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Compile Data Set for Download or QSAR

Found 56 hits with Last Name = 'richardson' and Initial = 'bg'   
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
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50006932
PNG
(CHEMBL3237245)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(O)=O)c1ccc(N(CC(O)=O)S(=O)(=O)c2ccc(OC)cc2)c2ccccc12
Show InChI InChI=1S/C28H26N2O10S2/c1-39-19-7-11-21(12-8-19)41(35,36)29(17-27(31)32)25-15-16-26(24-6-4-3-5-23(24)25)30(18-28(33)34)42(37,38)22-13-9-20(40-2)10-14-22/h3-16H,17-18H2,1-2H3,(H,31,32)(H,33,34)
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n/an/a 20n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to the Keap1 (321 to 609 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by surface plasmon resonance assa...


Eur J Med Chem 103: 252-68 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.049
BindingDB Entry DOI: 10.7270/Q25B04BR
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))
BDBM50006932
PNG
(CHEMBL3237245)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(O)=O)c1ccc(N(CC(O)=O)S(=O)(=O)c2ccc(OC)cc2)c2ccccc12
Show InChI InChI=1S/C28H26N2O10S2/c1-39-19-7-11-21(12-8-19)41(35,36)29(17-27(31)32)25-15-16-26(24-6-4-3-5-23(24)25)30(18-28(33)34)42(37,38)22-13-9-20(40-2)10-14-22/h3-16H,17-18H2,1-2H3,(H,31,32)(H,33,34)
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University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of Keap1 Kelch domain (unknown origin) /Nrf2 (unknown origin) interaction using fluorescein-labeled 9-mer peptide containing NRF2 Neh2 dom...


J Med Chem 61: 8029-8047 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01133
BindingDB Entry DOI: 10.7270/Q2G163CR
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))
BDBM50006932
PNG
(CHEMBL3237245)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(O)=O)c1ccc(N(CC(O)=O)S(=O)(=O)c2ccc(OC)cc2)c2ccccc12
Show InChI InChI=1S/C28H26N2O10S2/c1-39-19-7-11-21(12-8-19)41(35,36)29(17-27(31)32)25-15-16-26(24-6-4-3-5-23(24)25)30(18-28(33)34)42(37,38)22-13-9-20(40-2)10-14-22/h3-16H,17-18H2,1-2H3,(H,31,32)(H,33,34)
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n/an/a 29n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of Keap1/Nrf2 complex (unknown origin)


Bioorg Med Chem Lett 25: 2261-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.019
BindingDB Entry DOI: 10.7270/Q20V8GSC
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50130549
PNG
(CHEMBL3632711)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(N)=O)c1ccc(N(CC(N)=O)S(=O)(=O)c2ccc(OC)cc2)c2ccccc12
Show InChI InChI=1S/C28H28N4O8S2/c1-39-19-7-11-21(12-8-19)41(35,36)31(17-27(29)33)25-15-16-26(24-6-4-3-5-23(24)25)32(18-28(30)34)42(37,38)22-13-9-20(40-2)10-14-22/h3-16H,17-18H2,1-2H3,(H2,29,33)(H2,30,34)
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n/an/a 44n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to the Keap1 (321 to 609 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by surface plasmon resonance assa...


Eur J Med Chem 103: 252-68 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.049
BindingDB Entry DOI: 10.7270/Q25B04BR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))
BDBM50537622
PNG
(CHEMBL4634168)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(F)F)c1cnc(N(CC(O)=O)S(=O)(=O)c2ccc(OC)cc2)c2ccccc12
Show InChI InChI=1S/C27H25F2N3O8S2/c1-39-18-7-11-20(12-8-18)41(35,36)31(16-25(28)29)24-15-30-27(23-6-4-3-5-22(23)24)32(17-26(33)34)42(37,38)21-13-9-19(40-2)10-14-21/h3-15,25H,16-17H2,1-2H3,(H,33,34)
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n/an/a 55n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory potency against isolated epidermal growth factor receptor (EGFR) from human A431 carcinoma cells


J Med Chem 63: 6547-6560 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01074
BindingDB Entry DOI: 10.7270/Q2QV3QDZ
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))
BDBM561983
PNG
(BDBM50369389 | US11396496, Compound A1)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(O)=O)c1cnc(N(CC(O)=O)S(=O)(=O)c2ccc(OC)cc2)c2ccccc12
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n/an/a 60n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of Keap1 Kelch domain (unknown origin) /Nrf2 (unknown origin) interaction using fluorescein-labeled 9-mer peptide containing NRF2 Neh2 dom...


J Med Chem 61: 8029-8047 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01133
BindingDB Entry DOI: 10.7270/Q2G163CR
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))
BDBM561983
PNG
(BDBM50369389 | US11396496, Compound A1)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(O)=O)c1cnc(N(CC(O)=O)S(=O)(=O)c2ccc(OC)cc2)c2ccccc12
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n/an/a 63n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit the phosphorylation of a 14-residue fragment of phospholipase C gamma 1 by Epidermal growth factor receptor from A4...


J Med Chem 63: 6547-6560 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01074
BindingDB Entry DOI: 10.7270/Q2QV3QDZ
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))
BDBM50130549
PNG
(CHEMBL3632711)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(N)=O)c1ccc(N(CC(N)=O)S(=O)(=O)c2ccc(OC)cc2)c2ccccc12
Show InChI InChI=1S/C28H28N4O8S2/c1-39-19-7-11-21(12-8-19)41(35,36)31(17-27(29)33)25-15-16-26(24-6-4-3-5-23(24)25)32(18-28(30)34)42(37,38)22-13-9-20(40-2)10-14-22/h3-16H,17-18H2,1-2H3,(H2,29,33)(H2,30,34)
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n/an/a 63n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of Keap1 Kelch domain (unknown origin) /Nrf2 (unknown origin) interaction using fluorescein-labeled 9-mer peptide containing NRF2 Neh2 dom...


J Med Chem 61: 8029-8047 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01133
BindingDB Entry DOI: 10.7270/Q2G163CR
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))
BDBM561992
PNG
(BDBM50537618 | US11396496, Compound B0)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(O)=O)c1ncc(N(CC(F)(F)F)S(=O)(=O)c2ccc(OC)cc2)c2ccccc12
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n/an/a 73n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory potency against isolated epidermal growth factor receptor (EGFR) from human A431 carcinoma cells


J Med Chem 63: 6547-6560 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01074
BindingDB Entry DOI: 10.7270/Q2QV3QDZ
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))
BDBM50369387
PNG
(CHEMBL4166445)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(O)=O)c1ccc(N(CC(O)=O)S(=O)(=O)c2ccc(OC)cc2)c2ncccc12
Show InChI InChI=1S/C27H25N3O10S2/c1-39-18-5-9-20(10-6-18)41(35,36)29(16-25(31)32)23-13-14-24(27-22(23)4-3-15-28-27)30(17-26(33)34)42(37,38)21-11-7-19(40-2)8-12-21/h3-15H,16-17H2,1-2H3,(H,31,32)(H,33,34)
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n/an/a 101n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of Keap1 Kelch domain (unknown origin) /Nrf2 (unknown origin) interaction using fluorescein-labeled 9-mer peptide containing NRF2 Neh2 dom...


J Med Chem 61: 8029-8047 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01133
BindingDB Entry DOI: 10.7270/Q2G163CR
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(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/a 110n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to the Keap1 (321 to 609 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by surface plasmon resonance assa...


Eur J Med Chem 103: 252-68 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.049
BindingDB Entry DOI: 10.7270/Q25B04BR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))
BDBM50537620
PNG
(CHEMBL4641049)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(O)=O)c1ncc(N(CC(F)(F)F)S(=O)(=O)c2ccc(F)cc2)c2ccccc12
Show InChI InChI=1S/C26H21F4N3O7S2/c1-40-18-8-12-20(13-9-18)41(36,37)32(15-24(34)35)25-22-5-3-2-4-21(22)23(14-31-25)33(16-26(28,29)30)42(38,39)19-10-6-17(27)7-11-19/h2-14H,15-16H2,1H3,(H,34,35)
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TBA

Curated by ChEMBL


Assay Description
Inhibitory potency against isolated epidermal growth factor receptor (EGFR) from human A431 carcinoma cells


J Med Chem 63: 6547-6560 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01074
BindingDB Entry DOI: 10.7270/Q2QV3QDZ
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))
BDBM50537619
PNG
(CHEMBL4648321)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(F)(F)F)c1cnc(N(CC(O)=O)S(=O)(=O)c2ccc(F)cc2)c2ccccc12
Show InChI InChI=1S/C26H21F4N3O7S2/c1-40-18-8-12-20(13-9-18)42(38,39)33(16-26(28,29)30)23-14-31-25(22-5-3-2-4-21(22)23)32(15-24(34)35)41(36,37)19-10-6-17(27)7-11-19/h2-14H,15-16H2,1H3,(H,34,35)
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n/an/a 130n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory potency against isolated epidermal growth factor receptor (EGFR) from human A431 carcinoma cells


J Med Chem 63: 6547-6560 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01074
BindingDB Entry DOI: 10.7270/Q2QV3QDZ
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))
BDBM50537623
PNG
(CHEMBL4640762)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CCF)c1cnc(N(CC(O)=O)S(=O)(=O)c2ccc(OC)cc2)c2ccccc12
Show InChI InChI=1S/C27H26FN3O8S2/c1-38-19-7-11-21(12-8-19)40(34,35)30(16-15-28)25-17-29-27(24-6-4-3-5-23(24)25)31(18-26(32)33)41(36,37)22-13-9-20(39-2)10-14-22/h3-14,17H,15-16,18H2,1-2H3,(H,32,33)
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n/an/a 210n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory potency against isolated epidermal growth factor receptor (EGFR) from human A431 carcinoma cells


J Med Chem 63: 6547-6560 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01074
BindingDB Entry DOI: 10.7270/Q2QV3QDZ
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))
BDBM561988
PNG
(BDBM50537615 | US11396496, Compound A6)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1cnc(N(CC(O)=O)S(=O)(=O)c2ccc(OC)cc2)c2ccccc12
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n/an/a 230n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit the phosphorylation of a 14-residue fragment of phospholipase C gamma 1 by Epidermal growth factor receptor from A4...


J Med Chem 63: 6547-6560 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01074
BindingDB Entry DOI: 10.7270/Q2QV3QDZ
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))
BDBM50537613
PNG
(CHEMBL4637137)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(O)=O)c1ncc(N(CC(O)=O)S(=O)(=O)c2ccc(F)cc2)c2ccccc12
Show InChI InChI=1S/C26H22FN3O9S2/c1-39-18-8-12-20(13-9-18)41(37,38)30(16-25(33)34)26-22-5-3-2-4-21(22)23(14-28-26)29(15-24(31)32)40(35,36)19-10-6-17(27)7-11-19/h2-14H,15-16H2,1H3,(H,31,32)(H,33,34)
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n/an/a 240n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit the phosphorylation of a 14-residue fragment of phospholipase C gamma 1 by Epidermal growth factor receptor from A4...


J Med Chem 63: 6547-6560 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01074
BindingDB Entry DOI: 10.7270/Q2QV3QDZ
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))
BDBM50537612
PNG
(CHEMBL4640093)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(O)=O)c1cnc(N(CC(O)=O)S(=O)(=O)c2ccc(F)cc2)c2ccccc12
Show InChI InChI=1S/C26H22FN3O9S2/c1-39-18-8-12-20(13-9-18)40(35,36)29(15-24(31)32)23-14-28-26(22-5-3-2-4-21(22)23)30(16-25(33)34)41(37,38)19-10-6-17(27)7-11-19/h2-14H,15-16H2,1H3,(H,31,32)(H,33,34)
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n/an/a 280n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit the phosphorylation of a 14-residue fragment of phospholipase C gamma 1 by Epidermal growth factor receptor from A4...


J Med Chem 63: 6547-6560 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01074
BindingDB Entry DOI: 10.7270/Q2QV3QDZ
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))
BDBM561986
PNG
(BDBM50537611 | US11396496, Compound A4)
Show SMILES OC(=O)CN(c1cnc(N(CC(O)=O)S(=O)(=O)c2ccc(O)cc2)c2ccccc12)S(=O)(=O)c1ccc(O)cc1
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n/an/a 350n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit the phosphorylation of a 14-residue fragment of phospholipase C gamma 1 by Epidermal growth factor receptor from A4...


J Med Chem 63: 6547-6560 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01074
BindingDB Entry DOI: 10.7270/Q2QV3QDZ
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50130557
PNG
(CHEMBL3632882)
Show SMILES CCOC(=O)CN(c1ccc(NS(=O)(=O)c2ccc(OC)cc2)c2ccccc12)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C28H28N2O8S2/c1-4-38-28(31)19-30(40(34,35)23-15-11-21(37-3)12-16-23)27-18-17-26(24-7-5-6-8-25(24)27)29-39(32,33)22-13-9-20(36-2)10-14-22/h5-18,29H,4,19H2,1-3H3
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University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to the Keap1 (321 to 609 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by surface plasmon resonance assa...


Eur J Med Chem 103: 252-68 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.049
BindingDB Entry DOI: 10.7270/Q25B04BR
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))
BDBM50537621
PNG
(CHEMBL4645359)
Show SMILES OC(=O)CN(c1ncc(N(CC(F)(F)F)S(=O)(=O)c2ccc(F)cc2)c2ccccc12)S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C25H18F5N3O6S2/c26-16-5-9-18(10-6-16)40(36,37)32(14-23(34)35)24-21-4-2-1-3-20(21)22(13-31-24)33(15-25(28,29)30)41(38,39)19-11-7-17(27)8-12-19/h1-13H,14-15H2,(H,34,35)
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n/an/a 420n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory potency against isolated epidermal growth factor receptor (EGFR) from human A431 carcinoma cells


J Med Chem 63: 6547-6560 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01074
BindingDB Entry DOI: 10.7270/Q2QV3QDZ
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))
BDBM561987
PNG
(BDBM50537610 | US11396496, Compound A5)
Show SMILES OC(=O)CN(c1cnc(N(CC(O)=O)S(=O)(=O)c2ccc(F)cc2)c2ccccc12)S(=O)(=O)c1ccc(F)cc1
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n/an/a 430n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit the phosphorylation of a 14-residue fragment of phospholipase C gamma 1 by Epidermal growth factor receptor from A4...


J Med Chem 63: 6547-6560 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01074
BindingDB Entry DOI: 10.7270/Q2QV3QDZ
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))
BDBM50498216
PNG
(CHEMBL3422852)
Show SMILES Cc1cccc2[C@@H](CN3Cc4ccccc4C3=O)N(CCc12)C(=O)[C@H]1CCCC[C@H]1C(O)=O |r|
Show InChI InChI=1S/C27H30N2O4/c1-17-7-6-12-21-19(17)13-14-29(26(31)22-10-4-5-11-23(22)27(32)33)24(21)16-28-15-18-8-2-3-9-20(18)25(28)30/h2-3,6-9,12,22-24H,4-5,10-11,13-16H2,1H3,(H,32,33)/t22-,23+,24+/m0/s1
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n/an/a 750n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of Keap1/Nrf2 complex (unknown origin)


Bioorg Med Chem Lett 25: 2261-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.019
BindingDB Entry DOI: 10.7270/Q20V8GSC
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/a 940n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of Keap1 Kelch domain (unknown origin) /Nrf2 (unknown origin) interaction using fluorescein-labeled 9-mer peptide containing NRF2 Neh2 dom...


J Med Chem 61: 8029-8047 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01133
BindingDB Entry DOI: 10.7270/Q2G163CR
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))
BDBM50109399
PNG
(CHEMBL3600957)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(O)=O)c1ccc(cc1)N(CC(O)=O)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C24H24N2O10S2/c1-35-19-7-11-21(12-8-19)37(31,32)25(15-23(27)28)17-3-5-18(6-4-17)26(16-24(29)30)38(33,34)22-13-9-20(36-2)10-14-22/h3-14H,15-16H2,1-2H3,(H,27,28)(H,29,30)
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n/an/a 980n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of Keap1 Kelch domain (unknown origin) /Nrf2 (unknown origin) interaction using fluorescein-labeled 9-mer peptide containing NRF2 Neh2 dom...


J Med Chem 61: 8029-8047 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01133
BindingDB Entry DOI: 10.7270/Q2G163CR
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))
BDBM561990
PNG
(BDBM50537617 | BDBM561991 | US11396496, Compound A...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C)c1cnc(N(CC(O)=O)S(=O)(=O)c2ccc(OC)cc2)c2ccccc12
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n/an/a 1.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit the phosphorylation of a 14-residue fragment of phospholipase C gamma 1 by Epidermal growth factor receptor from A4...


J Med Chem 63: 6547-6560 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01074
BindingDB Entry DOI: 10.7270/Q2QV3QDZ
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))
BDBM561984
PNG
(BDBM50537614 | US11396496, Compound A2)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1ncc(N(CC(O)=O)S(=O)(=O)c2ccc(OC)cc2)c2ccccc12
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n/an/a 1.10E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit the phosphorylation of a 14-residue fragment of phospholipase C gamma 1 by Epidermal growth factor receptor from A4...


J Med Chem 63: 6547-6560 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01074
BindingDB Entry DOI: 10.7270/Q2QV3QDZ
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))
BDBM50369358
PNG
(CHEMBL4173296)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(O)=O)c1nnc(N(CC(O)=O)S(=O)(=O)c2ccc(OC)cc2)c2ccccc12
Show InChI InChI=1S/C26H24N4O10S2/c1-39-17-7-11-19(12-8-17)41(35,36)29(15-23(31)32)25-21-5-3-4-6-22(21)26(28-27-25)30(16-24(33)34)42(37,38)20-13-9-18(40-2)10-14-20/h3-14H,15-16H2,1-2H3,(H,31,32)(H,33,34)
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n/an/a 1.10E+3n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of Keap1 Kelch domain (unknown origin) /Nrf2 (unknown origin) interaction using fluorescein-labeled 9-mer peptide containing NRF2 Neh2 dom...


J Med Chem 61: 8029-8047 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01133
BindingDB Entry DOI: 10.7270/Q2G163CR
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))
BDBM50369439
PNG
(CHEMBL4169869)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(O)=O)c1ccc(N(CC(O)=O)S(=O)(=O)c2ccc(OC)cc2)c2[nH]ccc12
Show InChI InChI=1S/C26H25N3O10S2/c1-38-17-3-7-19(8-4-17)40(34,35)28(15-24(30)31)22-11-12-23(26-21(22)13-14-27-26)29(16-25(32)33)41(36,37)20-9-5-18(39-2)6-10-20/h3-14,27H,15-16H2,1-2H3,(H,30,31)(H,32,33)
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n/an/a 1.30E+3n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of Keap1 Kelch domain (unknown origin) /Nrf2 (unknown origin) interaction using fluorescein-labeled 9-mer peptide containing NRF2 Neh2 dom...


J Med Chem 61: 8029-8047 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01133
BindingDB Entry DOI: 10.7270/Q2G163CR
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(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/a 1.70E+3n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to the Keap1 (321 to 609 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by surface plasmon resonance assa...


Eur J Med Chem 103: 252-68 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.049
BindingDB Entry DOI: 10.7270/Q25B04BR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))
BDBM561989
PNG
(BDBM50537616 | US11396496, Compound A7)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1cnc(N(C(C)C(O)=O)S(=O)(=O)c2ccc(OC)cc2)c2ccccc12
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n/an/a 2.30E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit the phosphorylation of a 14-residue fragment of phospholipase C gamma 1 by Epidermal growth factor receptor from A4...


J Med Chem 63: 6547-6560 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01074
BindingDB Entry DOI: 10.7270/Q2QV3QDZ
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))
BDBM50498213
PNG
(CHEMBL3185746)
Show SMILES OC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O
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+/m0/s1
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n/an/a 2.30E+3n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of Keap1/Nrf2 complex (unknown origin)


Bioorg Med Chem Lett 25: 2261-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.019
BindingDB Entry DOI: 10.7270/Q20V8GSC
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50130541
PNG
(CHEMBL3632699)
Show SMILES COc1cccc(c1)S(=O)(=O)Nc1ccc(NS(=O)(=O)c2cccc(OC)c2)c2ccccc12
Show InChI InChI=1S/C24H22N2O6S2/c1-31-17-7-5-9-19(15-17)33(27,28)25-23-13-14-24(22-12-4-3-11-21(22)23)26-34(29,30)20-10-6-8-18(16-20)32-2/h3-16,25-26H,1-2H3
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n/an/a 2.30E+3n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to the Keap1 (321 to 609 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by surface plasmon resonance assa...


Eur J Med Chem 103: 252-68 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.049
BindingDB Entry DOI: 10.7270/Q25B04BR
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))
BDBM50369430
PNG
(CHEMBL4176664)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(O)=O)C(=O)c1ccccc1C(=O)N(CC(O)=O)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C26H24N2O12S2/c1-39-17-7-11-19(12-8-17)41(35,36)27(15-23(29)30)25(33)21-5-3-4-6-22(21)26(34)28(16-24(31)32)42(37,38)20-13-9-18(40-2)10-14-20/h3-14H,15-16H2,1-2H3,(H,29,30)(H,31,32)
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n/an/a>2.50E+4n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of Keap1 Kelch domain (unknown origin) /Nrf2 (unknown origin) interaction using fluorescein-labeled 9-mer peptide containing NRF2 Neh2 dom...


J Med Chem 61: 8029-8047 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01133
BindingDB Entry DOI: 10.7270/Q2G163CR
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))
BDBM50369346
PNG
(CHEMBL4162602)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1nnc(NS(=O)(=O)c2ccc(OC)cc2)c2ccccc12
Show InChI InChI=1S/C22H20N4O6S2/c1-31-15-7-11-17(12-8-15)33(27,28)25-21-19-5-3-4-6-20(19)22(24-23-21)26-34(29,30)18-13-9-16(32-2)10-14-18/h3-14H,1-2H3,(H,23,25)(H,24,26)
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University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of Keap1 Kelch domain (unknown origin) /Nrf2 (unknown origin) interaction using fluorescein-labeled 9-mer peptide containing NRF2 Neh2 dom...


J Med Chem 61: 8029-8047 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01133
BindingDB Entry DOI: 10.7270/Q2G163CR
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))
BDBM50369472
PNG
(CHEMBL4160703)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC=CCN(CC(O)=O)S(=O)(=O)c1ccc(OC)cc1)CC(O)=O
Show InChI InChI=1S/C22H26N2O10S2/c1-33-17-5-9-19(10-6-17)35(29,30)23(15-21(25)26)13-3-4-14-24(16-22(27)28)36(31,32)20-11-7-18(34-2)8-12-20/h3-12H,13-16H2,1-2H3,(H,25,26)(H,27,28)/b4-3-
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University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of Keap1 Kelch domain (unknown origin) /Nrf2 (unknown origin) interaction using fluorescein-labeled 9-mer peptide containing NRF2 Neh2 dom...


J Med Chem 61: 8029-8047 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01133
BindingDB Entry DOI: 10.7270/Q2G163CR
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))
BDBM50369447
PNG
(CHEMBL4174360)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc(NS(=O)(=O)c2ccc(OC)cc2)c2ncccc12
Show InChI InChI=1S/C23H21N3O6S2/c1-31-16-5-9-18(10-6-16)33(27,28)25-21-13-14-22(23-20(21)4-3-15-24-23)26-34(29,30)19-11-7-17(32-2)8-12-19/h3-15,25-26H,1-2H3
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n/an/a>2.50E+4n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of Keap1 Kelch domain (unknown origin) /Nrf2 (unknown origin) interaction using fluorescein-labeled 9-mer peptide containing NRF2 Neh2 dom...


J Med Chem 61: 8029-8047 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01133
BindingDB Entry DOI: 10.7270/Q2G163CR
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))
BDBM50369351
PNG
(CHEMBL3632890)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc(NS(=O)(=O)c2ccc(OC)cc2)cc1
Show InChI InChI=1S/C20H20N2O6S2/c1-27-17-7-11-19(12-8-17)29(23,24)21-15-3-5-16(6-4-15)22-30(25,26)20-13-9-18(28-2)10-14-20/h3-14,21-22H,1-2H3
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University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of Keap1 Kelch domain (unknown origin) /Nrf2 (unknown origin) interaction using fluorescein-labeled 9-mer peptide containing NRF2 Neh2 dom...


J Med Chem 61: 8029-8047 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01133
BindingDB Entry DOI: 10.7270/Q2G163CR
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))
BDBM50369354
PNG
(CHEMBL4171299)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(O)=O)Cc1cc(cc(c1)-c1ccccc1)N(CC(O)=O)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C31H30N2O10S2/c1-42-26-8-12-28(13-9-26)44(38,39)32(20-30(34)35)19-22-16-24(23-6-4-3-5-7-23)18-25(17-22)33(21-31(36)37)45(40,41)29-14-10-27(43-2)11-15-29/h3-18H,19-21H2,1-2H3,(H,34,35)(H,36,37)
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University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of Keap1 Kelch domain (unknown origin) /Nrf2 (unknown origin) interaction using fluorescein-labeled 9-mer peptide containing NRF2 Neh2 dom...


J Med Chem 61: 8029-8047 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01133
BindingDB Entry DOI: 10.7270/Q2G163CR
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))
BDBM50369474
PNG
(CHEMBL4159226)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc(NS(=O)(=O)c2ccc(OC)cc2)c2[nH]ccc12
Show InChI InChI=1S/C22H21N3O6S2/c1-30-15-3-7-17(8-4-15)32(26,27)24-20-11-12-21(22-19(20)13-14-23-22)25-33(28,29)18-9-5-16(31-2)6-10-18/h3-14,23-25H,1-2H3
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n/an/a>2.50E+4n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of Keap1 Kelch domain (unknown origin) /Nrf2 (unknown origin) interaction using fluorescein-labeled 9-mer peptide containing NRF2 Neh2 dom...


J Med Chem 61: 8029-8047 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01133
BindingDB Entry DOI: 10.7270/Q2G163CR
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))
BDBM50369473
PNG
(CHEMBL4166048)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(O)=O)Cc1ccccc1CN(CC(O)=O)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C26H28N2O10S2/c1-37-21-7-11-23(12-8-21)39(33,34)27(17-25(29)30)15-19-5-3-4-6-20(19)16-28(18-26(31)32)40(35,36)24-13-9-22(38-2)10-14-24/h3-14H,15-18H2,1-2H3,(H,29,30)(H,31,32)
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n/an/a>2.50E+4n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of Keap1 Kelch domain (unknown origin) /Nrf2 (unknown origin) interaction using fluorescein-labeled 9-mer peptide containing NRF2 Neh2 dom...


J Med Chem 61: 8029-8047 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01133
BindingDB Entry DOI: 10.7270/Q2G163CR
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))
BDBM50369448
PNG
(CHEMBL4176126)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(O)=O)c1ccc(nc1)N(CC(O)=O)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C23H23N3O10S2/c1-35-17-4-8-19(9-5-17)37(31,32)25(14-22(27)28)16-3-12-21(24-13-16)26(15-23(29)30)38(33,34)20-10-6-18(36-2)7-11-20/h3-13H,14-15H2,1-2H3,(H,27,28)(H,29,30)
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n/an/a>2.50E+4n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of Keap1 Kelch domain (unknown origin) /Nrf2 (unknown origin) interaction using fluorescein-labeled 9-mer peptide containing NRF2 Neh2 dom...


J Med Chem 61: 8029-8047 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01133
BindingDB Entry DOI: 10.7270/Q2G163CR
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50130547
PNG
(CHEMBL3632707)
Show SMILES CCOC(=O)CN(c1ccc(N(CC(=O)OCC)S(=O)(=O)c2ccc(OC)cc2)c2ccccc12)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C32H34N2O10S2/c1-5-43-31(35)21-33(45(37,38)25-15-11-23(41-3)12-16-25)29-19-20-30(28-10-8-7-9-27(28)29)34(22-32(36)44-6-2)46(39,40)26-17-13-24(42-4)14-18-26/h7-20H,5-6,21-22H2,1-4H3
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n/an/a>2.50E+5n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to the Keap1 (321 to 609 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by surface plasmon resonance assa...


Eur J Med Chem 103: 252-68 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.049
BindingDB Entry DOI: 10.7270/Q25B04BR
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50130558
PNG
(CHEMBL3632891)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=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(=O)[C@H](CC(C)C)NC(=O)c1cc(ccc1-c1c2ccc(O)cc2oc2cc(=O)ccc12)N=C=S)[C@@H](C)O)C(N)=O |r,wU:62.63,45.46,32.33,95.101,19.20,8.8,4.3,wD:54.55,36.37,(-37.03,10.94,;-35.96,10.31,;-34.89,10.92,;-35.97,8.77,;-34.65,7.99,;-34.66,6.45,;-33.33,5.67,;-32.26,6.28,;-33.34,4.13,;-34.68,3.38,;-36.01,4.16,;-35.99,5.7,;-37.32,6.48,;-38.66,5.72,;-38.67,4.18,;-37.35,3.4,;-32.01,3.35,;-30.67,4.11,;-30.66,5.34,;-29.34,3.33,;-29.36,1.79,;-30.7,1.03,;-30.72,-.51,;-29.66,-1.13,;-31.79,-1.11,;-28,4.09,;-26.68,3.31,;-26.69,2.08,;-25.33,4.07,;-24.01,3.28,;-22.67,4.04,;-22.66,5.27,;-21.34,3.26,;-20,4.02,;-18.67,3.24,;-18.68,2.01,;-17.33,4,;-17.32,5.54,;-18.65,6.32,;-18.64,7.86,;-17.57,8.46,;-19.7,8.48,;-16,3.22,;-14.66,3.97,;-14.65,5.2,;-13.34,3.19,;-13.35,1.65,;-14.69,.9,;-14.71,-.64,;-13.65,-1.27,;-15.78,-1.25,;-11.99,3.95,;-10.67,3.17,;-10.68,1.94,;-9.33,3.93,;-9.32,5.47,;-10.64,6.25,;-11.72,5.64,;-10.64,7.48,;-8,3.15,;-6.66,3.9,;-6.65,5.14,;-5.33,3.12,;-5.35,1.58,;-6.69,.83,;-6.7,-.4,;-7.75,1.45,;-3.99,3.88,;-2.66,3.1,;-2.67,2.07,;-1.32,3.86,;-1.31,5.4,;.03,6.16,;1.35,5.38,;1.34,3.84,;0,3.08,;,1.54,;-1.33,.77,;-2.67,1.54,;-4,.77,;-4,-.77,;-5.07,-1.39,;-2.67,-1.54,;-1.33,-.77,;,-1.54,;1.31,-.77,;2.67,-1.54,;4,-.77,;5.07,-1.39,;4,.77,;2.67,1.54,;1.31,.77,;.03,7.7,;-1.3,8.48,;-2.36,9.1,;-21.36,1.72,;-20.3,1.09,;-22.43,1.12,;-33.31,8.76,;-32.25,8.14,;-33.3,9.99,)|
Show InChI InChI=1S/C67H79N11O22S/c1-32(2)23-46(59(68)91)74-65(97)48(25-35-9-7-6-8-10-35)76-61(93)43(17-20-53(83)84)71-52(82)30-69-67(99)58(34(5)79)78-63(95)45(19-22-55(87)88)72-62(94)44(18-21-54(85)86)73-66(98)49(29-56(89)90)77-64(96)47(24-33(3)4)75-60(92)42-26-36(70-31-101)11-14-39(42)57-40-15-12-37(80)27-50(40)100-51-28-38(81)13-16-41(51)57/h6-16,26-28,32-34,43-49,58,79-80H,17-25,29-30H2,1-5H3,(H2,68,91)(H,69,99)(H,71,82)(H,72,94)(H,73,98)(H,74,97)(H,75,92)(H,76,93)(H,77,96)(H,78,95)(H,83,84)(H,85,86)(H,87,88)(H,89,90)/t34-,43+,44+,45+,46+,47+,48+,49+,58+/m1/s1
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n/an/an/a 69n/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to the Keap1 (321 to 609 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by surface plasmon resonance assa...


Eur J Med Chem 103: 252-68 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.049
BindingDB Entry DOI: 10.7270/Q25B04BR
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50130558
PNG
(CHEMBL3632891)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=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(=O)[C@H](CC(C)C)NC(=O)c1cc(ccc1-c1c2ccc(O)cc2oc2cc(=O)ccc12)N=C=S)[C@@H](C)O)C(N)=O |r,wU:62.63,45.46,32.33,95.101,19.20,8.8,4.3,wD:54.55,36.37,(-37.03,10.94,;-35.96,10.31,;-34.89,10.92,;-35.97,8.77,;-34.65,7.99,;-34.66,6.45,;-33.33,5.67,;-32.26,6.28,;-33.34,4.13,;-34.68,3.38,;-36.01,4.16,;-35.99,5.7,;-37.32,6.48,;-38.66,5.72,;-38.67,4.18,;-37.35,3.4,;-32.01,3.35,;-30.67,4.11,;-30.66,5.34,;-29.34,3.33,;-29.36,1.79,;-30.7,1.03,;-30.72,-.51,;-29.66,-1.13,;-31.79,-1.11,;-28,4.09,;-26.68,3.31,;-26.69,2.08,;-25.33,4.07,;-24.01,3.28,;-22.67,4.04,;-22.66,5.27,;-21.34,3.26,;-20,4.02,;-18.67,3.24,;-18.68,2.01,;-17.33,4,;-17.32,5.54,;-18.65,6.32,;-18.64,7.86,;-17.57,8.46,;-19.7,8.48,;-16,3.22,;-14.66,3.97,;-14.65,5.2,;-13.34,3.19,;-13.35,1.65,;-14.69,.9,;-14.71,-.64,;-13.65,-1.27,;-15.78,-1.25,;-11.99,3.95,;-10.67,3.17,;-10.68,1.94,;-9.33,3.93,;-9.32,5.47,;-10.64,6.25,;-11.72,5.64,;-10.64,7.48,;-8,3.15,;-6.66,3.9,;-6.65,5.14,;-5.33,3.12,;-5.35,1.58,;-6.69,.83,;-6.7,-.4,;-7.75,1.45,;-3.99,3.88,;-2.66,3.1,;-2.67,2.07,;-1.32,3.86,;-1.31,5.4,;.03,6.16,;1.35,5.38,;1.34,3.84,;0,3.08,;,1.54,;-1.33,.77,;-2.67,1.54,;-4,.77,;-4,-.77,;-5.07,-1.39,;-2.67,-1.54,;-1.33,-.77,;,-1.54,;1.31,-.77,;2.67,-1.54,;4,-.77,;5.07,-1.39,;4,.77,;2.67,1.54,;1.31,.77,;.03,7.7,;-1.3,8.48,;-2.36,9.1,;-21.36,1.72,;-20.3,1.09,;-22.43,1.12,;-33.31,8.76,;-32.25,8.14,;-33.3,9.99,)|
Show InChI InChI=1S/C67H79N11O22S/c1-32(2)23-46(59(68)91)74-65(97)48(25-35-9-7-6-8-10-35)76-61(93)43(17-20-53(83)84)71-52(82)30-69-67(99)58(34(5)79)78-63(95)45(19-22-55(87)88)72-62(94)44(18-21-54(85)86)73-66(98)49(29-56(89)90)77-64(96)47(24-33(3)4)75-60(92)42-26-36(70-31-101)11-14-39(42)57-40-15-12-37(80)27-50(40)100-51-28-38(81)13-16-41(51)57/h6-16,26-28,32-34,43-49,58,79-80H,17-25,29-30H2,1-5H3,(H2,68,91)(H,69,99)(H,71,82)(H,72,94)(H,73,98)(H,74,97)(H,75,92)(H,76,93)(H,77,96)(H,78,95)(H,83,84)(H,85,86)(H,87,88)(H,89,90)/t34-,43+,44+,45+,46+,47+,48+,49+,58+/m1/s1
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n/an/an/a 25n/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to the Keap1 (unknown origin) by surface plasmon resonance assay


Eur J Med Chem 103: 252-68 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.049
BindingDB Entry DOI: 10.7270/Q25B04BR
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))
BDBM50498215
PNG
(CHEMBL3421645)
Show SMILES CC(C)C[C@H](N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(O)=O |r|
Show InChI InChI=1S/C51H76N10O20/c1-25(2)20-29(52)43(72)57-34(23-41(70)71)48(77)56-31(14-17-39(66)67)45(74)55-32(15-18-40(68)69)46(75)60-42(27(5)62)49(78)53-24-37(63)54-30(13-16-38(64)65)44(73)58-33(22-28-10-7-6-8-11-28)47(76)59-35(21-26(3)4)50(79)61-19-9-12-36(61)51(80)81/h6-8,10-11,25-27,29-36,42,62H,9,12-24,52H2,1-5H3,(H,53,78)(H,54,63)(H,55,74)(H,56,77)(H,57,72)(H,58,73)(H,59,76)(H,60,75)(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H,80,81)/t27-,29+,30+,31+,32+,33+,34+,35+,36+,42+/m1/s1
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n/an/an/a 30n/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to Keap1/Nrf2 complex (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 25: 2261-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.019
BindingDB Entry DOI: 10.7270/Q20V8GSC
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))
BDBM50498214
PNG
(CHEMBL3423016)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C16H26N4O10/c1-7(21)13(20-14(27)8(17)2-4-11(23)24)15(28)18-6-10(22)19-9(16(29)30)3-5-12(25)26/h7-9,13,21H,2-6,17H2,1H3,(H,18,28)(H,19,22)(H,20,27)(H,23,24)(H,25,26)(H,29,30)/t7-,8+,9+,13+/m1/s1
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n/an/an/a 5n/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to Keap1/Nrf2 complex (unknown origin) by ITC method


Bioorg Med Chem Lett 25: 2261-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.019
BindingDB Entry DOI: 10.7270/Q20V8GSC
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))
BDBM50492323
PNG
(CHEMBL2402205)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=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(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)N)[C@@H](C)O)C(O)=O |r|
Show InChI InChI=1S/C86H124N18O28/c1-43(2)35-57(98-76(121)53(25-30-64(88)106)93-73(118)47(8)91-79(124)59(38-49-19-13-10-14-20-49)101-82(127)60(97-72(117)46(7)87)39-50-21-15-11-16-22-50)80(125)95-54(26-31-65(89)107)77(122)99-58(36-44(3)4)81(126)102-62(41-70(115)116)84(129)96-55(28-33-68(111)112)75(120)94-56(29-34-69(113)114)78(123)104-71(48(9)105)85(130)90-42-66(108)92-52(27-32-67(109)110)74(119)100-61(40-51-23-17-12-18-24-51)83(128)103-63(86(131)132)37-45(5)6/h10-24,43-48,52-63,71,105H,25-42,87H2,1-9H3,(H2,88,106)(H2,89,107)(H,90,130)(H,91,124)(H,92,108)(H,93,118)(H,94,120)(H,95,125)(H,96,129)(H,97,117)(H,98,121)(H,99,122)(H,100,119)(H,101,127)(H,102,126)(H,103,128)(H,104,123)(H,109,110)(H,111,112)(H,113,114)(H,115,116)(H,131,132)/t46-,47-,48+,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,71-/m0/s1
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n/an/an/a 29n/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to Keap1/Nrf2 complex (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 25: 2261-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.019
BindingDB Entry DOI: 10.7270/Q20V8GSC
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))
BDBM50498212
PNG
(CHEMBL2069630)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=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(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(O)=O |r|
Show InChI InChI=1S/C73H114N16O26/c1-10-38(8)59(71(112)82-46(73(114)115)19-24-53(76)92)87-69(110)51-17-14-28-89(51)72(113)50(31-37(6)7)86-67(108)48(32-40-15-12-11-13-16-40)84-62(103)42(20-25-55(94)95)78-54(93)34-77-70(111)60(39(9)90)88-65(106)45(22-27-57(98)99)80-63(104)44(21-26-56(96)97)81-68(109)49(33-58(100)101)85-66(107)47(30-36(4)5)83-64(105)43(18-23-52(75)91)79-61(102)41(74)29-35(2)3/h11-13,15-16,35-39,41-51,59-60,90H,10,14,17-34,74H2,1-9H3,(H2,75,91)(H2,76,92)(H,77,111)(H,78,93)(H,79,102)(H,80,104)(H,81,109)(H,82,112)(H,83,105)(H,84,103)(H,85,107)(H,86,108)(H,87,110)(H,88,106)(H,94,95)(H,96,97)(H,98,99)(H,100,101)(H,114,115)/t38-,39+,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,59-,60-/m0/s1
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n/an/an/a 62n/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to Keap1/Nrf2 complex (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 25: 2261-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.019
BindingDB Entry DOI: 10.7270/Q20V8GSC
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))
BDBM50498211
PNG
(CHEMBL3423017)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)NCC(O)=O |r|
Show InChI InChI=1S/C12H21N3O6/c1-6(2)3-8(12(21)14-5-10(18)19)15-11(20)7(13)4-9(16)17/h6-8H,3-5,13H2,1-2H3,(H,14,21)(H,15,20)(H,16,17)(H,18,19)/t7-,8-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 1.00E+3n/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to Keap1/Nrf2 complex (unknown origin) by ITC method


Bioorg Med Chem Lett 25: 2261-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.019
BindingDB Entry DOI: 10.7270/Q20V8GSC
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))
BDBM50498210
PNG
(CHEMBL3423015)
Show SMILES CC(C)C[C@H](N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(O)=O |r|
Show InChI InChI=1S/C46H69N9O19/c1-22(2)17-26(47)39(66)52-31(20-37(64)65)44(71)51-28(12-15-35(60)61)41(68)50-29(13-16-36(62)63)42(69)55-38(24(5)56)45(72)48-21-33(57)49-27(11-14-34(58)59)40(67)53-30(19-25-9-7-6-8-10-25)43(70)54-32(46(73)74)18-23(3)4/h6-10,22-24,26-32,38,56H,11-21,47H2,1-5H3,(H,48,72)(H,49,57)(H,50,68)(H,51,71)(H,52,66)(H,53,67)(H,54,70)(H,55,69)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,73,74)/t24-,26+,27+,28+,29+,30+,31+,32+,38+/m1/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 352n/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to Keap1/Nrf2 complex (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 25: 2261-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.019
BindingDB Entry DOI: 10.7270/Q20V8GSC
More data for this
Ligand-Target Pair
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