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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
(Institution)
LigandTarget
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)
BDBM78521
PNG
(2-[4-(5-Fluoro-2-methyl-benzoimidazol-1-yl)-piperi...)
Show SMILES COc1ccccc1NC(=O)CN1CCC(CC1)n1c(C)nc2cc(F)ccc12
Show InChI InChI=1S/C22H25FN4O2/c1-15-24-19-13-16(23)7-8-20(19)27(15)17-9-11-26(12-10-17)14-22(28)25-18-5-3-4-6-21(18)29-2/h3-8,13,17H,9-12,14H2,1-2H3,(H,25,28)
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Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM83724
PNG
(7-Butyl-8-(4-chloro-benzylsulfanyl)-3-methyl-3,7-d...)
Show SMILES CCCCn1c(SCc2ccc(Cl)cc2)nc2n(C)c(=O)[nH]c(=O)c12
Show InChI InChI=1S/C17H19ClN4O2S/c1-3-4-9-22-13-14(21(2)16(24)20-15(13)23)19-17(22)25-10-11-5-7-12(18)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,20,23,24)
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Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM83725
PNG
(2-[2-methyl-1-[1-(tosylmethyl)tetrazol-5-yl]propyl...)
Show SMILES CC(C)C(N1CCc2ccccc2C1)c1nnnn1CS(=O)(=O)c1ccc(C)cc1
Show InChI InChI=1S/C22H27N5O2S/c1-16(2)21(26-13-12-18-6-4-5-7-19(18)14-26)22-23-24-25-27(22)15-30(28,29)20-10-8-17(3)9-11-20/h4-11,16,21H,12-15H2,1-3H3
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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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Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM83727
PNG
(2-(2-Isopropyl-5,6-dimethyl-thieno[2,3-d]pyrimidin...)
Show SMILES CC(C)c1nc(SCC(=O)Nc2cc(C)on2)c2c(C)c(C)sc2n1
Show InChI InChI=1S/C17H20N4O2S2/c1-8(2)15-19-16(14-10(4)11(5)25-17(14)20-15)24-7-13(22)18-12-6-9(3)23-21-12/h6,8H,7H2,1-5H3,(H,18,21,22)
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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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Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM30711
PNG
(2-amino-1-cyclohexyl-3-pyrrolo[3,2-b]quinoxalineca...)
Show SMILES Nc1c(C#N)c2nc3ccccc3nc2n1C1CCCCC1
Show InChI InChI=1S/C17H17N5/c18-10-12-15-17(21-14-9-5-4-8-13(14)20-15)22(16(12)19)11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7,19H2
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Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM83728
PNG
(5-(3,4-dimethoxyphenyl)-N-(2-oxolanylmethyl)-7-(tr...)
Show SMILES COc1ccc(cc1OC)C1CC(n2ncc(C(=O)NCC3CCCO3)c2N1)C(F)(F)F
Show InChI InChI=1S/C21H25F3N4O4/c1-30-16-6-5-12(8-17(16)31-2)15-9-18(21(22,23)24)28-19(27-15)14(11-26-28)20(29)25-10-13-4-3-7-32-13/h5-6,8,11,13,15,18,27H,3-4,7,9-10H2,1-2H3,(H,25,29)
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Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM83729
PNG
(MLS000030492 | SMR000035365 | cid_659787)
Show SMILES COC(=O)c1ccc(CSc2ncnc3c2sc2nc(N4CCOCC4)c4CCCCc4c32)o1
Show InChI InChI=1S/C24H24N4O4S2/c1-30-24(29)17-7-6-14(32-17)12-33-23-20-19(25-13-26-23)18-15-4-2-3-5-16(15)21(27-22(18)34-20)28-8-10-31-11-9-28/h6-7,13H,2-5,8-12H2,1H3
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Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM83730
PNG
((2S,3S)-2-(1-adamantylcarbonyl)-5-azanyl-3-pyridin...)
Show SMILES N=C1S[C@@H]([C@H](C1C#N)c1ccncc1)C(=O)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C21H23N3OS/c22-11-16-17(15-1-3-24-4-2-15)18(26-20(16)23)19(25)21-8-12-5-13(9-21)7-14(6-12)10-21/h1-4,12-14,16-18,23H,5-10H2/t12?,13?,14?,16?,17-,18-,21?/m0/s1
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Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM83731
PNG
(3-cyclohexyl-6-(3,4-dimethoxyphenyl)-[1,2,4]triazo...)
Show SMILES COc1ccc(cc1OC)-c1nn2c(nnc2s1)C1CCCCC1
Show InChI InChI=1S/C17H20N4O2S/c1-22-13-9-8-12(10-14(13)23-2)16-20-21-15(18-19-17(21)24-16)11-6-4-3-5-7-11/h8-11H,3-7H2,1-2H3
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Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM83732
PNG
(6-cyclohexyl-3-(3,4-dimethoxyphenyl)-[1,2,4]triazo...)
Show SMILES COc1ccc(cc1OC)-c1nnc2sc(nn12)C1CCCCC1
Show InChI InChI=1S/C17H20N4O2S/c1-22-13-9-8-12(10-14(13)23-2)15-18-19-17-21(15)20-16(24-17)11-6-4-3-5-7-11/h8-11H,3-7H2,1-2H3
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Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM83733
PNG
(3-cyclohexyl-6-(2,4,5-trimethoxyphenyl)-[1,2,4]tri...)
Show SMILES COc1cc(OC)c(cc1OC)-c1nn2c(nnc2s1)C1CCCCC1
Show InChI InChI=1S/C18H22N4O3S/c1-23-13-10-15(25-3)14(24-2)9-12(13)17-21-22-16(19-20-18(22)26-17)11-7-5-4-6-8-11/h9-11H,4-8H2,1-3H3
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Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM83734
PNG
(1-amyl-2-(2-furoylimino)-5-keto-dipyrido[1,2-d:3',...)
Show SMILES CCCCCn1c2nc3ccccn3c(=O)c2cc(C(=O)OCC)\c1=N/C(=O)c1ccco1
Show InChI InChI=1S/C24H24N4O5/c1-3-5-7-13-28-20-16(23(30)27-12-8-6-11-19(27)25-20)15-17(24(31)32-4-2)21(28)26-22(29)18-10-9-14-33-18/h6,8-12,14-15H,3-5,7,13H2,1-2H3/b26-21+
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Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM83735
PNG
(MLS000082615 | SMR000045768 | cid_664720)
Show SMILES CC(C)c1nc2sc3c(NCc4ccco4)ncnc3c2c2CC(C)(C)OCc12
Show InChI InChI=1S/C22H24N4O2S/c1-12(2)17-15-10-28-22(3,4)8-14(15)16-18-19(29-21(16)26-17)20(25-11-24-18)23-9-13-6-5-7-27-13/h5-7,11-12H,8-10H2,1-4H3,(H,23,24,25)
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Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM47557
PNG
(2-(cyclooctylamino)-9,10-dimethoxy-6,7-dihydropyri...)
Show SMILES COc1cc2CCn3c(cc(NC4CCCCCCC4)nc3=O)-c2cc1OC
Show InChI InChI=1S/C22H29N3O3/c1-27-19-12-15-10-11-25-18(17(15)13-20(19)28-2)14-21(24-22(25)26)23-16-8-6-4-3-5-7-9-16/h12-14,16H,3-11H2,1-2H3,(H,23,24,26)
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Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM83736
PNG
((3Z)-5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(6-oxidany...)
Show SMILES COc1ccc(CCN2C(c3c(n[nH]c3C2=O)-c2ccccc2O)c2ccccc2)cc1OC
Show InChI InChI=1S/C27H25N3O4/c1-33-21-13-12-17(16-22(21)34-2)14-15-30-26(18-8-4-3-5-9-18)23-24(28-29-25(23)27(30)32)19-10-6-7-11-20(19)31/h3-13,16,26,31H,14-15H2,1-2H3,(H,28,29)
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Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM83737
PNG
(4-(4-fluorobenzyl)-N-(2-morpholin-4-ylethyl)-4H-th...)
Show SMILES Fc1ccc(Cn2c(cc3sccc23)C(=O)NCCN2CCOCC2)cc1
Show InChI InChI=1S/C20H22FN3O2S/c21-16-3-1-15(2-4-16)14-24-17-5-12-27-19(17)13-18(24)20(25)22-6-7-23-8-10-26-11-9-23/h1-5,12-13H,6-11,14H2,(H,22,25)
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Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM41394
PNG
(5-(2,5-dimethoxyphenyl)-N-[3,5-dimethyl-1-(phenylm...)
Show SMILES COc1ccc(OC)c(c1)-c1cc(no1)C(=O)Nc1c(C)nn(Cc2ccccc2)c1C
Show InChI InChI=1S/C24H24N4O4/c1-15-23(16(2)28(26-15)14-17-8-6-5-7-9-17)25-24(29)20-13-22(32-27-20)19-12-18(30-3)10-11-21(19)31-4/h5-13H,14H2,1-4H3,(H,25,29)
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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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Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM83738
PNG
(2-amino-6-(cyanomethylsulfanyl)-4-cyclohexylpyridi...)
Show SMILES Nc1nc(SCC#N)c(C#N)c(C2CCCCC2)c1C#N
Show InChI InChI=1S/C15H15N5S/c16-6-7-21-15-12(9-18)13(10-4-2-1-3-5-10)11(8-17)14(19)20-15/h10H,1-5,7H2,(H2,19,20)
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Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM83739
PNG
(2-[(6-amino-3,5-dicyano-4-p-phenetyl-2-pyridyl)thi...)
Show SMILES CCOC(=O)CSc1nc(N)c(C#N)c(-c2ccc(OCC)cc2)c1C#N
Show InChI InChI=1S/C19H18N4O3S/c1-3-25-13-7-5-12(6-8-13)17-14(9-20)18(22)23-19(15(17)10-21)27-11-16(24)26-4-2/h5-8H,3-4,11H2,1-2H3,(H2,22,23)
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The Scripps Research Institute Molecular Screening Center

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More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM75963
PNG
(MLS000087711 | N-[4-[(3-bromanyl-4-ethoxy-phenyl)c...)
Show SMILES CCOc1ccc(cc1Br)C(=O)Nc1ccc(NC(=O)c2ccco2)c(Cl)c1
Show InChI InChI=1S/C20H16BrClN2O4/c1-2-27-17-8-5-12(10-14(17)21)19(25)23-13-6-7-16(15(22)11-13)24-20(26)18-4-3-9-28-18/h3-11H,2H2,1H3,(H,23,25)(H,24,26)
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The Scripps Research Institute Molecular Screening Center

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Citation and Details
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM83740
PNG
(2-amino-6-cyclopropyl-4-phenyl-3-pyridinecarbonitr...)
Show SMILES Nc1nc(cc(-c2ccccc2)c1C#N)C1CC1
Show InChI InChI=1S/C15H13N3/c16-9-13-12(10-4-2-1-3-5-10)8-14(11-6-7-11)18-15(13)17/h1-5,8,11H,6-7H2,(H2,17,18)
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The Scripps Research Institute Molecular Screening Center

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Citation and Details
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM83741
PNG
(5-(3,4-dihydro-1(2H)-quinolinylsulfonyl)-1,3-dimet...)
Show SMILES Cn1c2ccc(cc2n(C)c1=O)S(=O)(=O)N1CCCc2ccccc12
Show InChI InChI=1S/C18H19N3O3S/c1-19-16-10-9-14(12-17(16)20(2)18(19)22)25(23,24)21-11-5-7-13-6-3-4-8-15(13)21/h3-4,6,8-10,12H,5,7,11H2,1-2H3
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The Scripps Research Institute Molecular Screening Center

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Citation and Details
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

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Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRISMC) Center Affiliation: The Scripps Research Institute, TS...


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More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM44723
PNG
(7-(3-methylphenyl)-5-phenyl-1,5,6,7-tetrahydro-[1,...)
Show SMILES Cc1cccc(c1)C1CC(Nc2ncnn12)c1ccccc1
Show InChI InChI=1S/C18H18N4/c1-13-6-5-9-15(10-13)17-11-16(14-7-3-2-4-8-14)21-18-19-12-20-22(17)18/h2-10,12,16-17H,11H2,1H3,(H,19,20,21)
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The Scripps Research Institute Molecular Screening Center

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Citation and Details
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM83742
PNG
(MLS000118956 | N-(3-chloranyl-4-methoxy-phenyl)-1-...)
Show SMILES COc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc3NC(=O)CCc3c2)cc1Cl
Show InChI InChI=1S/C21H22ClN3O5S/c1-30-19-8-5-14(12-16(19)22)23-21(27)18-3-2-10-25(18)31(28,29)15-6-7-17-13(11-15)4-9-20(26)24-17/h5-8,11-12,18H,2-4,9-10H2,1H3,(H,23,27)(H,24,26)
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The Scripps Research Institute Molecular Screening Center

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More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM34528
PNG
(8-[(E)-but-2-enyl]sulfanyl-3-methyl-7-[(4-methylph...)
Show SMILES C\C=C\CSc1nc2n(C)c(=O)[nH]c(=O)c2n1Cc1ccc(C)cc1
Show InChI InChI=1S/C18H20N4O2S/c1-4-5-10-25-18-19-15-14(16(23)20-17(24)21(15)3)22(18)11-13-8-6-12(2)7-9-13/h4-9H,10-11H2,1-3H3,(H,20,23,24)/b5-4+
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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 (SRISMC) Center Affiliation: The Scripps Research Institute, TS...


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More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM64979
PNG
(9-(1,3-benzodioxol-5-yl)-4-hydroxy-6,7-dimethoxy-3...)
Show SMILES COc1cc2c(O)c3COC(=O)c3c(-c3ccc4OCOc4c3)c2cc1OC
Show InChI InChI=1S/C21H16O7/c1-24-15-6-11-12(7-16(15)25-2)20(22)13-8-26-21(23)19(13)18(11)10-3-4-14-17(5-10)28-9-27-14/h3-7,22H,8-9H2,1-2H3
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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 (SRISMC) Center Affiliation: The Scripps Research Institute, TS...


Citation and Details
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM83743
PNG
(2-amino-4-(2-furanyl)-6-(2-methylpropyl)-3-pyridin...)
Show SMILES CC(C)Cc1cc(-c2ccco2)c(C#N)c(N)n1
Show InChI InChI=1S/C14H15N3O/c1-9(2)6-10-7-11(13-4-3-5-18-13)12(8-15)14(16)17-10/h3-5,7,9H,6H2,1-2H3,(H2,16,17)
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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 (SRISMC) Center Affiliation: The Scripps Research Institute, TS...


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More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM42880
PNG
((phenylmethyl) 4-(3-methoxy-4-oxidanyl-phenyl)-6-m...)
Show SMILES COc1cc(ccc1O)C1NC(=O)N=C(C)C1C(=O)OCc1ccccc1
Show InChI InChI=1S/C20H20N2O5/c1-12-17(19(24)27-11-13-6-4-3-5-7-13)18(22-20(25)21-12)14-8-9-15(23)16(10-14)26-2/h3-10,17-18,23H,11H2,1-2H3,(H,22,25)
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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 (SRISMC) Center Affiliation: The Scripps Research Institute, TS...


Citation and Details
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM83744
PNG
(6BETA-ACETOXY-8,13-EPOXY-1ALPHA,7BETA,9ALPHA-TRIHY...)
Show SMILES CC(=O)O[C@@H]1[C@H](O)[C@@]2(C)O[C@](C)(CC(=O)[C@]2(O)[C@@]2(C)[C@@H](O)CCC(C)(C)[C@H]12)C=C
Show InChI InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(28-12(2)23)17(26)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1
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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 (SRISMC) Center Affiliation: The Scripps Research Institute, TS...


Citation and Details
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM77099
PNG
(2-N,2-N,7-N,7-N-tetraethyl-9-hydroxyiminofluorene-...)
Show SMILES CCN(CC)S(=O)(=O)c1ccc-2c(c1)C(N=O)c1cc(ccc-21)S(=O)(=O)N(CC)CC
Show InChI InChI=1S/C21H27N3O5S2/c1-5-23(6-2)30(26,27)15-9-11-17-18-12-10-16(31(28,29)24(7-3)8-4)14-20(18)21(22-25)19(17)13-15/h9-14,21H,5-8H2,1-4H3
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The Scripps Research Institute Molecular Screening Center

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Citation and Details
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM83745
PNG
(4-(3-Chloro-4-hydroxy-5-methoxy-phenyl)-1,6-dimeth...)
Show SMILES COC(=O)C1=C(C)N(C)C(=O)NC1c1cc(Cl)c(O)c(OC)c1
Show InChI InChI=1S/C15H17ClN2O5/c1-7-11(14(20)23-4)12(17-15(21)18(7)2)8-5-9(16)13(19)10(6-8)22-3/h5-6,12,19H,1-4H3,(H,17,21)
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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 (SRISMC) Center Affiliation: The Scripps Research Institute, TS...


Citation and Details
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM83746
PNG
(9-(2-p-Tolyloxy-ethyl)-9H-purin-6-ylamine | 9-[2-(...)
Show SMILES Cc1ccc(OCCn2cnc3c(N)ncnc23)cc1
Show InChI InChI=1S/C14H15N5O/c1-10-2-4-11(5-3-10)20-7-6-19-9-18-12-13(15)16-8-17-14(12)19/h2-5,8-9H,6-7H2,1H3,(H2,15,16,17)
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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 (SRISMC) Center Affiliation: The Scripps Research Institute, TS...


Citation and Details
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM83747
PNG
(1-Amino-5-ethyl-6,7,8,9-tetrahydro-thieno[2,3-c]is...)
Show SMILES CCc1nc2sc(C#N)c(N)c2c2CCCCc12
Show InChI InChI=1S/C14H15N3S/c1-2-10-8-5-3-4-6-9(8)12-13(16)11(7-15)18-14(12)17-10/h2-6,16H2,1H3
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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 (SRISMC) Center Affiliation: The Scripps Research Institute, TS...


Citation and Details
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM40315
PNG
(MLS000526075 | N-[4-[6-(2-thenoylamino)-1H-benzimi...)
Show SMILES O=C(Nc1ccc(cc1)-c1nc2ccc(NC(=O)c3cccs3)cc2[nH]1)c1cccs1
Show InChI InChI=1S/C23H16N4O2S2/c28-22(19-3-1-11-30-19)24-15-7-5-14(6-8-15)21-26-17-10-9-16(13-18(17)27-21)25-23(29)20-4-2-12-31-20/h1-13H,(H,24,28)(H,25,29)(H,26,27)
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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 (SRISMC) Center Affiliation: The Scripps Research Institute, TS...


Citation and Details
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM83748
PNG
(1-(1-tert-butyl-1,2,3,4-tetrazol-5-yl)-N-(furan-2-...)
Show SMILES CC(C)(C)n1nnnc1C(N(Cc1ccco1)Cc1ccccc1)c1cccnc1
Show InChI InChI=1S/C23H26N6O/c1-23(2,3)29-22(25-26-27-29)21(19-11-7-13-24-15-19)28(17-20-12-8-14-30-20)16-18-9-5-4-6-10-18/h4-15,21H,16-17H2,1-3H3
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The Scripps Research Institute Molecular Screening Center

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Citation and Details
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

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Citation and Details
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM61665
PNG
(3-(4-chlorophenyl)-1-(4-methylanilino)pyrrole-2,5-...)
Show SMILES Cc1ccc(NN2C(=O)C=C(C2=O)c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C17H13ClN2O2/c1-11-2-8-14(9-3-11)19-20-16(21)10-15(17(20)22)12-4-6-13(18)7-5-12/h2-10,19H,1H3
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The Scripps Research Institute Molecular Screening Center

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Citation and Details
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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The Scripps Research Institute Molecular Screening Center

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Citation and Details
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM58965
PNG
(2-(2,4-dinitrophenyl)sulfanyl-1,3-benzoxazole | 2-...)
Show SMILES [O-][N+](=O)c1ccc(Sc2nc3ccccc3o2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C13H7N3O5S/c17-15(18)8-5-6-12(10(7-8)16(19)20)22-13-14-9-3-1-2-4-11(9)21-13/h1-7H
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The Scripps Research Institute Molecular Screening Center

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More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM83749
PNG
(2-[(E)-2-(3-methyl-2-thienyl)vinyl]quinolin-8-ol |...)
Show SMILES Cc1ccsc1\C=C\c1ccc2cccc(O)c2n1
Show InChI InChI=1S/C16H13NOS/c1-11-9-10-19-15(11)8-7-13-6-5-12-3-2-4-14(18)16(12)17-13/h2-10,18H,1H3/b8-7+
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The Scripps Research Institute Molecular Screening Center

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Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM47413
PNG
(3-Cyclohexyl-6-(3,4-dimethoxy-phenyl)-7H-[1,2,4]tr...)
Show SMILES COc1ccc(cc1OC)C1=Nn2c(SC1)nnc2C1CCCCC1
Show InChI InChI=1S/C18H22N4O2S/c1-23-15-9-8-13(10-16(15)24-2)14-11-25-18-20-19-17(22(18)21-14)12-6-4-3-5-7-12/h8-10,12H,3-7,11H2,1-2H3
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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 (SRISMC) Center Affiliation: The Scripps Research Institute, TS...


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More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM83750
PNG
(2-[(3-allyl-4-keto-5-phenyl-thieno[2,3-d]pyrimidin...)
Show SMILES CC(Sc1nc2scc(-c3ccccc3)c2c(=O)n1CC=C)C(=O)NCc1ccc2OCOc2c1
Show InChI InChI=1S/C26H23N3O4S2/c1-3-11-29-25(31)22-19(18-7-5-4-6-8-18)14-34-24(22)28-26(29)35-16(2)23(30)27-13-17-9-10-20-21(12-17)33-15-32-20/h3-10,12,14,16H,1,11,13,15H2,2H3,(H,27,30)
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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 (SRISMC) Center Affiliation: The Scripps Research Institute, TS...


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More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM48505
PNG
(4,5-bis(chloranyl)-2-[2-(4-ethylphenyl)-2-oxidanyl...)
Show SMILES CCc1ccc(cc1)C(=O)Cn1ncc(Cl)c(Cl)c1=O
Show InChI InChI=1S/C14H12Cl2N2O2/c1-2-9-3-5-10(6-4-9)12(19)8-18-14(20)13(16)11(15)7-17-18/h3-7H,2,8H2,1H3
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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 (SRISMC) Center Affiliation: The Scripps Research Institute, TS...


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More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM83751
PNG
(MLS000536188 | SMR000155491 | [3-amino-4-(1,3-benz...)
Show SMILES Nc1c(sc(NCC=C)c1-c1nc2ccccc2s1)C(=O)c1ccccc1
Show InChI InChI=1S/C21H17N3OS2/c1-2-12-23-20-16(21-24-14-10-6-7-11-15(14)26-21)17(22)19(27-20)18(25)13-8-4-3-5-9-13/h2-11,23H,1,12,22H2
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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 (SRISMC) Center Affiliation: The Scripps Research Institute, TS...


Citation and Details
More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM83752
PNG
(MLS000547539 | N-(6-allyloxy-1H-benzimidazol-2-yl)...)
Show SMILES COC(=O)Nc1nc2ccc(OCC=C)cc2[nH]1
Show InChI InChI=1S/C12H13N3O3/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h3-5,7H,1,6H2,2H3,(H2,13,14,15,16)
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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 (SRISMC) Center Affiliation: The Scripps Research Institute, TS...


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More data for this
Ligand-Target Pair
FXN frataxin


(Aspergillus niger)
BDBM40256
PNG
(3-keto-N-(2-nitrophenyl)-2,5-dihydro-1H-pyrido[1,2...)
Show SMILES [O-][N+](=O)c1ccccc1NC(=O)[C-]1c2[nH]c3ccccc3[n+]2CCC1=O
Show InChI InChI=1S/C18H13N4O4/c23-15-9-10-21-13-7-3-1-5-11(13)19-17(21)16(15)18(24)20-12-6-2-4-8-14(12)22(25)26/h1-8H,9-10H2,(H,20,24)/q-1/p+1
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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 (SRISMC) Center Affiliation: The Scripps Research Institute, TS...


Citation and Details
More data for this
Ligand-Target Pair
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