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Compile Data Set for Download or QSAR

Found 241 hits Enz. Inhib. hit(s) with Target = 'FXN frataxin'   
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
FXN frataxin


(Aspergillus niger)
BDBM83759
PNG
((2,4,9-trimethylbenzo[b][1,8]naphthyridin-5-yl)ami...)
Show SMILES Cc1cc(C)c2c(N)c3cccc(C)c3nc2n1
Show InChI InChI=1S/C15H15N3/c1-8-5-4-6-11-13(16)12-9(2)7-10(3)17-15(12)18-14(8)11/h4-7H,1-3H3,(H2,16,17,18)
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Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRISMC) Center Affiliation: The Scripps Research Institute, TS...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2PK0DN5
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM46793
PNG
(CHEMBL1617574 | MLS000419194 | N-[3-(1,3-benzothia...)
Show SMILES CC(C)N1CCc2c(C1)sc(NC(C)=O)c2-c1nc2ccccc2s1
Show InChI InChI=1S/C19H21N3OS2/c1-11(2)22-9-8-13-16(10-22)25-18(20-12(3)23)17(13)19-21-14-6-4-5-7-15(14)24-19/h4-7,11H,8-10H2,1-3H3,(H,20,23)
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Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRISMC) Center Affiliation: The Scripps Research Institute, TS...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2PK0DN5
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM83812
PNG
(3-(9-acridinylamino)-1-propanol | 3-(Acridin-9-yla...)
Show SMILES OCCCNc1c2ccccc2nc2ccccc12
Show InChI InChI=1S/C16H16N2O/c19-11-5-10-17-16-12-6-1-3-8-14(12)18-15-9-4-2-7-13(15)16/h1-4,6-9,19H,5,10-11H2,(H,17,18)
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PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2PK0DN5
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM83820
PNG
(9-Amino-acridinium | 9-acridin-10-iumamine;chlorid...)
Show SMILES Nc1c2ccccc2[nH+]c2ccccc12
Show InChI InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15)/p+1
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PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2PK0DN5
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM83847
PNG
(1-chloranyl-N-[2-(dimethylamino)ethyl]acridine-4-c...)
Show SMILES CN(C)CCNC(=O)c1ccc(Cl)c2cc3ccccc3nc12
Show InChI InChI=1S/C18H18ClN3O/c1-22(2)10-9-20-18(23)13-7-8-15(19)14-11-12-5-3-4-6-16(12)21-17(13)14/h3-8,11H,9-10H2,1-2H3,(H,20,23)
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PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2PK0DN5
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM83846
PNG
(5-(2-(dimethylamino)ethylamino)-8-hydroxy-6H-imida...)
Show SMILES Cl.CN(C)CCNc1ccc2ncn3c2c1c(=O)c1cc(O)ccc31
Show InChI InChI=1S/C18H18N4O2.ClH/c1-21(2)8-7-19-13-4-5-14-17-16(13)18(24)12-9-11(23)3-6-15(12)22(17)10-20-14;/h3-6,9-10,19,23H,7-8H2,1-2H3;1H
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PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2PK0DN5
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
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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PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2PK0DN5
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM48247
PNG
(1-acridinamine | Acridinamine | MLS000521341 | SMR...)
Show SMILES Nc1cccc2nc3ccccc3cc12
Show InChI InChI=1S/C13H10N2/c14-11-5-3-7-13-10(11)8-9-4-1-2-6-12(9)15-13/h1-8H,14H2
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PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2PK0DN5
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM83848
PNG
(MLS002702310 | N-[2-(dimethylamino)ethyl]-1-methox...)
Show SMILES COc1ccc(C(=O)NCCN(C)C)c2nc3ccccc3cc12
Show InChI InChI=1S/C19H21N3O2/c1-22(2)11-10-20-19(23)14-8-9-17(24-3)15-12-13-6-4-5-7-16(13)21-18(14)15/h4-9,12H,10-11H2,1-3H3,(H,20,23)
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PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2PK0DN5
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM83853
PNG
(7-chloranyl-2,3-dihydroimidazo[1,2-f]phenanthridin...)
Show SMILES Clc1ccc2N3CCN=C3c3ccccc3-c2c1
Show InChI InChI=1S/C15H11ClN2/c16-10-5-6-14-13(9-10)11-3-1-2-4-12(11)15-17-7-8-18(14)15/h1-6,9H,7-8H2
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PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2PK0DN5
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM83829
PNG
(4,5-bis(chloranyl)-2-[2-(2,3-dihydro-1,4-benzodiox...)
Show SMILES Clc1cnn(CC(=O)c2ccc3OCCOc3c2)c(=O)c1Cl
Show InChI InChI=1S/C14H10Cl2N2O4/c15-9-6-17-18(14(20)13(9)16)7-10(19)8-1-2-11-12(5-8)22-4-3-21-11/h1-2,5-6H,3-4,7H2
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PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2PK0DN5
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM83845
PNG
(6-Thio-8-N-butylthiotheophylline | 8-(butylthio)-1...)
Show SMILES CCCCSc1nc2n(C)c(=O)n(C)c(=S)c2[nH]1
Show InChI InChI=1S/C11H16N4OS2/c1-4-5-6-18-10-12-7-8(13-10)14(2)11(16)15(3)9(7)17/h4-6H2,1-3H3,(H,12,13)
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PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2PK0DN5
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM83839
PNG
(1,1-dimethyl-3-[4-(3-pyridinylmethyl)-5-sulfanylid...)
Show SMILES CN(C)C(=S)N=c1ssc(=S)n1Cc1cccnc1
Show InChI InChI=1S/C11H12N4S4/c1-14(2)9(16)13-10-15(11(17)19-18-10)7-8-4-3-5-12-6-8/h3-6H,7H2,1-2H3
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PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2PK0DN5
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM50252093
PNG
(6-hydroxybenzo[d][1,3]oxathiol-2-one | CHEMBL44268...)
Show SMILES Oc1ccc2sc(=O)oc2c1
Show InChI InChI=1S/C7H4O3S/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3,8H
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PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2PK0DN5
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM8296
PNG
(3-(2,4-dichlorophenyl)-4-(1-methyl-1H-indol-3-yl)-...)
Show SMILES Cn1cc(C2=C(C(=O)NC2=O)c2ccc(Cl)cc2Cl)c2ccccc12
Show InChI InChI=1S/C19H12Cl2N2O2/c1-23-9-13(11-4-2-3-5-15(11)23)17-16(18(24)22-19(17)25)12-7-6-10(20)8-14(12)21/h2-9H,1H3,(H,22,24,25)
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PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2PK0DN5
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM83804
PNG
(MLS001178428 | N-(2-amino-6-methoxy-5-nitroso-4-py...)
Show SMILES COc1nc(N)nc(NC(=O)c2cccs2)c1N=O
Show InChI InChI=1S/C10H9N5O3S/c1-18-9-6(15-17)7(13-10(11)14-9)12-8(16)5-3-2-4-19-5/h2-4H,1H3,(H3,11,12,13,14,16)
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PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2PK0DN5
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM83786
PNG
(MLS000683363 | N'-(2-bromo-3-phenyl-2-propen-1...)
Show SMILES BrC(C=NNC(=O)c1cc(n[nH]1)-c1ccco1)=Cc1ccccc1
Show InChI InChI=1S/C17H13BrN4O2/c18-13(9-12-5-2-1-3-6-12)11-19-22-17(23)15-10-14(20-21-15)16-7-4-8-24-16/h1-11H,(H,20,21)(H,22,23)/b13-9-,19-11+
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PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2PK0DN5
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM47461
PNG
((E)-3-(5-Chloro-1-methyl-1H-imidazol-2-yl)-1-(2-hy...)
Show SMILES Cn1c(Cl)cnc1\C=C\C(=O)c1ccccc1O
Show InChI InChI=1S/C13H11ClN2O2/c1-16-12(14)8-15-13(16)7-6-11(18)9-4-2-3-5-10(9)17/h2-8,17H,1H3/b7-6+
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PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2PK0DN5
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM83825
PNG
(MLS002170809 | N-(1,3-benzodioxol-5-yl)-2-(4,5-dic...)
Show SMILES Clc1cnn(CC(=O)Nc2ccc3OCOc3c2)c(=O)c1Cl
Show InChI InChI=1S/C13H9Cl2N3O4/c14-8-4-16-18(13(20)12(8)15)5-11(19)17-7-1-2-9-10(3-7)22-6-21-9/h1-4H,5-6H2,(H,17,19)
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PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2PK0DN5
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM50132299
PNG
(1-((2R,3R,4S,5R)-3,4-Dihydroxy-5-hydroxymethyl-tet...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(F)c(=O)[nH]c1=O
Show InChI InChI=1S/C9H11FN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6-,8-/m1/s1
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PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2PK0DN5
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM50154618
PNG
(5-Bromo-3-(2-oxo-2-phenyl-ethylidene)-1,3-dihydro-...)
Show SMILES Brc1ccc2NC(=O)\C(=C/C(=O)c3ccccc3)c2c1
Show InChI InChI=1S/C16H10BrNO2/c17-11-6-7-14-12(8-11)13(16(20)18-14)9-15(19)10-4-2-1-3-5-10/h1-9H,(H,18,20)/b13-9-
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PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2PK0DN5
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM83726
PNG
(8-(4-Chloro-benzylsulfanyl)-3-methyl-7-propyl-3,7-...)
Show SMILES CCCn1c(SCc2ccc(Cl)cc2)nc2n(C)c(=O)[nH]c(=O)c12
Show InChI InChI=1S/C16H17ClN4O2S/c1-3-8-21-12-13(20(2)15(23)19-14(12)22)18-16(21)24-9-10-4-6-11(17)7-5-10/h4-7H,3,8-9H2,1-2H3,(H,19,22,23)
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PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2PK0DN5
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM83858
PNG
(5-hydroxy-6-(hydroxymethyl)-7-oxabicyclo[4.1.0]hep...)
Show SMILES OCC12OC1C(=O)C=CC2O
Show InChI InChI=1S/C7H8O4/c8-3-7-5(10)2-1-4(9)6(7)11-7/h1-2,5-6,8,10H,3H2
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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 (SRISMC) Center Affiliation: The Scripps Research Institute, TS...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2PK0DN5
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM57085
PNG
((3'S,4'R)-1'-(4-chlorophenyl)-2',4'-dicyano-3'-spi...)
Show SMILES COC(=O)[C@@H]1[C@@H](C#N)C2(N(N1C#N)c1ccc(Cl)cc1)c1ccccc1-c1ccccc21
Show InChI InChI=1S/C25H17ClN4O2/c1-32-24(31)23-22(14-27)25(30(29(23)15-28)17-12-10-16(26)11-13-17)20-8-4-2-6-18(20)19-7-3-5-9-21(19)25/h2-13,22-23H,1H3/t22-,23+/m1/s1
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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 (SRISMC) Center Affiliation: The Scripps Research Institute, TS...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2PK0DN5
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM30698
PNG
(2-(2,4-dimethoxyanilino)-7-keto-N-(tetrahydrofurfu...)
Show SMILES COc1ccc(Nc2oc3cc(=O)ccc3cc2C(=O)NCC2CCCO2)c(OC)c1
Show InChI InChI=1S/C23H24N2O6/c1-28-16-7-8-19(21(12-16)29-2)25-23-18(22(27)24-13-17-4-3-9-30-17)10-14-5-6-15(26)11-20(14)31-23/h5-8,10-12,17,25H,3-4,9,13H2,1-2H3,(H,24,27)
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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 (SRISMC) Center Affiliation: The Scripps Research Institute, TS...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2PK0DN5
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM60252
PNG
(MLS000723453 | N'-[(1E)-(6-methylpyridin-2-yl)...)
Show SMILES Cc1cccc(\C=N\NC(=O)c2cccc(c2)[N+]([O-])=O)n1
Show InChI InChI=1S/C14H12N4O3/c1-10-4-2-6-12(16-10)9-15-17-14(19)11-5-3-7-13(8-11)18(20)21/h2-9H,1H3,(H,17,19)/b15-9+
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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 (SRISMC) Center Affiliation: The Scripps Research Institute, TS...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2PK0DN5
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM68128
PNG
(1-chloranyl-7,8-bis(fluoranyl)-3-methyl-pyrido[1,2...)
Show SMILES Cc1cc(Cl)n2c(nc3cc(F)c(F)cc23)c1C#N
Show InChI InChI=1S/C13H6ClF2N3/c1-6-2-12(14)19-11-4-9(16)8(15)3-10(11)18-13(19)7(6)5-17/h2-4H,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 (SRISMC) Center Affiliation: The Scripps Research Institute, TS...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2PK0DN5
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM83790
PNG
(2-{[(5-nitro-2-furyl)methylene]amino}hexahydro-4,6...)
Show SMILES [O-][N+](=O)c1ccc(C=NN2C(=O)C3C(C4C=CC3C3CC43)C2=O)o1
Show InChI InChI=1S/C16H13N3O5/c20-15-13-8-2-3-9(11-5-10(8)11)14(13)16(21)18(15)17-6-7-1-4-12(24-7)19(22)23/h1-4,6,8-11,13-14H,5H2
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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 (SRISMC) Center Affiliation: The Scripps Research Institute, TS...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2PK0DN5
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM83834
PNG
((5R,5aS,8aR,8bS)-5-ethyl-3-[(4-methoxycarbonylphen...)
Show SMILES CC[C@@]1([C@@H]2[C@H]([C@H]3CN=C(SCc4ccc(cc4)C(=O)OC)N13)C(=O)N(Cc1ccccc1)C2=O)C(=O)OC
Show InChI InChI=1S/C28H29N3O6S/c1-4-28(26(35)37-3)22-21(23(32)30(24(22)33)15-17-8-6-5-7-9-17)20-14-29-27(31(20)28)38-16-18-10-12-19(13-11-18)25(34)36-2/h5-13,20-22H,4,14-16H2,1-3H3/t20-,21+,22-,28-/m1/s1
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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 (SRISMC) Center Affiliation: The Scripps Research Institute, TS...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2PK0DN5
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM64749
PNG
(7-(3-fluorophenyl)-5-phenyl-1H-pyrrolo[2,3-d]pyrim...)
Show SMILES Fc1cccc(c1)-n1cc(-c2ccccc2)c2c1nc[nH]c2=S
Show InChI InChI=1S/C18H12FN3S/c19-13-7-4-8-14(9-13)22-10-15(12-5-2-1-3-6-12)16-17(22)20-11-21-18(16)23/h1-11H,(H,20,21,23)
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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 (SRISMC) Center Affiliation: The Scripps Research Institute, TS...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2PK0DN5
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM83798
PNG
((4-Dimethylamino-phenyl)-(phenyl-phenylamino-methy...)
Show SMILES CC(C)OP(=O)(C(Nc1ccccc1)c1ccccc1)c1ccc(cc1)N(C)C
Show InChI InChI=1S/C24H29N2O2P/c1-19(2)28-29(27,23-17-15-22(16-18-23)26(3)4)24(20-11-7-5-8-12-20)25-21-13-9-6-10-14-21/h5-19,24-25H,1-4H3
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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 (SRISMC) Center Affiliation: The Scripps Research Institute, TS...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2PK0DN5
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM67313
PNG
(3-methyl-N-[4-[(E)-1-oxo-3-pyridin-4-ylprop-2-enyl...)
Show SMILES Cc1cccc(c1)C(=O)Nc1ccc(cc1)C(=O)\C=C\c1ccncc1
Show InChI InChI=1S/C22H18N2O2/c1-16-3-2-4-19(15-16)22(26)24-20-8-6-18(7-9-20)21(25)10-5-17-11-13-23-14-12-17/h2-15H,1H3,(H,24,26)/b10-5+
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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 (SRISMC) Center Affiliation: The Scripps Research Institute, TS...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2PK0DN5
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM83789
PNG
(MLS000718916 | N-[3-chloro-4-[4-(1-oxobutyl)-1-pip...)
Show SMILES CCCC(=O)N1CCN(CC1)c1ccc(NC(=O)c2ccc(o2)[N+]([O-])=O)cc1Cl
Show InChI InChI=1S/C19H21ClN4O5/c1-2-3-17(25)23-10-8-22(9-11-23)15-5-4-13(12-14(15)20)21-19(26)16-6-7-18(29-16)24(27)28/h4-7,12H,2-3,8-11H2,1H3,(H,21,26)
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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 (SRISMC) Center Affiliation: The Scripps Research Institute, TS...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2PK0DN5
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM71529
PNG
(6-keto-2-[[2-keto-2-(tetrahydrofurfurylamino)ethyl...)
Show SMILES COc1ccccc1NC(=O)c1cnc(SCC(=O)NCC2CCCO2)n(C)c1=O
Show InChI InChI=1S/C20H24N4O5S/c1-24-19(27)14(18(26)23-15-7-3-4-8-16(15)28-2)11-22-20(24)30-12-17(25)21-10-13-6-5-9-29-13/h3-4,7-8,11,13H,5-6,9-10,12H2,1-2H3,(H,21,25)(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 (SRISMC) Center Affiliation: The Scripps Research Institute, TS...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2PK0DN5
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM50151720
PNG
(ARFORMOTEROL TARTRATE | CHEMBL1363 | CHEMBL605993 ...)
Show SMILES COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1
Show InChI InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/t13-,19+/m1/s1
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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 (SRISMC) Center Affiliation: The Scripps Research Institute, TS...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2PK0DN5
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM37694
PNG
(5-(2,4-dimethoxyphenyl)-N-(4-methoxy-1,3-benzothia...)
Show SMILES COc1ccc(-c2nnc(Nc3nc4c(OC)cccc4s3)o2)c(OC)c1
Show InChI InChI=1S/C18H16N4O4S/c1-23-10-7-8-11(13(9-10)25-3)16-21-22-17(26-16)20-18-19-15-12(24-2)5-4-6-14(15)27-18/h4-9H,1-3H3,(H,19,20,22)
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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 (SRISMC) Center Affiliation: The Scripps Research Institute, TS...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2PK0DN5
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM83811
PNG
(MLS001201284 | N-(1,1-dimethylpropyl)-2-phenyl-2-[...)
Show SMILES CCC(C)(C)NC(=O)C(NS(=O)(=O)c1cccs1)c1ccccc1
Show InChI InChI=1S/C17H22N2O3S2/c1-4-17(2,3)18-16(20)15(13-9-6-5-7-10-13)19-24(21,22)14-11-8-12-23-14/h5-12,15,19H,4H2,1-3H3,(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 (SRISMC) Center Affiliation: The Scripps Research Institute, TS...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2PK0DN5
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM83769
PNG
(2-[[[cyclohexyl(thiophen-2-ylmethyl)amino]-sulfany...)
Show SMILES CCOC(=O)CNC(=S)N(Cc1cccs1)C1CCCCC1
Show InChI InChI=1S/C16H24N2O2S2/c1-2-20-15(19)11-17-16(21)18(12-14-9-6-10-22-14)13-7-4-3-5-8-13/h6,9-10,13H,2-5,7-8,11-12H2,1H3,(H,17,21)
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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 (SRISMC) Center Affiliation: The Scripps Research Institute, TS...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2PK0DN5
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM68588
PNG
(2-(4-carbethoxyphenyl)imino-3-(2-furfuryl)-4-keto-...)
Show SMILES CCOC(=O)c1ccc(cc1)\N=c1/sc(cc(=O)n1Cc1ccco1)C(=O)OC
Show InChI InChI=1S/C20H18N2O6S/c1-3-27-18(24)13-6-8-14(9-7-13)21-20-22(12-15-5-4-10-28-15)17(23)11-16(29-20)19(25)26-2/h4-11H,3,12H2,1-2H3/b21-20-
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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 (SRISMC) Center Affiliation: The Scripps Research Institute, TS...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2PK0DN5
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM83806
PNG
(2-(1H-indol-3-yl)-N-[(2,3,4-trimethoxyphenyl)methy...)
Show SMILES COc1ccc(CNCCc2c[nH]c3ccccc23)c(OC)c1OC
Show InChI InChI=1S/C20H24N2O3/c1-23-18-9-8-15(19(24-2)20(18)25-3)12-21-11-10-14-13-22-17-7-5-4-6-16(14)17/h4-9,13,21-22H,10-12H2,1-3H3
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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 (SRISMC) Center Affiliation: The Scripps Research Institute, TS...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2PK0DN5
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM83860
PNG
(4-(2,4-dinitrophenyl)sulfanylpyrimidine | 4-[(2,4-...)
Show SMILES [O-][N+](=O)c1ccc(Sc2ccncn2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C10H6N4O4S/c15-13(16)7-1-2-9(8(5-7)14(17)18)19-10-3-4-11-6-12-10/h1-6H
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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 (SRISMC) Center Affiliation: The Scripps Research Institute, TS...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2PK0DN5
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM83851
PNG
(3,3-bis(benzenesulfonyl)propanoic acid tert-butyl ...)
Show SMILES CC(C)(C)OC(=O)CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C19H22O6S2/c1-19(2,3)25-17(20)14-18(26(21,22)15-10-6-4-7-11-15)27(23,24)16-12-8-5-9-13-16/h4-13,18H,14H2,1-3H3
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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 (SRISMC) Center Affiliation: The Scripps Research Institute, TS...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2PK0DN5
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM72586
PNG
(2-[[5-chloranyl-2-(dimethylamino)-1-(4-fluoropheny...)
Show SMILES CN(C)c1nc(C=C(C#N)C#N)c(Cl)n1-c1ccc(F)cc1
Show InChI InChI=1S/C15H11ClFN5/c1-21(2)15-20-13(7-10(8-18)9-19)14(16)22(15)12-5-3-11(17)4-6-12/h3-7H,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 (SRISMC) Center Affiliation: The Scripps Research Institute, TS...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2PK0DN5
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM83792
PNG
((2-aminophenyl)-[3-(trifluoromethyl)phenyl]amine |...)
Show SMILES Nc1ccccc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C13H11F3N2/c14-13(15,16)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)17/h1-8,18H,17H2
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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 (SRISMC) Center Affiliation: The Scripps Research Institute, TS...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2PK0DN5
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM83850
PNG
(MLS002702313 | N-[2-(dimethylamino)ethyl]-9-fluora...)
Show SMILES CN(C)CCNC(=O)c1cccc2nc3cccc(F)c3nc12
Show InChI InChI=1S/C17H17FN4O/c1-22(2)10-9-19-17(23)11-5-3-7-13-15(11)21-16-12(18)6-4-8-14(16)20-13/h3-8H,9-10H2,1-2H3,(H,19,23)
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n/an/an/an/a>5.96E+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 (SRISMC) Center Affiliation: The Scripps Research Institute, TS...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2PK0DN5
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM83843
PNG
(1-(2-chlorophenyl)-3-(1-pyridin-2-ylethylideneamin...)
Show SMILES CC(=NNC(=S)Nc1ccccc1Cl)c1ccccn1
Show InChI InChI=1S/C14H13ClN4S/c1-10(12-7-4-5-9-16-12)18-19-14(20)17-13-8-3-2-6-11(13)15/h2-9H,1H3,(H2,17,19,20)
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n/an/an/an/a>5.96E+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 (SRISMC) Center Affiliation: The Scripps Research Institute, TS...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2PK0DN5
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM43164
PNG
(MLS000711584 | N-(3-pyridinylmethylideneamino)-2-(...)
Show SMILES O=C(CSc1cccc2cccnc12)NN=Cc1cccnc1
Show InChI InChI=1S/C17H14N4OS/c22-16(21-20-11-13-4-2-8-18-10-13)12-23-15-7-1-5-14-6-3-9-19-17(14)15/h1-11H,12H2,(H,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 (SRISMC) Center Affiliation: The Scripps Research Institute, TS...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2PK0DN5
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM83823
PNG
(2-[[2-keto-2-(2-piperidinoanilino)ethyl]thio]-N-(p...)
Show SMILES Cc1ccc(NC(=O)CSCC(=O)Nc2ccccc2N2CCCCC2)cc1
Show InChI InChI=1S/C22H27N3O2S/c1-17-9-11-18(12-10-17)23-21(26)15-28-16-22(27)24-19-7-3-4-8-20(19)25-13-5-2-6-14-25/h3-4,7-12H,2,5-6,13-16H2,1H3,(H,23,26)(H,24,27)
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n/an/an/an/a>5.96E+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 (SRISMC) Center Affiliation: The Scripps Research Institute, TS...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2PK0DN5
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM83814
PNG
(2-chloranyl-N-[(Z)-1-[1-(dimethylsulfamoyl)indol-3...)
Show SMILES CN(C)S(=O)(=O)n1cc(\C=C(/NC(=O)c2ccccc2Cl)C(=O)N2CCCC2)c2ccccc12
Show InChI InChI=1S/C24H25ClN4O4S/c1-27(2)34(32,33)29-16-17(18-9-4-6-12-22(18)29)15-21(24(31)28-13-7-8-14-28)26-23(30)19-10-3-5-11-20(19)25/h3-6,9-12,15-16H,7-8,13-14H2,1-2H3,(H,26,30)/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 (SRISMC) Center Affiliation: The Scripps Research Institute, TS...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2PK0DN5
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM68165
PNG
(1-(2-methylpropyl)-7-phenyl-5-(trifluoromethyl)pyr...)
Show SMILES CC(C)Cn1c2nc(cc(c2c(=O)[nH]c1=O)C(F)(F)F)-c1ccccc1
Show InChI InChI=1S/C18H16F3N3O2/c1-10(2)9-24-15-14(16(25)23-17(24)26)12(18(19,20)21)8-13(22-15)11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3,(H,23,25,26)
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n/an/an/an/a>5.96E+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 (SRISMC) Center Affiliation: The Scripps Research Institute, TS...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2PK0DN5
More data for this
Ligand-Target Pair
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