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PubChem AID 588504

Compile Data Set for Download or QSAR

Found 241 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
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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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)
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

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)
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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PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2PK0DN5
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...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2PK0DN5
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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PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2PK0DN5
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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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)
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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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)
BDBM83757
PNG
(2-[Benzyl-(2-thiophen-2-yl-acetyl)-amino]-N-cyclop...)
Show SMILES O=C(NC1CCCC1)C(N(Cc1ccccc1)C(=O)Cc1cccs1)c1ccsc1
Show InChI InChI=1S/C24H26N2O2S2/c27-22(15-21-11-6-13-30-21)26(16-18-7-2-1-3-8-18)23(19-12-14-29-17-19)24(28)25-20-9-4-5-10-20/h1-3,6-8,11-14,17,20,23H,4-5,9-10,15-16H2,(H,25,28)
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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 (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)
BDBM83758
PNG
((1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-acetic acid ...)
Show SMILES CC1=CC(C)(C)Nc2ccc(OC(=O)CN3C(=O)c4ccccc4C3=O)cc12
Show InChI InChI=1S/C22H20N2O4/c1-13-11-22(2,3)23-18-9-8-14(10-17(13)18)28-19(25)12-24-20(26)15-6-4-5-7-16(15)21(24)27/h4-11,23H,12H2,1-3H3
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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 (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)
BDBM72152
PNG
(5,8-dinitro-2-(2-pyridinyl)benzo[de]isoquinoline-1...)
Show SMILES [O-][N+](=O)c1cc2C(=O)N(C(=O)c3cc(cc(c1)c23)[N+]([O-])=O)c1ccccn1
Show InChI InChI=1S/C17H8N4O6/c22-16-12-7-10(20(24)25)5-9-6-11(21(26)27)8-13(15(9)12)17(23)19(16)14-3-1-2-4-18-14/h1-8H
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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...


PubChem Bioassay (2011)


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


(Aspergillus niger)
BDBM83766
PNG
((2,2,4-trimethyl-1H-quinolin-6-yl) 3-(1,3-dioxoiso...)
Show SMILES CC1=CC(C)(C)Nc2ccc(OC(=O)CCN3C(=O)c4ccccc4C3=O)cc12
Show InChI InChI=1S/C23H22N2O4/c1-14-13-23(2,3)24-19-9-8-15(12-18(14)19)29-20(26)10-11-25-21(27)16-6-4-5-7-17(16)22(25)28/h4-9,12-13,24H,10-11H2,1-3H3
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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)
BDBM83770
PNG
((1E)-1-(2-thioxo-1,3-benzoxazol-3(2H)-yl)hept-1-en...)
Show SMILES CCCCC(=O)C=Cn1c2ccccc2oc1=S
Show InChI InChI=1S/C14H15NO2S/c1-2-3-6-11(16)9-10-15-12-7-4-5-8-13(12)17-14(15)18/h4-5,7-10H,2-3,6H2,1H3
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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 (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)
BDBM83778
PNG
(MLS000392284 | N-[5-[4-(difluoromethylthio)benzyl]...)
Show SMILES Cc1ccc(cc1)C(=O)Nc1ncc(Cc2ccc(SC(F)F)cc2)s1
Show InChI InChI=1S/C19H16F2N2OS2/c1-12-2-6-14(7-3-12)17(24)23-19-22-11-16(26-19)10-13-4-8-15(9-5-13)25-18(20)21/h2-9,11,18H,10H2,1H3,(H,22,23,24)
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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 (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)
BDBM50474
PNG
(6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-meth...)
Show SMILES CCOC(=O)c1c(CSc2ccc(C)cc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12
Show InChI InChI=1S/C23H27BrN2O3S/c1-6-29-23(28)21-19(13-30-15-9-7-14(2)8-10-15)26(5)18-11-17(24)22(27)16(20(18)21)12-25(3)4/h7-11,27H,6,12-13H2,1-5H3
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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)
BDBM83794
PNG
(MLS000516284 | N-[(6-amino-1-benzyl-2,4-diketo-pyr...)
Show SMILES COCCCN(C(=S)NC(=O)C12CC3CC(CC(C3)C1)C2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
Show InChI InChI=1S/C27H35N5O4S/c1-36-9-5-8-31(21-22(28)32(25(35)29-23(21)33)16-17-6-3-2-4-7-17)26(37)30-24(34)27-13-18-10-19(14-27)12-20(11-18)15-27/h2-4,6-7,18-20H,5,8-16,28H2,1H3,(H,29,33,35)(H,30,34,37)
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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)
BDBM55974
PNG
(1-{4-[3-(4-tert-Butyl-benzyl)-7-hydroxy-3H-[1,2,3]...)
Show SMILES CC(C)(C)c1ccc(Cn2nnc3c2nc([nH]c3=O)C2CCN(CC2)C(=O)Cc2cccs2)cc1
Show InChI InChI=1S/C26H30N6O2S/c1-26(2,3)19-8-6-17(7-9-19)16-32-24-22(29-30-32)25(34)28-23(27-24)18-10-12-31(13-11-18)21(33)15-20-5-4-14-35-20/h4-9,14,18H,10-13,15-16H2,1-3H3,(H,27,28,34)
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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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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)
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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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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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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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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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)
BDBM83864
PNG
(3-(5-acetyl-2-methoxy-benzyl)-5-(2-methoxyphenyl)-...)
Show SMILES COc1ccc(cc1CC1(C)C(=O)Nc2ccc(cc12)-c1ccccc1OC)C(C)=O
Show InChI InChI=1S/C26H25NO4/c1-16(28)17-10-12-23(30-3)19(13-17)15-26(2)21-14-18(9-11-22(21)27-25(26)29)20-7-5-6-8-24(20)31-4/h5-14H,15H2,1-4H3,(H,27,29)
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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 (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)
BDBM83865
PNG
(4-(1-amino-3-phenylpropyl)-N-(6-methoxy-2-pyridiny...)
Show SMILES COc1cccc(Nc2nc(cs2)C(N)CCc2ccccc2)n1
Show InChI InChI=1S/C18H20N4OS/c1-23-17-9-5-8-16(21-17)22-18-20-15(12-24-18)14(19)11-10-13-6-3-2-4-7-13/h2-9,12,14H,10-11,19H2,1H3,(H,20,21,22)
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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)
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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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)
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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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)
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

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)
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

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)
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

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)
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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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)
BDBM83761
PNG
(2-[[2-[benzenesulfonyl(methyl)amino]benzoyl]amino]...)
Show SMILES CCCNC(=O)c1ccccc1NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C24H25N3O4S/c1-3-17-25-23(28)19-13-7-9-15-21(19)26-24(29)20-14-8-10-16-22(20)27(2)32(30,31)18-11-5-4-6-12-18/h4-16H,3,17H2,1-2H3,(H,25,28)(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 (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)
BDBM68014
PNG
(4-chloranyl-N-[2-[(4-chlorophenyl)amino]-2-phenyl-...)
Show SMILES Clc1ccc(NC(CNS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)cc1
Show InChI InChI=1S/C20H18Cl2N2O2S/c21-16-6-10-18(11-7-16)24-20(15-4-2-1-3-5-15)14-23-27(25,26)19-12-8-17(22)9-13-19/h1-13,20,23-24H,14H2
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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)
BDBM42064
PNG
(1-[1-(2-chlorophenyl)-2-keto-cyclohexyl]-3-cyclohe...)
Show SMILES CN(C(=S)NC1CCCCC1)C1(CCCCC1=O)c1ccccc1Cl
Show InChI InChI=1S/C20H27ClN2OS/c1-23(19(25)22-15-9-3-2-4-10-15)20(14-8-7-13-18(20)24)16-11-5-6-12-17(16)21/h5-6,11-12,15H,2-4,7-10,13-14H2,1H3,(H,22,25)
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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)
BDBM83783
PNG
(2-[[2-(4-chlorophenyl)-5-(4-methoxyphenyl)-1H-imid...)
Show SMILES COc1ccc(cc1)-c1nc([nH]c1SCC(=O)Nc1nccs1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C21H17ClN4O2S2/c1-28-16-8-4-13(5-9-16)18-20(30-12-17(27)24-21-23-10-11-29-21)26-19(25-18)14-2-6-15(22)7-3-14/h2-11H,12H2,1H3,(H,25,26)(H,23,24,27)
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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)
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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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)
BDBM71104
PNG
(2-chloranyl-1-[1-(4-methoxyphenyl)-2,5-dimethyl-py...)
Show SMILES COc1ccc(cc1)-n1c(C)cc(C(=O)CCl)c1C
Show InChI InChI=1S/C15H16ClNO2/c1-10-8-14(15(18)9-16)11(2)17(10)12-4-6-13(19-3)7-5-12/h4-8H,9H2,1-3H3
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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)
BDBM65503
PNG
(2-chlorobenzoic acid [5-chloro-7-(4-morpholinylmet...)
Show SMILES Clc1ccccc1C(=O)Oc1c(CN2CCOCC2)cc(Cl)c2cccnc12
Show InChI InChI=1S/C21H18Cl2N2O3/c22-17-6-2-1-4-16(17)21(26)28-20-14(13-25-8-10-27-11-9-25)12-18(23)15-5-3-7-24-19(15)20/h1-7,12H,8-11,13H2
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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)
BDBM83796
PNG
(3-[(3,4-dimethoxyphenyl)methyl]-N-[2-(4-fluorophen...)
Show SMILES COc1ccc(Cn2nnc3c2nc([nH]c3=O)C(=O)NCCc2ccc(F)cc2)cc1OC
Show InChI InChI=1S/C22H21FN6O4/c1-32-16-8-5-14(11-17(16)33-2)12-29-20-18(27-28-29)21(30)26-19(25-20)22(31)24-10-9-13-3-6-15(23)7-4-13/h3-8,11H,9-10,12H2,1-2H3,(H,24,31)(H,25,26,30)
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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)
BDBM50744
PNG
((3Z)-3-[2-(1,3-benzodioxol-5-yl)-2-keto-ethylidene...)
Show SMILES Brc1ccc2NC(=O)\C(=C/C(=O)c3ccc4OCOc4c3)c2c1
Show InChI InChI=1S/C17H10BrNO4/c18-10-2-3-13-11(6-10)12(17(21)19-13)7-14(20)9-1-4-15-16(5-9)23-8-22-15/h1-7H,8H2,(H,19,21)/b12-7-
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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 (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)
BDBM83807
PNG
(2-(4-isobutylphenyl)-N'-phenethyl-propionamidine;h...)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(N)=NCCc1ccccc1
Show InChI InChI=1S/C21H28N2/c1-16(2)15-19-9-11-20(12-10-19)17(3)21(22)23-14-13-18-7-5-4-6-8-18/h4-12,16-17H,13-15H2,1-3H3,(H2,22,23)
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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 (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)
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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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)
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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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)
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)
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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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)
BDBM83854
PNG
(7-bromanyl-2,3-dihydroimidazo[1,2-f]phenanthridine...)
Show SMILES Brc1ccc2N3CCN=C3c3ccccc3-c2c1
Show InChI InChI=1S/C15H11BrN2/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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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)
BDBM83859
PNG
(5-methoxy-2-(2-pyrrolidin-1-ylethyl)benzo[de]isoqu...)
Show SMILES COc1cc2C(=O)N(CCN3CCCC3)C(=O)c3cccc(c1)c23
Show InChI InChI=1S/C19H20N2O3/c1-24-14-11-13-5-4-6-15-17(13)16(12-14)19(23)21(18(15)22)10-9-20-7-2-3-8-20/h4-6,11-12H,2-3,7-10H2,1H3
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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
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* indicates data uncertainty>20%