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Compile Data Set for Download or QSAR

Found 241 hits Enz. Inhib. hit(s) with Target = 'FXN frataxin' AND taxid = 5061   
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)
BDBM83817
PNG
((5S,5aR,8aS,8bR)-2-(3-bromophenyl)-5-(4-chlorophen...)
Show SMILES CC[C@]12[C@@H]3[C@H]([C@H](N1C(=O)N(C2=O)c1cccc(Br)c1)c1ccc(Cl)cc1)C(=O)N(C1CCCCC1)C3=O
Show InChI InChI=1S/C28H27BrClN3O4/c1-2-28-22-21(24(34)31(25(22)35)19-8-4-3-5-9-19)23(16-11-13-18(30)14-12-16)33(28)27(37)32(26(28)36)20-10-6-7-17(29)15-20/h6-7,10-15,19,21-23H,2-5,8-9H2,1H3/t21-,22-,23-,28-/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)
BDBM83818
PNG
(3-(3,5-dimethyl-4-piperidin-1-ylsulfonyl-pyrazol-1...)
Show SMILES CCc1ccc(NC(=O)CCn2nc(C)c(c2C)S(=O)(=O)N2CCCCC2)cc1
Show InChI InChI=1S/C21H30N4O3S/c1-4-18-8-10-19(11-9-18)22-20(26)12-15-25-17(3)21(16(2)23-25)29(27,28)24-13-6-5-7-14-24/h8-11H,4-7,12-15H2,1-3H3,(H,22,26)
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PubChem Bioassay (2011)


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


(Aspergillus niger)
BDBM83819
PNG
(MLS001146635 | N-[[(Z)-2-bromanyl-3-phenyl-prop-2-...)
Show SMILES CC(C)c1cc([nH]n1)C(=O)NN=CC(Br)=Cc1ccccc1
Show InChI InChI=1S/C16H17BrN4O/c1-11(2)14-9-15(20-19-14)16(22)21-18-10-13(17)8-12-6-4-3-5-7-12/h3-11H,1-2H3,(H,19,20)(H,21,22)/b13-8-,18-10+
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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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BindingDB Entry DOI: 10.7270/Q2PK0DN5
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM83821
PNG
(8,9-dimethoxy-5,5-dimethyl-3-(2-thienyl)-6H-[1,2,4...)
Show SMILES COc1cc2CC(C)(C)n3c(nnc3-c2cc1OC)-c1cccs1
Show InChI InChI=1S/C18H19N3O2S/c1-18(2)10-11-8-13(22-3)14(23-4)9-12(11)16-19-20-17(21(16)18)15-6-5-7-24-15/h5-9H,10H2,1-4H3
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PubChem Bioassay (2011)


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


(Aspergillus niger)
BDBM83822
PNG
(2-[[3-(2-methoxyethyl)-4-oxidanylidene-5H-pyrimido...)
Show SMILES COCCn1c(SCC(=O)Nc2ccccc2OC)nc2c3ccccc3[nH]c2c1=O
Show InChI InChI=1S/C22H22N4O4S/c1-29-12-11-26-21(28)20-19(14-7-3-4-8-15(14)24-20)25-22(26)31-13-18(27)23-16-9-5-6-10-17(16)30-2/h3-10,24H,11-13H2,1-2H3,(H,23,27)
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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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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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BindingDB Entry DOI: 10.7270/Q2PK0DN5
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM44965
PNG
(5-acetoxy-2-[(amidinothio)methyl]-6-bromo-1-(p-tol...)
Show SMILES CCOC(=O)c1c(CSC(N)=N)n(-c2ccc(C)cc2)c2cc(Br)c(OC(C)=O)cc12
Show InChI InChI=1S/C22H22BrN3O4S/c1-4-29-21(28)20-15-9-19(30-13(3)27)16(23)10-17(15)26(18(20)11-31-22(24)25)14-7-5-12(2)6-8-14/h5-10H,4,11H2,1-3H3,(H3,24,25)
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BindingDB Entry DOI: 10.7270/Q2PK0DN5
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM83824
PNG
(MLS002182868 | N-[2-(dimethylamino)-2-phenyl-ethyl...)
Show SMILES CN(C)C(CNC(=O)CSc1nc2sc3CCCCc3c2c(=O)n1C)c1ccccc1
Show InChI InChI=1S/C23H28N4O2S2/c1-26(2)17(15-9-5-4-6-10-15)13-24-19(28)14-30-23-25-21-20(22(29)27(23)3)16-11-7-8-12-18(16)31-21/h4-6,9-10,17H,7-8,11-14H2,1-3H3,(H,24,28)
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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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BindingDB Entry DOI: 10.7270/Q2PK0DN5
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM83826
PNG
((2S)-2-[[[(2R)-1-ethoxy-1-oxopropan-2-yl]-[(4-meth...)
Show SMILES CCOC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)S(=O)(=O)N(Cc1ccccc1)[C@@H](C(C)C)C(=O)OC
Show InChI InChI=1S/C26H36N2O7S/c1-7-35-25(29)20(4)27(17-22-13-15-23(33-5)16-14-22)36(31,32)28(18-21-11-9-8-10-12-21)24(19(2)3)26(30)34-6/h8-16,19-20,24H,7,17-18H2,1-6H3/t20-,24+/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)
BDBM76777
PNG
(7-[2-(3,5-dimethoxyphenyl)ethynyl]-3-(3-hydroxypro...)
Show SMILES COc1cc(OC)cc(c1)C#Cc1ccc2cc(CCCO)oc(=O)c2c1
Show InChI InChI=1S/C22H20O5/c1-25-19-10-16(11-20(14-19)26-2)6-5-15-7-8-17-13-18(4-3-9-23)27-22(24)21(17)12-15/h7-8,10-14,23H,3-4,9H2,1-2H3
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PubChem Bioassay (2011)


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


(Aspergillus niger)
BDBM83827
PNG
(MLS002425445 | SMR001371371 | cid_44142818)
Show SMILES C[C@]12[C@H]([C@H]3COc4ccccc4[C@@H]3N1C(=O)CN(CCc1c[nH]c3ccccc13)C2=O)c1ccccc1
Show InChI InChI=1S/C31H29N3O3/c1-31-28(20-9-3-2-4-10-20)24-19-37-26-14-8-6-12-23(26)29(24)34(31)27(35)18-33(30(31)36)16-15-21-17-32-25-13-7-5-11-22(21)25/h2-14,17,24,28-29,32H,15-16,18-19H2,1H3/t24-,28+,29+,31-/m1/s1
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BindingDB Entry DOI: 10.7270/Q2PK0DN5
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM83828
PNG
(MLS002245437 | N-[3-(diethylsulfamoyl)-4-methyl-ph...)
Show SMILES CCN(CC)S(=O)(=O)c1cc(NC(=O)CSCc2c(C)noc2C)ccc1C
Show InChI InChI=1S/C19H27N3O4S2/c1-6-22(7-2)28(24,25)18-10-16(9-8-13(18)3)20-19(23)12-27-11-17-14(4)21-26-15(17)5/h8-10H,6-7,11-12H2,1-5H3,(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)
BDBM77170
PNG
(MLS000529376 | N-(2-furanylmethyl)-1-[1-(2-methylb...)
Show SMILES CCC(C)(C)n1nnnc1C(N(Cc1ccco1)Cc1cccs1)c1ccc(C)cc1
Show InChI InChI=1S/C24H29N5OS/c1-5-24(3,4)29-23(25-26-27-29)22(19-12-10-18(2)11-13-19)28(16-20-8-6-14-30-20)17-21-9-7-15-31-21/h6-15,22H,5,16-17H2,1-4H3
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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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BindingDB Entry DOI: 10.7270/Q2PK0DN5
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM83830
PNG
((1S,3R,3aS,6aR)-3-ethyl-1-[[ethyl-(4-methylphenyl)...)
Show SMILES CCN(C[C@H]1N[C@](CC)([C@@H]2[C@H]1C(=O)N(Cc1ccccc1)C2=O)C(=O)OC)S(=O)(=O)c1ccc(C)cc1
Show InChI InChI=1S/C27H33N3O6S/c1-5-27(26(33)36-4)23-22(24(31)30(25(23)32)16-19-10-8-7-9-11-19)21(28-27)17-29(6-2)37(34,35)20-14-12-18(3)13-15-20/h7-15,21-23,28H,5-6,16-17H2,1-4H3/t21-,22+,23-,27-/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)
BDBM83831
PNG
((1S,3R,3aS,6aR)-3-ethyl-1-[[ethyl-(4-methoxyphenyl...)
Show SMILES CCN(C[C@H]1N[C@](CC)([C@@H]2[C@H]1C(=O)N(Cc1ccccc1)C2=O)C(=O)OC)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C27H33N3O7S/c1-5-27(26(33)37-4)23-22(24(31)30(25(23)32)16-18-10-8-7-9-11-18)21(28-27)17-29(6-2)38(34,35)20-14-12-19(36-3)13-15-20/h7-15,21-23,28H,5-6,16-17H2,1-4H3/t21-,22+,23-,27-/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)
BDBM54853
PNG
(BRD-A94563302-001-04-8 | N-[4-[3-(3,6-dichloro-9-c...)
Show SMILES CN(C(C)=O)c1ccc(OCC(O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc23)cc1
Show InChI InChI=1S/C24H22Cl2N2O3/c1-15(29)27(2)18-5-7-20(8-6-18)31-14-19(30)13-28-23-9-3-16(25)11-21(23)22-12-17(26)4-10-24(22)28/h3-12,19,30H,13-14H2,1-2H3
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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)
BDBM83832
PNG
(2-[[2-[methyl(tosyl)amino]benzoyl]amino]-N-propyl-...)
Show SMILES CCCNC(=O)c1ccccc1NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccc(C)cc1
Show InChI InChI=1S/C25H27N3O4S/c1-4-17-26-24(29)20-9-5-7-11-22(20)27-25(30)21-10-6-8-12-23(21)28(3)33(31,32)19-15-13-18(2)14-16-19/h5-16H,4,17H2,1-3H3,(H,26,29)(H,27,30)
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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)
BDBM42060
PNG
(4,5-bis(chloranyl)-2-[2-(4-naphthalen-2-ylsulfonyl...)
Show SMILES Clc1cnn(CC(=O)N2CCN(CC2)S(=O)(=O)c2ccc3ccccc3c2)c(=O)c1Cl
Show InChI InChI=1S/C20H18Cl2N4O4S/c21-17-12-23-26(20(28)19(17)22)13-18(27)24-7-9-25(10-8-24)31(29,30)16-6-5-14-3-1-2-4-15(14)11-16/h1-6,11-12H,7-10,13H2
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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)
BDBM83833
PNG
(MLS002608893 | N-(1-adamantylmethyl)-2-[(1S,12bS)-...)
Show SMILES CC[C@@]12[C@H](CC(CC(=O)NCC34CC5CC(CC(C5)C3)C4)C(=O)N1CCc1c2[nH]c2ccc(OC)cc12)C(=O)N1CCN(CC1)C(=O)c1ccco1
Show InChI InChI=1S/C41H51N5O6/c1-3-41-32(38(49)44-10-12-45(13-11-44)39(50)34-5-4-14-52-34)18-28(19-35(47)42-24-40-21-25-15-26(22-40)17-27(16-25)23-40)37(48)46(41)9-8-30-31-20-29(51-2)6-7-33(31)43-36(30)41/h4-7,14,20,25-28,32,43H,3,8-13,15-19,21-24H2,1-2H3,(H,42,47)/t25?,26?,27?,28?,32-,40?,41+/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)
BDBM71687
PNG
(4-(1-benzotriazolyl)-5-(8-quinolinyloxy)benzene-1,...)
Show SMILES N#Cc1cc(Oc2cccc3cccnc23)c(cc1C#N)-n1nnc2ccccc12
Show InChI InChI=1S/C23H12N6O/c24-13-16-11-20(29-19-8-2-1-7-18(19)27-28-29)22(12-17(16)14-25)30-21-9-3-5-15-6-4-10-26-23(15)21/h1-12H
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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)
BDBM51519
PNG
(9,10-dimethoxy-2-(3-pyridinylmethoxy)-6,7-dihydrop...)
Show SMILES COc1cc2CCn3c(cc(OCc4cccnc4)nc3=O)-c2cc1OC
Show InChI InChI=1S/C20H19N3O4/c1-25-17-8-14-5-7-23-16(15(14)9-18(17)26-2)10-19(22-20(23)24)27-12-13-4-3-6-21-11-13/h3-4,6,8-11H,5,7,12H2,1-2H3
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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)
BDBM67847
PNG
(4-(4-Chloro-phenyl)-5-cyano-2-methyl-6-(thiazol-2-...)
Show SMILES CC1=C(C(C(C#N)C(SCC(=O)Nc2nccs2)=N1)c1ccc(Cl)cc1)C(=O)OCC=C
Show InChI InChI=1S/C22H19ClN4O3S2/c1-3-9-30-21(29)18-13(2)26-20(32-12-17(28)27-22-25-8-10-31-22)16(11-24)19(18)14-4-6-15(23)7-5-14/h3-8,10,16,19H,1,9,12H2,2H3,(H,25,27,28)
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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 (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)
BDBM67846
PNG
(2,7-Bis-(4-methyl-piperidine-1-sulfonyl)-fluoren-9...)
Show SMILES CC1CCN(CC1)S(=O)(=O)c1ccc-2c(c1)C(N=O)c1cc(ccc-21)S(=O)(=O)N1CCC(C)CC1
Show InChI InChI=1S/C25H31N3O5S2/c1-17-7-11-27(12-8-17)34(30,31)19-3-5-21-22-6-4-20(16-24(22)25(26-29)23(21)15-19)35(32,33)28-13-9-18(2)10-14-28/h3-6,15-18,25H,7-14H2,1-2H3
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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)
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)
BDBM83835
PNG
(2-amino-4-[(4-cyanobenzyl)thio]-1-(4-phenylthiazol...)
Show SMILES NC1=NC(SCc2ccc(cc2)C#N)=C(C#N)C2(CCCCC2)C1c1nc(cs1)-c1ccccc1
Show InChI InChI=1S/C28H25N5S2/c29-15-19-9-11-20(12-10-19)17-34-26-22(16-30)28(13-5-2-6-14-28)24(25(31)33-26)27-32-23(18-35-27)21-7-3-1-4-8-21/h1,3-4,7-12,18,24H,2,5-6,13-14,17H2,(H2,31,33)
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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)
BDBM83836
PNG
(1-(2-hydroxyphenyl)-3-(2-pyridinyl)-2-propen-1-one...)
Show SMILES Oc1ccccc1C(=O)C=Cc1ccccn1
Show InChI InChI=1S/C14H11NO2/c16-13-7-2-1-6-12(13)14(17)9-8-11-5-3-4-10-15-11/h1-10,16H
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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)
BDBM80068
PNG
(MLS002693874 | SMR001559815 | [2-[3-(3-nitrophenyl...)
Show SMILES CC(=O)Oc1ccccc1C(=O)\C=C\c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C17H13NO5/c1-12(19)23-17-8-3-2-7-15(17)16(20)10-9-13-5-4-6-14(11-13)18(21)22/h2-11H,1H3/b10-9+
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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)
BDBM83837
PNG
(1,3-dimethyl-8-(1-methylbutylthio)-6-thioxo-7H-pur...)
Show SMILES CCCC(C)Sc1nc2n(C)c(=O)n(C)c(=S)c2[nH]1
Show InChI InChI=1S/C12H18N4OS2/c1-5-6-7(2)19-11-13-8-9(14-11)15(3)12(17)16(4)10(8)18/h7H,5-6H2,1-4H3,(H,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 (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)
BDBM83838
PNG
(1,1-dimethyl-3-[4-(phenylmethyl)-5-sulfanylidene-1...)
Show SMILES CN(C)C(=S)N=c1ssc(=S)n1Cc1ccccc1
Show InChI InChI=1S/C12H13N3S4/c1-14(2)10(16)13-11-15(12(17)19-18-11)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
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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)
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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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)
BDBM83840
PNG
(3-[4-(2-furanylmethyl)-5-sulfanylidene-1,2,4-dithi...)
Show SMILES CN(C)C(=S)N=c1ssc(=S)n1Cc1ccco1
Show InChI InChI=1S/C10H11N3OS4/c1-12(2)8(15)11-9-13(10(16)18-17-9)6-7-4-3-5-14-7/h3-5H,6H2,1-2H3
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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)
BDBM83841
PNG
(MLS002701804 | SMR001565398 | cid_5477390)
Show SMILES COC1\C=C\C=C(C)\Cc2cc(O)c(Cl)c(c2)N(C)C(=O)CC(OC(=O)C(C)C)C2(C)OC2C(C)C2CC1(O)NC(=O)O2
Show InChI InChI=1S/C31H41ClN2O9/c1-16(2)28(37)42-24-14-25(36)34(6)20-12-19(13-21(35)26(20)32)11-17(3)9-8-10-23(40-7)31(39)15-22(41-29(38)33-31)18(4)27-30(24,5)43-27/h8-10,12-13,16,18,22-24,27,35,39H,11,14-15H2,1-7H3,(H,33,38)/b10-8+,17-9+
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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)
BDBM83842
PNG
(MLS002701852 | SMR001565444 | cid_434786)
Show SMILES NC(=O)C1=CC2C3C=CC2(O)C(=O)OC3O1
Show InChI InChI=1S/C10H9NO5/c11-7(12)6-3-5-4-1-2-10(5,14)9(13)16-8(4)15-6/h1-5,8,14H,(H2,11,12)
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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)
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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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)
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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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)
BDBM80079
PNG
(5-bromanyl-1-[[4-methylidene-5-oxidanylidene-2-(4-...)
Show SMILES Brc1cn(CC2(CC(=C)C(=O)O2)c2ccc(cc2)-c2ccccc2)c(=O)[nH]c1=O
Show InChI InChI=1S/C22H17BrN2O4/c1-14-11-22(29-20(14)27,13-25-12-18(23)19(26)24-21(25)28)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-10,12H,1,11,13H2,(H,24,26,28)
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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 (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)
BDBM83844
PNG
(4-amino-4-dithiolanecarboxylic acid | 4-aminodithi...)
Show SMILES NC1(CSSC1)C(O)=O
Show InChI InChI=1S/C4H7NO2S2/c5-4(3(6)7)1-8-9-2-4/h1-2,5H2,(H,6,7)
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n/an/an/an/a>5.98E+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)
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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n/an/an/an/a>5.95E+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)
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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n/an/an/an/a>6.62E+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 (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)
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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n/an/an/an/a>2.21E+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 (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)
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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n/an/an/an/a>5.95E+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)
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>6.63E+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 (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

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)
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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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)
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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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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