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PubMed code 26348784

Compile data set for download or QSAR
Found 22 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
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))		BDBM50120405
PNG
(CHEMBL3617824)
Show SMILES [O-][N+](=O)c1cccc(c1)-c1cn(nn1)-c1ccccc1
Show InChI InChI=1S/C14H10N4O2/c19-18(20)13-8-4-5-11(9-13)14-10-17(16-15-14)12-6-2-1-3-7-12/h1-10H
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n/an/an/an/a 2.06E+4n/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
Inhibition of kelch domain of Keap1 (unknown origin) interaction to high affinity ETGE motif from Nrf2 by fluorescence polarization assay

J Med Chem 58: 7186-94 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00602
BindingDB Entry DOI: 10.7270/Q2FN181B
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))		BDBM50076479
PNG
(CHEMBL3235901)
Show SMILES CC(C)c1ccc(cc1)S(=O)(=O)Nc1cc(Sc2nc[nH]n2)c(O)c2ccccc12
Show InChI InChI=1S/C21H20N4O3S2/c1-13(2)14-7-9-15(10-8-14)30(27,28)25-18-11-19(29-21-22-12-23-24-21)20(26)17-6-4-3-5-16(17)18/h3-13,25-26H,1-2H3,(H,22,23,24)
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n/an/an/an/a 2.90E+3n/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
Inhibition of Keap1 (unknown origin) interaction to Nrf2

J Med Chem 58: 7186-94 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00602
BindingDB Entry DOI: 10.7270/Q2FN181B
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))		BDBM50120409
PNG
(CHEMBL3617827)
Show SMILES [O-][N+](=O)c1cccc(c1)-c1cn(nn1)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C15H9F3N4O2/c16-15(17,18)11-4-2-5-12(8-11)21-9-14(19-20-21)10-3-1-6-13(7-10)22(23)24/h1-9H
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n/an/an/an/a 2.26E+4n/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
Inhibition of kelch domain of Keap1 (unknown origin) interaction to high affinity ETGE motif from Nrf2 by fluorescence polarization assay

J Med Chem 58: 7186-94 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00602
BindingDB Entry DOI: 10.7270/Q2FN181B
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))		BDBM50120410
PNG
(CHEMBL3617828)
Show SMILES COc1cccc(c1)-n1cc(nn1)-c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C15H12N4O3/c1-22-14-7-3-5-12(9-14)18-10-15(16-17-18)11-4-2-6-13(8-11)19(20)21/h2-10H,1H3
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n/an/an/an/a 1.50E+4n/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
Inhibition of kelch domain of Keap1 (unknown origin) interaction to high affinity ETGE motif from Nrf2 by fluorescence polarization assay

J Med Chem 58: 7186-94 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00602
BindingDB Entry DOI: 10.7270/Q2FN181B
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))		BDBM50120412
PNG
(CHEMBL3617830)
Show SMILES [O-][N+](=O)c1cccc(c1)-c1cn(nn1)-c1ccc2OCOc2c1
Show InChI InChI=1S/C15H10N4O4/c20-19(21)12-3-1-2-10(6-12)13-8-18(17-16-13)11-4-5-14-15(7-11)23-9-22-14/h1-8H,9H2
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n/an/an/an/a 1.50E+4n/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
Inhibition of kelch domain of Keap1 (unknown origin) interaction to high affinity ETGE motif from Nrf2 by fluorescence polarization assay

J Med Chem 58: 7186-94 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00602
BindingDB Entry DOI: 10.7270/Q2FN181B
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))		BDBM50120402
PNG
(CHEMBL3617796)
Show SMILES [O-][N+](=O)c1cccc(c1)-c1cn(nn1)-c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C14H9N5O4/c20-18(21)12-5-1-3-10(7-12)14-9-17(16-15-14)11-4-2-6-13(8-11)19(22)23/h1-9H
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n/an/an/an/a 1.15E+4n/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
Inhibition of kelch domain of Keap1 (unknown origin) interaction to high affinity ETGE motif from Nrf2 by fluorescence polarization assay

J Med Chem 58: 7186-94 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00602
BindingDB Entry DOI: 10.7270/Q2FN181B
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))		BDBM50006931
PNG
(CHEMBL2402207)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc(NS(=O)(=O)c2ccc(OC)cc2)c2ccccc12
Show InChI InChI=1S/C24H22N2O6S2/c1-31-17-7-11-19(12-8-17)33(27,28)25-23-15-16-24(22-6-4-3-5-21(22)23)26-34(29,30)20-13-9-18(32-2)10-14-20/h3-16,25-26H,1-2H3
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n/an/an/an/a 2.70E+3n/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
Inhibition of Keap1 (unknown origin) interaction to Nrf2

J Med Chem 58: 7186-94 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00602
BindingDB Entry DOI: 10.7270/Q2FN181B
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))		BDBM50120413
PNG
(CHEMBL3617831)
Show SMILES CSc1cccc(c1)-n1cc(nn1)-c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C15H12N4O2S/c1-22-14-7-3-5-12(9-14)18-10-15(16-17-18)11-4-2-6-13(8-11)19(20)21/h2-10H,1H3
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n/an/an/an/a 3.85E+4n/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
Inhibition of kelch domain of Keap1 (unknown origin) interaction to high affinity ETGE motif from Nrf2 by fluorescence polarization assay

J Med Chem 58: 7186-94 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00602
BindingDB Entry DOI: 10.7270/Q2FN181B
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))		BDBM50120417
PNG
(CHEMBL3617836)
Show SMILES [O-][N+](=O)c1cccc(c1)-c1cn(nn1)-c1cccc(I)c1
Show InChI InChI=1S/C14H9IN4O2/c15-11-4-2-5-12(8-11)18-9-14(16-17-18)10-3-1-6-13(7-10)19(20)21/h1-9H
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n/an/an/an/a 7.10E+3n/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
Inhibition of kelch domain of Keap1 (unknown origin) interaction to high affinity ETGE motif from Nrf2 by fluorescence polarization assay

J Med Chem 58: 7186-94 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00602
BindingDB Entry DOI: 10.7270/Q2FN181B
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))		BDBM50120403
PNG
(CHEMBL3617798)
Show SMILES OC(=O)c1cccc(c1)-n1cc(nn1)-c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C15H10N4O4/c20-15(21)11-4-2-5-12(8-11)18-9-14(16-17-18)10-3-1-6-13(7-10)19(22)23/h1-9H,(H,20,21)
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n/an/an/an/a 5.00E+3n/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
Inhibition of kelch domain of Keap1 (unknown origin) interaction to high affinity ETGE motif from Nrf2 by fluorescence polarization assay

J Med Chem 58: 7186-94 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00602
BindingDB Entry DOI: 10.7270/Q2FN181B
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))		BDBM50120411
PNG
(CHEMBL3617829)
Show SMILES CCOc1cccc(c1)-n1cc(nn1)-c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C16H14N4O3/c1-2-23-15-8-4-6-13(10-15)19-11-16(17-18-19)12-5-3-7-14(9-12)20(21)22/h3-11H,2H2,1H3
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n/an/an/an/a 1.13E+4n/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
Inhibition of kelch domain of Keap1 (unknown origin) interaction to high affinity ETGE motif from Nrf2 by fluorescence polarization assay

J Med Chem 58: 7186-94 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00602
BindingDB Entry DOI: 10.7270/Q2FN181B
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))		BDBM50120416
PNG
(CHEMBL3617835)
Show SMILES [O-][N+](=O)c1cccc(c1)-c1cn(nn1)-c1cccc(Br)c1
Show InChI InChI=1S/C14H9BrN4O2/c15-11-4-2-5-12(8-11)18-9-14(16-17-18)10-3-1-6-13(7-10)19(20)21/h1-9H
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n/an/an/an/a 2.45E+4n/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
Inhibition of kelch domain of Keap1 (unknown origin) interaction to high affinity ETGE motif from Nrf2 by fluorescence polarization assay

J Med Chem 58: 7186-94 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00602
BindingDB Entry DOI: 10.7270/Q2FN181B
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))		BDBM50120419
PNG
(CHEMBL3617788)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(O)=O |r|
Show InChI InChI=1S/C44H66N12O14/c1-6-22(4)36(42(68)54-30(18-34(59)60)40(66)55-32(43(69)70)16-21(2)3)56-41(67)31(19-35(61)62)53-38(64)28(13-14-33(45)58)52-37(63)27(12-9-15-48-44(46)47)51-39(65)29(50-23(5)57)17-24-20-49-26-11-8-7-10-25(24)26/h7-8,10-11,20-22,27-32,36,49H,6,9,12-19H2,1-5H3,(H2,45,58)(H,50,57)(H,51,65)(H,52,63)(H,53,64)(H,54,68)(H,55,66)(H,56,67)(H,59,60)(H,61,62)(H,69,70)(H4,46,47,48)/t22-,27-,28-,29-,30-,31-,32-,36-/m0/s1
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n/an/an/an/a 1.71E+4n/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
Inhibition of Keap1 (unknown origin) interaction to Nrf2

J Med Chem 58: 7186-94 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00602
BindingDB Entry DOI: 10.7270/Q2FN181B
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))		BDBM50120422
PNG
(CHEMBL3617852)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc(N(CC(O)=O)S(=O)(=O)c2ccc(OC)cc2)c2ccccc12
Show InChI InChI=1S/C26H24N2O8S2/c1-35-18-7-11-20(12-8-18)37(31,32)27-24-15-16-25(23-6-4-3-5-22(23)24)28(17-26(29)30)38(33,34)21-13-9-19(36-2)10-14-21/h3-16,27H,17H2,1-2H3,(H,29,30)
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n/an/an/an/a 29n/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
Inhibition of Keap1 (unknown origin) interaction to Nrf2

J Med Chem 58: 7186-94 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00602
BindingDB Entry DOI: 10.7270/Q2FN181B
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))		BDBM50109398
PNG
(CHEMBL2381968)
Show SMILES OC(=O)[C@H]1CCCC[C@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O |r|
Show InChI InChI=1S/C26H26N2O5/c29-23(20-11-5-6-12-21(20)26(32)33)27-14-13-16-7-1-2-8-17(16)22(27)15-28-24(30)18-9-3-4-10-19(18)25(28)31/h1-4,7-10,20-22H,5-6,11-15H2,(H,32,33)/t20-,21+,22-/m1/s1
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n/an/an/an/a 2.30E+3n/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
Inhibition of Keap1 (unknown origin) interaction to Nrf2

J Med Chem 58: 7186-94 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00602
BindingDB Entry DOI: 10.7270/Q2FN181B
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))		BDBM50120415
PNG
(CHEMBL3617834)
Show SMILES [O-][N+](=O)c1cccc(c1)-c1cn(nn1)-c1cccc(Cl)c1
Show InChI InChI=1S/C14H9ClN4O2/c15-11-4-2-5-12(8-11)18-9-14(16-17-18)10-3-1-6-13(7-10)19(20)21/h1-9H
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n/an/an/an/a 8.80E+3n/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
Inhibition of kelch domain of Keap1 (unknown origin) interaction to high affinity ETGE motif from Nrf2 by fluorescence polarization assay

J Med Chem 58: 7186-94 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00602
BindingDB Entry DOI: 10.7270/Q2FN181B
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))		BDBM50120414
PNG
(CHEMBL3617832)
Show SMILES CN(C)c1cccc(c1)-n1cc(nn1)-c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C16H15N5O2/c1-19(2)13-6-4-7-14(10-13)20-11-16(17-18-20)12-5-3-8-15(9-12)21(22)23/h3-11H,1-2H3
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n/an/an/an/a 1.27E+4n/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
Inhibition of kelch domain of Keap1 (unknown origin) interaction to high affinity ETGE motif from Nrf2 by fluorescence polarization assay

J Med Chem 58: 7186-94 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00602
BindingDB Entry DOI: 10.7270/Q2FN181B
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))		BDBM50120418
PNG
(CHEMBL3617787)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C36H49N7O18/c1-17(44)30(35(59)37-16-25(46)39-20(8-11-26(47)48)31(55)42-24(36(60)61)14-19-6-4-3-5-7-19)43-33(57)22(10-13-28(51)52)40-32(56)21(9-12-27(49)50)41-34(58)23(15-29(53)54)38-18(2)45/h3-7,17,20-24,30,44H,8-16H2,1-2H3,(H,37,59)(H,38,45)(H,39,46)(H,40,56)(H,41,58)(H,42,55)(H,43,57)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,60,61)/t17-,20+,21+,22+,23+,24+,30+/m1/s1
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n/an/an/an/a 5.40E+3n/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
Inhibition of Keap1 (unknown origin) interaction to Nrf2

J Med Chem 58: 7186-94 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00602
BindingDB Entry DOI: 10.7270/Q2FN181B
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))		BDBM50120420
PNG
(CHEMBL3134423)
Show SMILES OC(=O)c1ccc(cc1)-c1ccc(\C=N\NC(=O)N\N=C\c2ccc(o2)-c2ccc(cc2)C(O)=O)o1
Show InChI InChI=1S/C25H18N4O7/c30-23(31)17-5-1-15(2-6-17)21-11-9-19(35-21)13-26-28-25(34)29-27-14-20-10-12-22(36-20)16-3-7-18(8-4-16)24(32)33/h1-14H,(H,30,31)(H,32,33)(H2,28,29,34)/b26-13+,27-14+
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n/an/an/an/a 9.80E+3n/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
Inhibition of Keap1 (unknown origin) interaction to Nrf2

J Med Chem 58: 7186-94 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00602
BindingDB Entry DOI: 10.7270/Q2FN181B
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))		BDBM50120421
PNG
(CHEMBL2402206)
Show SMILES Cc1ccc(c(C)c1)S(=O)(=O)c1cnc(SCC(=O)Nc2ccccc2C(F)(F)F)[nH]c1=O
Show InChI InChI=1S/C21H18F3N3O4S2/c1-12-7-8-16(13(2)9-12)33(30,31)17-10-25-20(27-19(17)29)32-11-18(28)26-15-6-4-3-5-14(15)21(22,23)24/h3-10H,11H2,1-2H3,(H,26,28)(H,25,27,29)
PDB

KEGG

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n/an/an/an/a 1.18E+5n/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
Inhibition of Keap1 (unknown origin) interaction to Nrf2

J Med Chem 58: 7186-94 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00602
BindingDB Entry DOI: 10.7270/Q2FN181B
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))		BDBM50120407
PNG
(CHEMBL3617825)
Show SMILES Cc1cccc(c1)-n1cc(nn1)-c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C15H12N4O2/c1-11-4-2-6-13(8-11)18-10-15(16-17-18)12-5-3-7-14(9-12)19(20)21/h2-10H,1H3
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n/an/an/an/a 1.00E+4n/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
Inhibition of kelch domain of Keap1 (unknown origin) interaction to high affinity ETGE motif from Nrf2 by fluorescence polarization assay

J Med Chem 58: 7186-94 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00602
BindingDB Entry DOI: 10.7270/Q2FN181B
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))		BDBM50120408
PNG
(CHEMBL3617826)
Show SMILES CC(C)(C)c1cccc(c1)-n1cc(nn1)-c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C18H18N4O2/c1-18(2,3)14-7-5-8-15(11-14)21-12-17(19-20-21)13-6-4-9-16(10-13)22(23)24/h4-12H,1-3H3
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KEGG

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PubMed
n/an/an/an/a 3.78E+4n/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
Inhibition of kelch domain of Keap1 (unknown origin) interaction to high affinity ETGE motif from Nrf2 by fluorescence polarization assay

J Med Chem 58: 7186-94 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00602
BindingDB Entry DOI: 10.7270/Q2FN181B
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%