-{[2-(hydroxymethyl)phenyl]disulfanyl}phenyl)met...)
Show SMILES OCc1ccccc1SSc1ccccc1CO
Show InChI InChI=1S/C14H14O2S2/c15-9-11-5-1-3-7-13(11)17-18-14-8-4-2-6-12(14)10-16/h1-8,15-16H,9-10H2
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM91505
PNG
(2-(4-nitrophenyl)-3,5-diphenyl-1,2,3,4-tetrazol-2-...)
Show SMILES [O-][N+](=O)c1ccc(cc1)-[n+]1nc(nn1-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C19H14N5O2/c25-24(26)18-13-11-17(12-14-18)23-21-19(15-7-3-1-4-8-15)20-22(23)16-9-5-2-6-10-16/h1-14H/q+1
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM46057
PNG
(5-fluoranyl-2-phenyl-1,2-benzothiazol-3-one | 5-fl...)
Show SMILES Fc1ccc2sn(-c3ccccc3)c(=O)c2c1
Show InChI InChI=1S/C13H8FNOS/c14-9-6-7-12-11(8-9)13(16)15(17-12)10-4-2-1-3-5-10/h1-8H
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM76791
PNG
(5-nitro-2-thiophenecarboxylic acid [2-oxo-2-(3-oxo...)
Show SMILES [O-][N+](=O)c1ccc(s1)C(=O)OCC(=O)N1CC(=O)Nc2ccccc12
Show InChI InChI=1S/C15H11N3O6S/c19-12-7-17(10-4-2-1-3-9(10)16-12)13(20)8-24-15(21)11-5-6-14(25-11)18(22)23/h1-6H,7-8H2,(H,16,19)
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n/an/an/an/a 1.74E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM89215
PNG
(5,6-Chrysenedione | MLS002637799 | SMR001547316 | ...)
Show SMILES O=C1C(=O)c2c(ccc3ccccc23)-c2ccccc12
Show InChI InChI=1S/C18H10O2/c19-17-15-8-4-3-7-13(15)14-10-9-11-5-1-2-6-12(11)16(14)18(17)20/h1-10H
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM91515
PNG
(8-aminoquinoline-5,6-dione | 8-aminoquinoline-5,6-...)
Show SMILES NC1=CC(=O)C(=O)c2cccnc12 |t:1|
Show InChI InChI=1S/C9H6N2O2/c10-6-4-7(12)9(13)5-2-1-3-11-8(5)6/h1-4H,10H2
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM70538
PNG
(2-chloranyl-3-(ethylamino)naphthalene-1,4-dione | ...)
Show SMILES CC=Nc1c(Cl)c(O)c2ccccc2c1O |w:1.0|
Show InChI InChI=1S/C12H10ClNO2/c1-2-14-10-9(13)11(15)7-5-3-4-6-8(7)12(10)16/h2-6,15-16H,1H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM91492
PNG
(2-[(4-chlorophenyl)sulfonyl-methyl-amino]-N-(2-mor...)
Show SMILES CN(CC(=O)Nc1ccccc1N1CCOCC1)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C19H22ClN3O4S/c1-22(28(25,26)16-8-6-15(20)7-9-16)14-19(24)21-17-4-2-3-5-18(17)23-10-12-27-13-11-23/h2-9H,10-14H2,1H3,(H,21,24)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM79980
PNG
(2-(4-methylsulfonyl-2,6-dinitro-phenyl)sulfanyl-1H...)
Show SMILES CS(=O)(=O)c1cc(c(Sc2nc3ccccc3[nH]2)c(c1)[N+]([O-])=O)[N+]([O-])=O
Show InChI InChI=1S/C14H10N4O6S2/c1-26(23,24)8-6-11(17(19)20)13(12(7-8)18(21)22)25-14-15-9-4-2-3-5-10(9)16-14/h2-7H,1H3,(H,15,16)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM76497
PNG
(5-nitro-2-thiophenecarboxylic acid [2-[(4-fluoroph...)
Show SMILES [O-][N+](=O)c1ccc(s1)C(=O)OCC(=O)NCc1ccc(F)cc1
Show InChI InChI=1S/C14H11FN2O5S/c15-10-3-1-9(2-4-10)7-16-12(18)8-22-14(19)11-5-6-13(23-11)17(20)21/h1-6H,7-8H2,(H,16,18)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM46573
PNG
(5-nitro-2-thiophenecarboxylic acid [2-(1H-indol-3-...)
Show SMILES [O-][N+](=O)c1ccc(s1)C(=O)OCC(=O)c1c[nH]c2ccccc12
Show InChI InChI=1S/C15H10N2O5S/c18-12(10-7-16-11-4-2-1-3-9(10)11)8-22-15(19)13-5-6-14(23-13)17(20)21/h1-7,16H,8H2
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM34888
PNG
(1-naphthyl-[(5-nitro-2-thienyl)methylene]amine | M...)
Show SMILES [O-][N+](=O)c1ccc(\C=N\c2cccc3ccccc23)s1
Show InChI InChI=1S/C15H10N2O2S/c18-17(19)15-9-8-12(20-15)10-16-14-7-3-5-11-4-1-2-6-13(11)14/h1-10H/b16-10+
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM91506
PNG
(3-[(1,1-diketo-1,2-benzothiazol-3-yl)-[(E)-(2,5-di...)
Show SMILES COc1ccc(OC)c(\C=N\N(CCC#N)C2=NS(=O)(=O)c3ccccc23)c1 |t:16|
Show InChI InChI=1S/C19H18N4O4S/c1-26-15-8-9-17(27-2)14(12-15)13-21-23(11-5-10-20)19-16-6-3-4-7-18(16)28(24,25)22-19/h3-4,6-9,12-13H,5,11H2,1-2H3/b21-13+
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM76773
PNG
((5-phenyl-1,3,4-oxadiazol-2-yl)methyl 5-nitrothiop...)
Show SMILES [O-][N+](=O)c1ccc(s1)C(=O)OCc1nnc(o1)-c1ccccc1
Show InChI InChI=1S/C14H9N3O5S/c18-14(10-6-7-12(23-10)17(19)20)21-8-11-15-16-13(22-11)9-4-2-1-3-5-9/h1-7H,8H2
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n/an/an/an/a 3.31E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM80754
PNG
(1-amino-8-methoxy-benzo[f]quinazoline-7,10-quinone...)
Show SMILES COC1=CC(=O)c2c(ccc3ncnc(N)c23)C1=O |t:2|
Show InChI InChI=1S/C13H9N3O3/c1-19-9-4-8(17)10-6(12(9)18)2-3-7-11(10)13(14)16-5-15-7/h2-5H,1H3,(H2,14,15,16)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM91514
PNG
(1-methyl-2-phenyl-4-(3,4,5-trimethoxybenzylidene)p...)
Show SMILES COc1cc(C=c2c3ccccc3n3[n+](C)c(cc23)-c2ccccc2)cc(OC)c1OC
Show InChI InChI=1S/C27H25N2O3/c1-28-23(19-10-6-5-7-11-19)17-24-21(20-12-8-9-13-22(20)29(24)28)14-18-15-25(30-2)27(32-4)26(16-18)31-3/h5-17H,1-4H3/q+1
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM91516
PNG
((4-dithiolanylideneamino)thiourea | (dithiolan-4-y...)
Show SMILES [#7]-[#6](=S)-[#7]\[#7]=[#6]-1/[#6]-[#16]-[#16]-[#6]-1
Show InChI InChI=1S/C4H7N3S3/c5-4(8)7-6-3-1-9-10-2-3/h1-2H2,(H3,5,7,8)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM91518
PNG
(2-methyl-1-[1-oxo-2-(4-phenylphenyl)ethyl]-N-pheny...)
Show SMILES CC1(CCN1C(=O)Cc1ccc(cc1)-c1ccccc1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C25H24N2O2/c1-25(24(29)26-22-10-6-3-7-11-22)16-17-27(25)23(28)18-19-12-14-21(15-13-19)20-8-4-2-5-9-20/h2-15H,16-18H2,1H3,(H,26,29)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM91497
PNG
(5-nitro-2-thiophenecarboxylic acid [2-[(diphenylme...)
Show SMILES [O-][N+](=O)c1ccc(s1)C(=O)OCC(=O)NC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C20H16N2O5S/c23-17(13-27-20(24)16-11-12-18(28-16)22(25)26)21-19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-12,19H,13H2,(H,21,23)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM91499
PNG
((3-amino-5,8-dimethyl-2-thieno[2,3-b]quinolinyl)-(...)
Show SMILES Cc1ccc(C)c2nc3sc(C(=O)N4CCOCC4)c(N)c3cc12
Show InChI InChI=1S/C18H19N3O2S/c1-10-3-4-11(2)15-12(10)9-13-14(19)16(24-17(13)20-15)18(22)21-5-7-23-8-6-21/h3-4,9H,5-8,19H2,1-2H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM34966
PNG
(3-(3-keto-1,2-benzothiazol-2-yl)-N,N-dimethyl-benz...)
Show SMILES CN(C)S(=O)(=O)c1cccc(c1)-n1sc2ccccc2c1=O
Show InChI InChI=1S/C15H14N2O3S2/c1-16(2)22(19,20)12-7-5-6-11(10-12)17-15(18)13-8-3-4-9-14(13)21-17/h3-10H,1-2H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM66626
PNG
(2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)et...)
Show SMILES CC(=O)OCCn1c2cc(C)c(C)cc2nc2c1nc(=O)[nH]c2=O
Show InChI InChI=1S/C16H16N4O4/c1-8-6-11-12(7-9(8)2)20(4-5-24-10(3)21)14-13(17-11)15(22)19-16(23)18-14/h6-7H,4-5H2,1-3H3,(H,19,22,23)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM76596
PNG
(5-nitro-2-thiophenecarboxylic acid [2-oxo-2-(4-sul...)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc(s2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C13H11N3O7S2/c14-25(21,22)9-3-1-8(2-4-9)15-11(17)7-23-13(18)10-5-6-12(24-10)16(19)20/h1-6H,7H2,(H,15,17)(H2,14,21,22)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM33943
PNG
(5-nitro-2-thiophenecarboxylic acid [2-oxo-2-[3-(3,...)
Show SMILES [O-][N+](=O)c1ccc(s1)C(=O)OCC(=O)Nc1cccc(c1)S(=O)(=O)\[NH+]=C1\CCCCC[N-]1
Show InChI InChI=1S/C19H20N4O7S2/c24-17(12-30-19(25)15-8-9-18(31-15)23(26)27)21-13-5-4-6-14(11-13)32(28,29)22-16-7-2-1-3-10-20-16/h4-6,8-9,11H,1-3,7,10,12H2,(H2,20,21,22,24)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM7493
PNG
(cid_23641117)
Show SMILES [H][C@@]12C[C@@]34C(=O)C(=C)[C@@]5([H])C[C@@]3([H])[C@@]3([H])N1C[C@]1(C)CCC[C@]3([C@]21[H])[C@]4([H])[C@@]5([H])O |TLB:5:4:25.27:11.10,4:3:15:22.23,7:6:25.27:11.10,25:22:15:3.11.2,2:3:22.13:27.10.8,27:25:11:15.1.2,THB:4:3:22.13:27.10.8,23:22:11:15.1.2,23:1:22.25:11,25:3:15:22.23,17:23:15:3.11.2,2:1:22.13:17.16,16:15:22.23:3.11.2,16:15:22.25:11,10:11:15:22.23,10:11:22.25:15.1.2|
Show InChI InChI=1S/C20H25NO2/c1-9-10-6-11-16-19-5-3-4-18(2)8-21(16)12(14(18)19)7-20(11,17(9)23)15(19)13(10)22/h10-16,22H,1,3-8H2,2H3/t10-,11+,12+,13+,14-,15+,16-,18+,19+,20-/m1/s1
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n/an/an/an/a 1.58E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM61641
PNG
(5-[4-(diethylamino)phenyl]-4-(4-fluorophenyl)-N-ph...)
Show SMILES CCN(CC)c1ccc(cc1)-c1sc(Nc2ccccc2)n[n+]1-c1ccc(F)cc1
Show InChI InChI=1S/C24H24FN4S/c1-3-28(4-2)21-14-10-18(11-15-21)23-29(22-16-12-19(25)13-17-22)27-24(30-23)26-20-8-6-5-7-9-20/h5-17H,3-4H2,1-2H3,(H,26,27)/q+1
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM46079
PNG
(2-(4-fluorophenyl)-1,2-benzothiazol-3-one | MLS-03...)
Show SMILES Fc1ccc(cc1)-n1sc2ccccc2c1=O
Show InChI InChI=1S/C13H8FNOS/c14-9-5-7-10(8-6-9)15-13(16)11-3-1-2-4-12(11)17-15/h1-8H
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n/an/an/an/a 9.85E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM81260
PNG
(1-methyl-4-(4-nitrobenzylidene)-2-phenyl-pyrazol[1...)
Show SMILES C[n+]1c(cc2n1c1ccccc1\c2=C/c1ccc(cc1)[N+]([O-])=O)-c1ccccc1
Show InChI InChI=1S/C24H18N3O2/c1-25-23(18-7-3-2-4-8-18)16-24-21(20-9-5-6-10-22(20)26(24)25)15-17-11-13-19(14-12-17)27(28)29/h2-16H,1H3/q+1/b21-15+
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM19164
PNG
(3-phenyl-5H-indeno[1,2-c]pyridazin-5-one | Aza-het...)
Show SMILES O=C1c2ccccc2-c2nnc(cc12)-c1ccccc1
Show InChI InChI=1S/C17H10N2O/c20-17-13-9-5-4-8-12(13)16-14(17)10-15(18-19-16)11-6-2-1-3-7-11/h1-10H
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM50099737
PNG
(2-Amino-phenanthrene-9,10-dione | CHEMBL417727 | U...)
Show SMILES Nc1ccc-2c(c1)C(=O)C(=O)c1ccccc-21
Show InChI InChI=1S/C14H9NO2/c15-8-5-6-10-9-3-1-2-4-11(9)13(16)14(17)12(10)7-8/h1-7H,15H2
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n/an/an/an/a 9.09E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM87797
PNG
(2-(dimethylamino)-6-(2-methylpropylamino)-1H-1,3,5...)
Show SMILES CC(C)CNc1nc(nc(=S)[nH]1)N(C)C
Show InChI InChI=1S/C9H17N5S/c1-6(2)5-10-7-11-8(14(3)4)13-9(15)12-7/h6H,5H2,1-4H3,(H2,10,11,12,13,15)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM91494
PNG
(4-(3,5-dimethoxyanilino)-3-nitro-benzoic acid | 4-...)
Show SMILES COc1cc(Nc2ccc(cc2[N+]([O-])=O)C(O)=O)cc(OC)c1
Show InChI InChI=1S/C15H14N2O6/c1-22-11-6-10(7-12(8-11)23-2)16-13-4-3-9(15(18)19)5-14(13)17(20)21/h3-8,16H,1-2H3,(H,18,19)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM50253
PNG
((NZ)-N-[4-keto-3-(1H-1,2,4-triazol-5-ylthio)-1-nap...)
Show SMILES Cc1cc(C)c(cc1C)S(=O)(=O)N=C1C=C(Sc2nnc[nH]2)C(=O)c2ccccc12 |w:12.12,t:15|
Show InChI InChI=1S/C21H18N4O3S2/c1-12-8-14(3)19(9-13(12)2)30(27,28)25-17-10-18(29-21-22-11-23-24-21)20(26)16-7-5-4-6-15(16)17/h4-11H,1-3H3,(H,22,23,24)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM54241
PNG
(MLS000585864 | N-(2,4-dimethylphenyl)-9,10-bis(oxi...)
Show SMILES Cc1ccc(NS(=O)(=O)c2ccc3C(=O)c4ccccc4C(=O)c3c2)c(C)c1
Show InChI InChI=1S/C22H17NO4S/c1-13-7-10-20(14(2)11-13)23-28(26,27)15-8-9-18-19(12-15)22(25)17-6-4-3-5-16(17)21(18)24/h3-12,23H,1-2H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM70781
PNG
(9,10-bis(oxidanylidene)-N-phenyl-anthracene-2-sulf...)
Show SMILES O=C1c2ccccc2C(=O)c2cc(ccc12)S(=O)(=O)Nc1ccccc1
Show InChI InChI=1S/C20H13NO4S/c22-19-15-8-4-5-9-16(15)20(23)18-12-14(10-11-17(18)19)26(24,25)21-13-6-2-1-3-7-13/h1-12,21H
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM91498
PNG
((2S)-2-benzamido-3-methyl-butyric acid (4-keto-5-p...)
Show SMILES CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1
Show InChI InChI=1S/C25H23N3O4S/c1-15(2)21(28-22(29)17-11-7-4-8-12-17)25(31)32-13-19-26-23(30)20-18(14-33-24(20)27-19)16-9-5-3-6-10-16/h3-12,14-15,21H,13H2,1-2H3,(H,28,29)(H,26,27,30)/t21-/m0/s1
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The Scripps Research Institute Molecular Screening Center

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Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM52505
PNG
(1H-imidazo[4,5-b]phenazine | MLS000700045 | SMR000...)
Show SMILES c1nc2cc3nc4ccccc4nc3cc2[nH]1
Show InChI InChI=1S/C13H8N4/c1-2-4-9-8(3-1)16-12-5-10-11(15-7-14-10)6-13(12)17-9/h1-7H,(H,14,15)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM76521
PNG
(3-(phenylcarbonyl)benzo[f][1]benzofuran-4,9-dione ...)
Show SMILES O=C(c1coc2c1C(=O)c1ccccc1C2=O)c1ccccc1
Show InChI InChI=1S/C19H10O4/c20-16(11-6-2-1-3-7-11)14-10-23-19-15(14)17(21)12-8-4-5-9-13(12)18(19)22/h1-10H
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n/an/an/an/a 3.77E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM46610
PNG
(5-(3,4,5-trimethoxyphenyl)-1,2-dihydro-1,2,4-triaz...)
Show SMILES COc1cc(cc(OC)c1OC)-c1n[nH]c(=S)[nH]1
Show InChI InChI=1S/C11H13N3O3S/c1-15-7-4-6(10-12-11(18)14-13-10)5-8(16-2)9(7)17-3/h4-5H,1-3H3,(H2,12,13,14,18)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM71180
PNG
(2-Amino-3-bromo-[1,4]naphthoquinone | 2-amino-3-br...)
Show SMILES NC1=C(Br)C(=O)c2ccccc2C1=O |c:1|
Show InChI InChI=1S/C10H6BrNO2/c11-7-8(12)10(14)6-4-2-1-3-5(6)9(7)13/h1-4H,12H2
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n/an/an/an/a 6.19E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM50640
PNG
(2-chloranyl-3-(1H-indazol-6-ylamino)naphthalene-1,...)
Show SMILES ClC1=C(Nc2ccc3cn[nH]c3c2)C(=O)c2ccccc2C1=O |c:1|
Show InChI InChI=1S/C17H10ClN3O2/c18-14-15(17(23)12-4-2-1-3-11(12)16(14)22)20-10-6-5-9-8-19-21-13(9)7-10/h1-8,20H,(H,19,21)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM52835
PNG
(1H-benzo[f]benzimidazole-4,9-dione | 1H-benzo[f]be...)
Show SMILES O=C1c2nc[nH]c2C(=O)c2ccccc12
Show InChI InChI=1S/C11H6N2O2/c14-10-6-3-1-2-4-7(6)11(15)9-8(10)12-5-13-9/h1-5H,(H,12,13)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM53102
PNG
(MLS001164912 | N,10-dimethyl-2-phenazin-10-iumamin...)
Show SMILES C\[NH+]=c1/ccc2nc3ccccc3n(C)c2c1
Show InChI InChI=1S/C14H13N3/c1-15-10-7-8-12-14(9-10)17(2)13-6-4-3-5-11(13)16-12/h3-9H,1-2H3/p+1/b15-10+
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n/an/an/an/a 2.13E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM60966
PNG
(2-[(2-amino-5-methylsulfonylphenyl)disulfanyl]-4-m...)
Show SMILES CS(=O)(=O)c1ccc(N)c(SSc2cc(ccc2N)S(C)(=O)=O)c1
Show InChI InChI=1S/C14H16N2O4S4/c1-23(17,18)9-3-5-11(15)13(7-9)21-22-14-8-10(24(2,19)20)4-6-12(14)16/h3-8H,15-16H2,1-2H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM76787
PNG
(5-nitro-2-thiophenecarboxylic acid [2-oxo-2-(3,4,5...)
Show SMILES COc1cc(NC(=O)COC(=O)c2ccc(s2)[N+]([O-])=O)cc(OC)c1OC
Show InChI InChI=1S/C16H16N2O8S/c1-23-10-6-9(7-11(24-2)15(10)25-3)17-13(19)8-26-16(20)12-4-5-14(27-12)18(21)22/h4-7H,8H2,1-3H3,(H,17,19)
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n/an/an/an/a 6.36E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM76793
PNG
(5-nitro-2-thiophenecarboxylic acid [2-(benzoylhydr...)
Show SMILES [O-][N+](=O)c1ccc(s1)C(=O)OCC(=O)NNC(=O)c1ccccc1
Show InChI InChI=1S/C14H11N3O6S/c18-11(15-16-13(19)9-4-2-1-3-5-9)8-23-14(20)10-6-7-12(24-10)17(21)22/h1-7H,8H2,(H,15,18)(H,16,19)
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n/an/an/an/a 3.61E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM76794
PNG
(5-nitro-2-thiophenecarboxylic acid [2-oxo-2-(1H-py...)
Show SMILES [O-][N+](=O)c1ccc(s1)C(=O)OCC(=O)c1ccc[nH]1
Show InChI InChI=1S/C11H8N2O5S/c14-8(7-2-1-5-12-7)6-18-11(15)9-3-4-10(19-9)13(16)17/h1-5,12H,6H2
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n/an/an/an/a 1.58E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM91513
PNG
(1-methyl-2-phenyl-4-(phenylmethylene)pyrazolo[1,5-...)
Show SMILES C[n+]1c(cc2n1c1ccccc1c2=Cc1ccccc1)-c1ccccc1
Show InChI InChI=1S/C24H19N2/c1-25-23(19-12-6-3-7-13-19)17-24-21(16-18-10-4-2-5-11-18)20-14-8-9-15-22(20)26(24)25/h2-17H,1H3/q+1
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM61917
PNG
(5-nitro-2-phenyl-1,2-benzothiazol-3-one | KSC-09-0...)
Show SMILES [O-][N+](=O)c1ccc2sn(-c3ccccc3)c(=O)c2c1
Show InChI InChI=1S/C13H8N2O3S/c16-13-11-8-10(15(17)18)6-7-12(11)19-14(13)9-4-2-1-3-5-9/h1-8H
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM46660
PNG
(5-(3-bromophenyl)-1,2-dihydro-1,2,4-triazole-3-thi...)
Show SMILES Brc1cccc(c1)-c1n[nH]c(=S)[nH]1
Show InChI InChI=1S/C8H6BrN3S/c9-6-3-1-2-5(4-6)7-10-8(13)12-11-7/h1-4H,(H2,10,11,12,13)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM34671
PNG
(1,3,6-Trimethyl-1H-pyrimido[5,4-e][1,2,4]triazine-...)
Show SMILES Cc1nn(C)c2nc(=O)n(C)c(=O)c2n1
Show InChI InChI=1S/C8H9N5O2/c1-4-9-5-6(13(3)11-4)10-8(15)12(2)7(5)14/h1-3H3
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n/an/an/an/a 6.37E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM57185
PNG
(4-(2-Hydroxy-phenylamino)-[1,2]naphthoquinone | 4-...)
Show SMILES Oc1ccccc1NC1=CC(=O)C(=O)c2ccccc12 |t:9|
Show InChI InChI=1S/C16H11NO3/c18-14-8-4-3-7-12(14)17-13-9-15(19)16(20)11-6-2-1-5-10(11)13/h1-9,17-18H
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM57589
PNG
(4,9-diketo-2-methyl-N-p-anisyl-benzo[f]benzofuran-...)
Show SMILES COc1ccc(CNC(=O)c2c(C)oc3c2C(=O)c2ccccc2C3=O)cc1
Show InChI InChI=1S/C22H17NO5/c1-12-17(22(26)23-11-13-7-9-14(27-2)10-8-13)18-19(24)15-5-3-4-6-16(15)20(25)21(18)28-12/h3-10H,11H2,1-2H3,(H,23,26)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM34849
PNG
(6-fluoranyl-2-(2-methylphenyl)-1,2-benzothiazol-3-...)
Show SMILES Cc1ccccc1-n1sc2cc(F)ccc2c1=O
Show InChI InChI=1S/C14H10FNOS/c1-9-4-2-3-5-12(9)16-14(17)11-7-6-10(15)8-13(11)18-16/h2-8H,1H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM65375
PNG
(MLS000688659 | N-[(2-cyanoethanoylamino)carbamothi...)
Show SMILES Cc1ccc(cc1)C(=O)NC(=S)NNC(=O)CC#N
Show InChI InChI=1S/C12H12N4O2S/c1-8-2-4-9(5-3-8)11(18)14-12(19)16-15-10(17)6-7-13/h2-5H,6H2,1H3,(H,15,17)(H2,14,16,18,19)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM65593
PNG
(3-Diethylamino-5-ethyl-phenazin-5-ium | MLS0012090...)
Show SMILES CCn1c2ccccc2nc2ccc(cc12)=[N+](CC)CC |(3.45,9.91,;4.73,9.17,;4.73,7.69,;3.45,6.95,;2.13,7.74,;.79,6.98,;.79,5.44,;2.13,4.68,;3.45,5.47,;4.73,4.73,;6.01,5.47,;7.34,4.68,;8.68,5.44,;8.68,6.98,;7.34,7.74,;6.01,6.95,;9.95,7.72,;9.95,9.2,;11.23,9.95,;11.24,6.99,;12.51,7.73,)|
Show InChI InChI=1S/C18H22N3/c1-4-20(5-2)14-11-12-16-18(13-14)21(6-3)17-10-8-7-9-15(17)19-16/h7-13H,4-6H2,1-3H3/q+1
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n/an/an/an/a 1.92E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM76761
PNG
(5-nitro-2-thiophenecarboxylic acid [2-(4-fluoroani...)
Show SMILES [O-][N+](=O)c1ccc(s1)C(=O)OCC(=O)Nc1ccc(F)cc1
Show InChI InChI=1S/C13H9FN2O5S/c14-8-1-3-9(4-2-8)15-11(17)7-21-13(18)10-5-6-12(22-10)16(19)20/h1-6H,7H2,(H,15,17)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM76796
PNG
(5-nitro-2-thiophenecarboxylic acid [2-oxo-2-(4-phe...)
Show SMILES [O-][N+](=O)c1ccc(s1)C(=O)OCC(=O)N1CCN(CC1)c1ccccc1
Show InChI InChI=1S/C17H17N3O5S/c21-15(12-25-17(22)14-6-7-16(26-14)20(23)24)19-10-8-18(9-11-19)13-4-2-1-3-5-13/h1-7H,8-12H2
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n/an/an/an/a 2.48E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM22833
PNG
(5,7-dichloro-2,3-dihydro-1H-indole-2,3-dione | Isa...)
Show SMILES Clc1cc2C(=O)C(=O)Nc2c(Cl)c1
Show InChI InChI=1S/C8H3Cl2NO2/c9-3-1-4-6(5(10)2-3)11-8(13)7(4)12/h1-2H,(H,11,12,13)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM91511
PNG
(5-amino-1,2,4-dithiazole-3-thione | 5-azanyl-1,2,4...)
Show SMILES Nc1nc(=S)ss1
Show InChI InChI=1S/C2H2N2S3/c3-1-4-2(5)7-6-1/h(H2,3,4,5)
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n/an/an/an/a 1.03E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM80067
PNG
(MLS002693850 | N-(1,4-diketo-2-naphthyl)benzamide ...)
Show SMILES O=C(NC1=CC(=O)c2ccccc2C1=O)c1ccccc1 |t:3|
Show InChI InChI=1S/C17H11NO3/c19-15-10-14(16(20)13-9-5-4-8-12(13)15)18-17(21)11-6-2-1-3-7-11/h1-10H,(H,18,21)
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n/an/an/an/a 3.41E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM61910
PNG
(6-fluoranyl-2-phenyl-1,2-benzothiazol-3-one | 6-fl...)
Show SMILES Fc1ccc2c(c1)sn(-c1ccccc1)c2=O
Show InChI InChI=1S/C13H8FNOS/c14-9-6-7-11-12(8-9)17-15(13(11)16)10-4-2-1-3-5-10/h1-8H
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n/an/an/an/a>1.04E+5n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM61937
PNG
(3-keto-2-phenyl-1,2-benzothiazole-5-carbonitrile |...)
Show SMILES O=c1n(sc2ccc(cc12)C#N)-c1ccccc1
Show InChI InChI=1S/C14H8N2OS/c15-9-10-6-7-13-12(8-10)14(17)16(18-13)11-4-2-1-3-5-11/h1-8H
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n/an/an/an/a>1.04E+5n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitochondrial peptide methionine sulfoxide reductase


(Bos taurus)		BDBM91517
PNG
(5-Nitro-furan-2-carboxylic acid (3-nitro-phenyl)-a...)
Show SMILES [O-][N+](=O)c1ccc(o1)C(=O)Nc1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C11H7N3O6/c15-11(9-4-5-10(20-9)14(18)19)12-7-2-1-3-8(6-7)13(16)17/h1-6H,(H,12,15)
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n/an/an/an/a>1.04E+5n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BZ64NT
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%