BindingDB logo
myBDB logout

PubMed code 30973731

Compile data set for download or QSAR
Found 33 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
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM304727
PNG
(3-(7-methoxy-1-methyl-1H-benzo[d][1,2,3]triazol-5-...)
Show SMILES COc1cc(cc2nnn(C)c12)C(CC(O)=O)c1ccc(C)c(CN2C[C@@H](C)Oc3ccccc3S2(=O)=O)c1 |r|
Show InChI InChI=1S/C28H30N4O6S/c1-17-9-10-19(22(14-27(33)34)20-12-23-28(25(13-20)37-4)31(3)30-29-23)11-21(17)16-32-15-18(2)38-24-7-5-6-8-26(24)39(32,35)36/h5-13,18,22H,14-16H2,1-4H3,(H,33,34)/t18-,22?/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 10n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of 5'-TAMRA-labelled NRF2 peptide from human N-terminal His6-tagged KEAP1 Kelch domain (321 to 609 residues) expressed in baculovirus in...

J Med Chem 62: 4683-4702 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00279
BindingDB Entry DOI: 10.7270/Q2PK0KKB
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM304721
PNG
(3-(7-methoxy-1-methyl-1H-benzo[d][1,2,3]triazol-5-...)
Show SMILES COc1cc(cc2nnn(C)c12)C(CC(O)=O)c1ccc(C)c(CN2CC(C)Oc3ccccc3S2(=O)=O)c1
Show InChI InChI=1S/C28H30N4O6S/c1-17-9-10-19(22(14-27(33)34)20-12-23-28(25(13-20)37-4)31(3)30-29-23)11-21(17)16-32-15-18(2)38-24-7-5-6-8-26(24)39(32,35)36/h5-13,18,22H,14-16H2,1-4H3,(H,33,34)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 20n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of 5'-TAMRA-labelled NRF2 peptide from human N-terminal His6-tagged KEAP1 Kelch domain (321 to 609 residues) expressed in baculovirus in...

J Med Chem 62: 4683-4702 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00279
BindingDB Entry DOI: 10.7270/Q2PK0KKB
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM304748
PNG
(BDBM304749 | US10144731, Example 34a)
Show SMILES COc1cc(cc2nnn(C)c12)[C@H](CC(O)=O)c1ccc(C)c(CN2C[C@@H](C)Oc3ccccc3S2(=O)=O)c1 |r|
Show InChI InChI=1S/C28H30N4O6S/c1-17-9-10-19(22(14-27(33)34)20-12-23-28(25(13-20)37-4)31(3)30-29-23)11-21(17)16-32-15-18(2)38-24-7-5-6-8-26(24)39(32,35)36/h5-13,18,22H,14-16H2,1-4H3,(H,33,34)/t18-,22-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

MCE
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 24n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of 5'-TAMRA-labelled NRF2 peptide from human N-terminal His6-tagged KEAP1 Kelch domain (321 to 609 residues) expressed in baculovirus in...

J Med Chem 62: 4683-4702 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00279
BindingDB Entry DOI: 10.7270/Q2PK0KKB
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM304414
PNG
(3-(7-methoxy-1-methyl-1H-benzo[d][1,2,3]triazol-5-...)
Show SMILES COc1cc(cc2nnn(C)c12)C(CC(O)=O)c1ccc(C)c(CN2CCN(C)c3ccccc3S2(=O)=O)c1
Show InChI InChI=1S/C28H31N5O5S/c1-18-9-10-19(22(16-27(34)35)20-14-23-28(25(15-20)38-4)32(3)30-29-23)13-21(18)17-33-12-11-31(2)24-7-5-6-8-26(24)39(33,36)37/h5-10,13-15,22H,11-12,16-17H2,1-4H3,(H,34,35)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 37n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of 5'-TAMRA-labelled NRF2 peptide from human N-terminal His6-tagged KEAP1 Kelch domain (321 to 609 residues) expressed in baculovirus in...

J Med Chem 62: 4683-4702 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00279
BindingDB Entry DOI: 10.7270/Q2PK0KKB
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM304728
PNG
(3-(7-methoxy-1-methyl-1H-benzo[d][1,2,3]triazol-5-...)
Show SMILES COc1cc(cc2nnn(C)c12)C(CC(O)=O)c1ccc(C)c(CN2C[C@H](C)Oc3ccccc3S2(=O)=O)c1 |r|
Show InChI InChI=1S/C28H30N4O6S/c1-17-9-10-19(22(14-27(33)34)20-12-23-28(25(13-20)37-4)31(3)30-29-23)11-21(17)16-32-15-18(2)38-24-7-5-6-8-26(24)39(32,35)36/h5-13,18,22H,14-16H2,1-4H3,(H,33,34)/t18-,22?/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 42n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of 5'-TAMRA-labelled NRF2 peptide from human N-terminal His6-tagged KEAP1 Kelch domain (321 to 609 residues) expressed in baculovirus in...

J Med Chem 62: 4683-4702 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00279
BindingDB Entry DOI: 10.7270/Q2PK0KKB
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM304768
PNG
(3-(3-((1,1-dioxido-3,4-dihydro-2H-benzo[b][1,4,5]o...)
Show SMILES COc1cc(cc2nnn(C)c12)C(CC(O)=O)c1ccc(C)c(CN2CCOc3ccccc3S2(=O)=O)c1
Show InChI InChI=1S/C27H28N4O6S/c1-17-8-9-18(12-20(17)16-31-10-11-37-23-6-4-5-7-25(23)38(31,34)35)21(15-26(32)33)19-13-22-27(24(14-19)36-3)30(2)29-28-22/h4-9,12-14,21H,10-11,15-16H2,1-3H3,(H,32,33)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 47n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of 5'-TAMRA-labelled NRF2 peptide from human N-terminal His6-tagged KEAP1 Kelch domain (321 to 609 residues) expressed in baculovirus in...

J Med Chem 62: 4683-4702 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00279
BindingDB Entry DOI: 10.7270/Q2PK0KKB
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM304837
PNG
(3-(7-methoxy-1-methyl-1H-1,2,3-benzotriazol-5-yl)-...)
Show SMILES COc1cc(cc2nnn(C)c12)C(CC(O)=O)c1ccc(C)c(CN(C)S(=O)(=O)c2ccccc2)c1
Show InChI InChI=1S/C26H28N4O5S/c1-17-10-11-18(12-20(17)16-29(2)36(33,34)21-8-6-5-7-9-21)22(15-25(31)32)19-13-23-26(24(14-19)35-4)30(3)28-27-23/h5-14,22H,15-16H2,1-4H3,(H,31,32)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 69n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of 5'-TAMRA-labelled NRF2 peptide from human N-terminal His6-tagged KEAP1 Kelch domain (321 to 609 residues) expressed in baculovirus in...

J Med Chem 62: 4683-4702 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00279
BindingDB Entry DOI: 10.7270/Q2PK0KKB
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50521640
PNG
(CHEMBL4473977)
Show SMILES CN(Cc1cc(ccc1C)C(CC(O)=O)c1ccc2n(C)nnc2c1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C25H26N4O4S/c1-17-9-10-18(13-20(17)16-28(2)34(32,33)21-7-5-4-6-8-21)22(15-25(30)31)19-11-12-24-23(14-19)26-27-29(24)3/h4-14,22H,15-16H2,1-3H3,(H,30,31)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 130n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of 5'-TAMRA-labelled NRF2 peptide from human N-terminal His6-tagged KEAP1 Kelch domain (321 to 609 residues) expressed in baculovirus in...

J Med Chem 62: 4683-4702 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00279
BindingDB Entry DOI: 10.7270/Q2PK0KKB
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM304770
PNG
(3-(7-methoxy-1-methyl-1H-benzo[d][1,2,3]triazol-5-...)
Show SMILES COc1cc(cc2nnn(C)c12)C(CC(O)=O)c1cccc(CN2CC(C)Oc3ccccc3S2(=O)=O)c1
Show InChI InChI=1S/C27H28N4O6S/c1-17-15-31(38(34,35)25-10-5-4-9-23(25)37-17)16-18-7-6-8-19(11-18)21(14-26(32)33)20-12-22-27(24(13-20)36-3)30(2)29-28-22/h4-13,17,21H,14-16H2,1-3H3,(H,32,33)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 180n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of 5'-TAMRA-labelled NRF2 peptide from human N-terminal His6-tagged KEAP1 Kelch domain (321 to 609 residues) expressed in baculovirus in...

J Med Chem 62: 4683-4702 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00279
BindingDB Entry DOI: 10.7270/Q2PK0KKB
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM304720
PNG
(3-(7-methoxy-1-methyl-1H-benzo[d][1,2,3]triazol-5-...)
Show SMILES COc1cc(cc2nnn(C)c12)C(CC(O)=O)c1ccc(C)c(CN2C(C)COc3ccccc3S2(=O)=O)c1
Show InChI InChI=1S/C28H30N4O6S/c1-17-9-10-19(22(14-27(33)34)20-12-23-28(25(13-20)37-4)31(3)30-29-23)11-21(17)15-32-18(2)16-38-24-7-5-6-8-26(24)39(32,35)36/h5-13,18,22H,14-16H2,1-4H3,(H,33,34)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 260n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of 5'-TAMRA-labelled NRF2 peptide from human N-terminal His6-tagged KEAP1 Kelch domain (321 to 609 residues) expressed in baculovirus in...

J Med Chem 62: 4683-4702 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00279
BindingDB Entry DOI: 10.7270/Q2PK0KKB
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM304985
PNG
(3-{4-chloro-3-[(N-methyl-1,5-dimethyl-1H-pyrazole-...)
Show SMILES CN(Cc1cc(ccc1Cl)C(CC(O)=O)c1ccc2n(C)nnc2c1)S(=O)(=O)c1cnn(C)c1C
Show InChI InChI=1S/C23H25ClN6O4S/c1-14-22(12-25-29(14)3)35(33,34)28(2)13-17-9-15(5-7-19(17)24)18(11-23(31)32)16-6-8-21-20(10-16)26-27-30(21)4/h5-10,12,18H,11,13H2,1-4H3,(H,31,32)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 320n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of 5'-TAMRA-labelled NRF2 peptide from human N-terminal His6-tagged KEAP1 Kelch domain (321 to 609 residues) expressed in baculovirus in...

J Med Chem 62: 4683-4702 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00279
BindingDB Entry DOI: 10.7270/Q2PK0KKB
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM304984
PNG
(3-{4-chloro-3-[(N-methylpyridine-3-sulfonamido)met...)
Show SMILES CN(Cc1cc(ccc1Cl)C(CC(O)=O)c1ccc2n(C)nnc2c1)S(=O)(=O)c1cccnc1
Show InChI InChI=1S/C23H22ClN5O4S/c1-28(34(32,33)18-4-3-9-25-13-18)14-17-10-15(5-7-20(17)24)19(12-23(30)31)16-6-8-22-21(11-16)26-27-29(22)2/h3-11,13,19H,12,14H2,1-2H3,(H,30,31)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 580n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of 5'-TAMRA-labelled NRF2 peptide from human N-terminal His6-tagged KEAP1 Kelch domain (321 to 609 residues) expressed in baculovirus in...

J Med Chem 62: 4683-4702 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00279
BindingDB Entry DOI: 10.7270/Q2PK0KKB
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM304970
PNG
(3-(4-chloro-3-((N-methylcyclohexanesulfonamido)met...)
Show SMILES CN(Cc1cc(ccc1Cl)C(CC(O)=O)c1ccc2n(C)nnc2c1)S(=O)(=O)C1CCCCC1
Show InChI InChI=1S/C24H29ClN4O4S/c1-28(34(32,33)19-6-4-3-5-7-19)15-18-12-16(8-10-21(18)25)20(14-24(30)31)17-9-11-23-22(13-17)26-27-29(23)2/h8-13,19-20H,3-7,14-15H2,1-2H3,(H,30,31)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.40E+3n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of 5'-TAMRA-labelled NRF2 peptide from human N-terminal His6-tagged KEAP1 Kelch domain (321 to 609 residues) expressed in baculovirus in...

J Med Chem 62: 4683-4702 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00279
BindingDB Entry DOI: 10.7270/Q2PK0KKB
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50521643
PNG
(CHEMBL4552527)
Show SMILES Cc1cc(ccc1Cl)C(CC(O)=O)c1ccc2n(C)nnc2c1
Show InChI InChI=1S/C17H16ClN3O2/c1-10-7-11(3-5-14(10)18)13(9-17(22)23)12-4-6-16-15(8-12)19-20-21(16)2/h3-8,13H,9H2,1-2H3,(H,22,23)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 4.40E+4n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of 5'-TAMRA-labelled NRF2 peptide from human N-terminal His6-tagged KEAP1 Kelch domain (321 to 609 residues) expressed in baculovirus in...

J Med Chem 62: 4683-4702 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00279
BindingDB Entry DOI: 10.7270/Q2PK0KKB
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50521638
PNG
(CHEMBL4436743)
Show SMILES Cn1nnc2cc(ccc12)[C@@H](CC(O)=O)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C16H14ClN3O2/c1-20-15-7-4-11(8-14(15)18-19-20)13(9-16(21)22)10-2-5-12(17)6-3-10/h2-8,13H,9H2,1H3,(H,21,22)/t13-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 4.70E+4n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of 5'-TAMRA-labelled NRF2 peptide from human N-terminal His6-tagged KEAP1 Kelch domain (321 to 609 residues) expressed in baculovirus in...

J Med Chem 62: 4683-4702 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00279
BindingDB Entry DOI: 10.7270/Q2PK0KKB
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50521641
PNG
(CHEMBL4528658)
Show SMILES Cn1nnc2cc(ccc12)C(CC(O)=O)c1ccc(Cl)c(CO)c1
Show InChI InChI=1S/C17H16ClN3O3/c1-21-16-5-3-11(7-15(16)19-20-21)13(8-17(23)24)10-2-4-14(18)12(6-10)9-22/h2-7,13,22H,8-9H2,1H3,(H,23,24)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.40E+5n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of 5'-TAMRA-labelled NRF2 peptide from human N-terminal His6-tagged KEAP1 Kelch domain (321 to 609 residues) expressed in baculovirus in...

J Med Chem 62: 4683-4702 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00279
BindingDB Entry DOI: 10.7270/Q2PK0KKB
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50521636
PNG
(CHEMBL4572418)
Show SMILES Cn1nnc2cc(ccc12)[C@H](CC(O)=O)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C16H14ClN3O2/c1-20-15-7-4-11(8-14(15)18-19-20)13(9-16(21)22)10-2-5-12(17)6-3-10/h2-8,13H,9H2,1H3,(H,21,22)/t13-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.70E+5n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of 5'-TAMRA-labelled NRF2 peptide from human N-terminal His6-tagged KEAP1 Kelch domain (321 to 609 residues) expressed in baculovirus in...

J Med Chem 62: 4683-4702 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00279
BindingDB Entry DOI: 10.7270/Q2PK0KKB
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50521642
PNG
(CHEMBL4588168)
Show SMILES Cn1ccc(cc1=O)C(CC(O)=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C15H14ClNO3/c1-17-7-6-11(8-14(17)18)13(9-15(19)20)10-2-4-12(16)5-3-10/h2-8,13H,9H2,1H3,(H,19,20)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.60E+5n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of 5'-TAMRA-labelled NRF2 peptide from human N-terminal His6-tagged KEAP1 Kelch domain (321 to 609 residues) expressed in baculovirus in...

J Med Chem 62: 4683-4702 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00279
BindingDB Entry DOI: 10.7270/Q2PK0KKB
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50521639
PNG
(CHEMBL4461044)
Show SMILES OC(=O)CC(c1ccc(Cl)cc1)c1ccn2cnnc2c1
Show InChI InChI=1S/C15H12ClN3O2/c16-12-3-1-10(2-4-12)13(8-15(20)21)11-5-6-19-9-17-18-14(19)7-11/h1-7,9,13H,8H2,(H,20,21)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.30E+5n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of 5'-TAMRA-labelled NRF2 peptide from human N-terminal His6-tagged KEAP1 Kelch domain (321 to 609 residues) expressed in baculovirus in...

J Med Chem 62: 4683-4702 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00279
BindingDB Entry DOI: 10.7270/Q2PK0KKB
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50521637
PNG
(CHEMBL4443801)
Show SMILES OC(=O)CC(c1ccc(Cl)cc1)c1cccc(O)c1
Show InChI InChI=1S/C15H13ClO3/c16-12-6-4-10(5-7-12)14(9-15(18)19)11-2-1-3-13(17)8-11/h1-8,14,17H,9H2,(H,18,19)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+6n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of 5'-TAMRA-labelled NRF2 peptide from human N-terminal His6-tagged KEAP1 Kelch domain (321 to 609 residues) expressed in baculovirus in...

J Med Chem 62: 4683-4702 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00279
BindingDB Entry DOI: 10.7270/Q2PK0KKB
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))		BDBM304837
PNG
(3-(7-methoxy-1-methyl-1H-1,2,3-benzotriazol-5-yl)-...)
Show SMILES COc1cc(cc2nnn(C)c12)C(CC(O)=O)c1ccc(C)c(CN(C)S(=O)(=O)c2ccccc2)c1
Show InChI InChI=1S/C26H28N4O5S/c1-17-10-11-18(12-20(17)16-29(2)36(33,34)21-8-6-5-7-9-21)22(15-25(31)32)19-13-23-26(24(14-19)35-4)30(3)28-27-23/h5-14,22H,15-16H2,1-4H3,(H,31,32)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/an/an/a 850n/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Activation of Nrf2 in human BEAS2B cells assessed as increase in NQO1 enzymatic activity measured after 48 hrs by MTT assay

J Med Chem 62: 4683-4702 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00279
BindingDB Entry DOI: 10.7270/Q2PK0KKB
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))		BDBM304768
PNG
(3-(3-((1,1-dioxido-3,4-dihydro-2H-benzo[b][1,4,5]o...)
Show SMILES COc1cc(cc2nnn(C)c12)C(CC(O)=O)c1ccc(C)c(CN2CCOc3ccccc3S2(=O)=O)c1
Show InChI InChI=1S/C27H28N4O6S/c1-17-8-9-18(12-20(17)16-31-10-11-37-23-6-4-5-7-25(23)38(31,34)35)21(15-26(32)33)19-13-22-27(24(14-19)36-3)30(2)29-28-22/h4-9,12-14,21H,10-11,15-16H2,1-3H3,(H,32,33)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/an/an/a 1.60E+3n/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Activation of Nrf2 in human BEAS2B cells assessed as increase in NQO1 enzymatic activity measured after 48 hrs by MTT assay

J Med Chem 62: 4683-4702 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00279
BindingDB Entry DOI: 10.7270/Q2PK0KKB
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM304768
PNG
(3-(3-((1,1-dioxido-3,4-dihydro-2H-benzo[b][1,4,5]o...)
Show SMILES COc1cc(cc2nnn(C)c12)C(CC(O)=O)c1ccc(C)c(CN2CCOc3ccccc3S2(=O)=O)c1
Show InChI InChI=1S/C27H28N4O6S/c1-17-8-9-18(12-20(17)16-31-10-11-37-23-6-4-5-7-25(23)38(31,34)35)21(15-26(32)33)19-13-22-27(24(14-19)36-3)30(2)29-28-22/h4-9,12-14,21H,10-11,15-16H2,1-3H3,(H,32,33)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/an/a 35n/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human N-terminal His6-tagged KEAP1 Kelch domain (321 to 609 residues) expressed in baculovirus infected Sf9 insect cells by isoth...

J Med Chem 62: 4683-4702 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00279
BindingDB Entry DOI: 10.7270/Q2PK0KKB
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))		BDBM304721
PNG
(3-(7-methoxy-1-methyl-1H-benzo[d][1,2,3]triazol-5-...)
Show SMILES COc1cc(cc2nnn(C)c12)C(CC(O)=O)c1ccc(C)c(CN2CC(C)Oc3ccccc3S2(=O)=O)c1
Show InChI InChI=1S/C28H30N4O6S/c1-17-9-10-19(22(14-27(33)34)20-12-23-28(25(13-20)37-4)31(3)30-29-23)11-21(17)16-32-15-18(2)38-24-7-5-6-8-26(24)39(32,35)36/h5-13,18,22H,14-16H2,1-4H3,(H,33,34)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/an/an/a 30n/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Activation of Nrf2 in human BEAS2B cells assessed as increase in NQO1 enzymatic activity measured after 48 hrs by MTT assay

J Med Chem 62: 4683-4702 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00279
BindingDB Entry DOI: 10.7270/Q2PK0KKB
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))		BDBM304720
PNG
(3-(7-methoxy-1-methyl-1H-benzo[d][1,2,3]triazol-5-...)
Show SMILES COc1cc(cc2nnn(C)c12)C(CC(O)=O)c1ccc(C)c(CN2C(C)COc3ccccc3S2(=O)=O)c1
Show InChI InChI=1S/C28H30N4O6S/c1-17-9-10-19(22(14-27(33)34)20-12-23-28(25(13-20)37-4)31(3)30-29-23)11-21(17)15-32-18(2)16-38-24-7-5-6-8-26(24)39(32,35)36/h5-13,18,22H,14-16H2,1-4H3,(H,33,34)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 1.40E+3n/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Activation of Nrf2 in human BEAS2B cells assessed as increase in NQO1 enzymatic activity measured after 48 hrs by MTT assay

J Med Chem 62: 4683-4702 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00279
BindingDB Entry DOI: 10.7270/Q2PK0KKB
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50521640
PNG
(CHEMBL4473977)
Show SMILES CN(Cc1cc(ccc1C)C(CC(O)=O)c1ccc2n(C)nnc2c1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C25H26N4O4S/c1-17-9-10-18(13-20(17)16-28(2)34(32,33)21-7-5-4-6-8-21)22(15-25(30)31)19-11-12-24-23(14-19)26-27-29(24)3/h4-14,22H,15-16H2,1-3H3,(H,30,31)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 110n/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human N-terminal His6-tagged KEAP1 Kelch domain (321 to 609 residues) expressed in baculovirus infected Sf9 insect cells by isoth...

J Med Chem 62: 4683-4702 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00279
BindingDB Entry DOI: 10.7270/Q2PK0KKB
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM304837
PNG
(3-(7-methoxy-1-methyl-1H-1,2,3-benzotriazol-5-yl)-...)
Show SMILES COc1cc(cc2nnn(C)c12)C(CC(O)=O)c1ccc(C)c(CN(C)S(=O)(=O)c2ccccc2)c1
Show InChI InChI=1S/C26H28N4O5S/c1-17-10-11-18(12-20(17)16-29(2)36(33,34)21-8-6-5-7-9-21)22(15-25(31)32)19-13-23-26(24(14-19)35-4)30(3)28-27-23/h5-14,22H,15-16H2,1-4H3,(H,31,32)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/an/a 44n/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human N-terminal His6-tagged KEAP1 Kelch domain (321 to 609 residues) expressed in baculovirus infected Sf9 insect cells by isoth...

J Med Chem 62: 4683-4702 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00279
BindingDB Entry DOI: 10.7270/Q2PK0KKB
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))		BDBM304414
PNG
(3-(7-methoxy-1-methyl-1H-benzo[d][1,2,3]triazol-5-...)
Show SMILES COc1cc(cc2nnn(C)c12)C(CC(O)=O)c1ccc(C)c(CN2CCN(C)c3ccccc3S2(=O)=O)c1
Show InChI InChI=1S/C28H31N5O5S/c1-18-9-10-19(22(16-27(34)35)20-14-23-28(25(15-20)38-4)32(3)30-29-23)13-21(18)17-33-12-11-31(2)24-7-5-6-8-26(24)39(33,36)37/h5-10,13-15,22H,11-12,16-17H2,1-4H3,(H,34,35)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 570n/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Activation of Nrf2 in human BEAS2B cells assessed as increase in NQO1 enzymatic activity measured after 48 hrs by MTT assay

J Med Chem 62: 4683-4702 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00279
BindingDB Entry DOI: 10.7270/Q2PK0KKB
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))		BDBM304770
PNG
(3-(7-methoxy-1-methyl-1H-benzo[d][1,2,3]triazol-5-...)
Show SMILES COc1cc(cc2nnn(C)c12)C(CC(O)=O)c1cccc(CN2CC(C)Oc3ccccc3S2(=O)=O)c1
Show InChI InChI=1S/C27H28N4O6S/c1-17-15-31(38(34,35)25-10-5-4-9-23(25)37-17)16-18-7-6-8-19(11-18)21(14-26(32)33)20-12-22-27(24(13-20)36-3)30(2)29-28-22/h4-13,17,21H,14-16H2,1-3H3,(H,32,33)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 2.90E+3n/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Activation of Nrf2 in human BEAS2B cells assessed as increase in NQO1 enzymatic activity measured after 48 hrs by MTT assay

J Med Chem 62: 4683-4702 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00279
BindingDB Entry DOI: 10.7270/Q2PK0KKB
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))		BDBM304728
PNG
(3-(7-methoxy-1-methyl-1H-benzo[d][1,2,3]triazol-5-...)
Show SMILES COc1cc(cc2nnn(C)c12)C(CC(O)=O)c1ccc(C)c(CN2C[C@H](C)Oc3ccccc3S2(=O)=O)c1 |r|
Show InChI InChI=1S/C28H30N4O6S/c1-17-9-10-19(22(14-27(33)34)20-12-23-28(25(13-20)37-4)31(3)30-29-23)11-21(17)16-32-15-18(2)38-24-7-5-6-8-26(24)39(32,35)36/h5-13,18,22H,14-16H2,1-4H3,(H,33,34)/t18-,22?/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 760n/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Activation of Nrf2 in human BEAS2B cells assessed as increase in NQO1 enzymatic activity measured after 48 hrs by MTT assay

J Med Chem 62: 4683-4702 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00279
BindingDB Entry DOI: 10.7270/Q2PK0KKB
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))		BDBM304748
PNG
(BDBM304749 | US10144731, Example 34a)
Show SMILES COc1cc(cc2nnn(C)c12)[C@H](CC(O)=O)c1ccc(C)c(CN2C[C@@H](C)Oc3ccccc3S2(=O)=O)c1 |r|
Show InChI InChI=1S/C28H30N4O6S/c1-17-9-10-19(22(14-27(33)34)20-12-23-28(25(13-20)37-4)31(3)30-29-23)11-21(17)16-32-15-18(2)38-24-7-5-6-8-26(24)39(32,35)36/h5-13,18,22H,14-16H2,1-4H3,(H,33,34)/t18-,22-/m1/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

MCE
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 83n/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Activation of Nrf2 in human BEAS2B cells assessed as increase in NQO1 enzymatic activity measured after 48 hrs by MTT assay

J Med Chem 62: 4683-4702 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00279
BindingDB Entry DOI: 10.7270/Q2PK0KKB
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))		BDBM304727
PNG
(3-(7-methoxy-1-methyl-1H-benzo[d][1,2,3]triazol-5-...)
Show SMILES COc1cc(cc2nnn(C)c12)C(CC(O)=O)c1ccc(C)c(CN2C[C@@H](C)Oc3ccccc3S2(=O)=O)c1 |r|
Show InChI InChI=1S/C28H30N4O6S/c1-17-9-10-19(22(14-27(33)34)20-12-23-28(25(13-20)37-4)31(3)30-29-23)11-21(17)16-32-15-18(2)38-24-7-5-6-8-26(24)39(32,35)36/h5-13,18,22H,14-16H2,1-4H3,(H,33,34)/t18-,22?/m1/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 11n/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Activation of Nrf2 in human BEAS2B cells assessed as increase in NQO1 enzymatic activity measured after 48 hrs by MTT assay

J Med Chem 62: 4683-4702 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00279
BindingDB Entry DOI: 10.7270/Q2PK0KKB
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))		BDBM50521640
PNG
(CHEMBL4473977)
Show SMILES CN(Cc1cc(ccc1C)C(CC(O)=O)c1ccc2n(C)nnc2c1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C25H26N4O4S/c1-17-9-10-18(13-20(17)16-28(2)34(32,33)21-7-5-4-6-8-21)22(15-25(30)31)19-11-12-24-23(14-19)26-27-29(24)3/h4-14,22H,15-16H2,1-3H3,(H,30,31)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 3.40E+3n/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Activation of Nrf2 in human BEAS2B cells assessed as increase in NQO1 enzymatic activity measured after 48 hrs by MTT assay

J Med Chem 62: 4683-4702 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00279
BindingDB Entry DOI: 10.7270/Q2PK0KKB
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%