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Compile Data Set for Download or QSAR

Found 30 hits Enz. Inhib. hit(s) with Target = 'Kelch-like ECH-associated protein 1' AND taxid = 9606   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Kelch-like ECH-associated protein 1


(Homo sapiens)
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)
PDB
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KEGG

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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)

More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens)
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)
PDB
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KEGG

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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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kelch-like ECH-associated protein 1


(Homo sapiens)
BDBM50190617
PNG
(CHEMBL3827626)
Show SMILES Cc1cc(C)c(C)c(c1C)S(=O)(=O)Nc1ccc(N2CC[C@H](C2)C(O)=O)c2ccccc12
PDB
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KEGG

UniProtKB/SwissProt

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n/an/a 100n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human Keap1 kelch domain (Ala321 to Thr609 residues) binding to fluorescent labeled Nrf2 peptide preincubated for 15 mins followed by N...


ACS Med Chem Lett 7: 660-1 (2016)

More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens)
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)
PDB
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KEGG

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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)

More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens)
BDBM50190618
PNG
(CHEMBL3827019)
Show SMILES Cc1cc(C)c(C)c(c1C)S(=O)(=O)Nc1ccc(N2CCC(C2)C(O)=O)c2ccccc12
PDB
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KEGG

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n/an/a 200n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human Keap1 kelch domain (Ala321 to Thr609 residues) binding to fluorescent labeled Nrf2 peptide preincubated for 15 mins followed by N...


ACS Med Chem Lett 7: 660-1 (2016)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kelch-like ECH-associated protein 1


(Homo sapiens)
BDBM50190589
PNG
(CHEMBL3827630)
Show SMILES Cc1c(sc2ccc(Cl)cc12)S(=O)(=O)Nc1ccc(N2CC[C@H](C2)C(O)=O)c2ccccc12
PDB
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KEGG

UniProtKB/SwissProt

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n/an/a 200n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human Keap1 kelch domain (Ala321 to Thr609 residues) binding to fluorescent labeled Nrf2 peptide preincubated for 15 mins followed by N...


ACS Med Chem Lett 7: 660-1 (2016)

More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens)
BDBM50180851
PNG
(CHEMBL3818085)
Show SMILES CN(Cc1cc(ccc1Cl)[C@H](CC(O)=O)c1ccc2n(C)nnc2c1)S(=O)(=O)c1ccccc1
Show InChI InChI=1/C24H23ClN4O4S/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/h3-13,20H,14-15H2,1-2H3,(H,30,31)/t20-/s2
PDB
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KEGG

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n/an/a 270n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of 5'-TAMRA-NRF2 peptide from human recombinant N-terminal His6 and Avi-tagged KEAP1 (321 to 609 residues) expressed in baculovirus infe...


J Med Chem 59: 3991-4006 (2016)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kelch-like ECH-associated protein 1


(Homo sapiens)
BDBM50190586
PNG
(CHEMBL3827061)
Show SMILES Cc1nc(sc1S(=O)(=O)Nc1ccc(N2CC[C@H](C2)C(O)=O)c2ccccc12)-c1ccccc1
PDB
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KEGG

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n/an/a 400n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human Keap1 kelch domain (Ala321 to Thr609 residues) binding to fluorescent labeled Nrf2 peptide preincubated for 15 mins followed by N...


ACS Med Chem Lett 7: 660-1 (2016)

More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens)
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
PDB
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KEGG

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n/an/a 400n/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)

More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens)
BDBM50190587
PNG
(CHEMBL3827496)
Show SMILES Cc1cc(C)c(C)c(c1C)S(=O)(=O)Nc1ccc(N2CC[C@H](C2)C(O)=O)c2ncccc12
PDB
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KEGG

UniProtKB/SwissProt

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PubMed
n/an/a 700n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human Keap1 kelch domain (Ala321 to Thr609 residues) binding to fluorescent labeled Nrf2 peptide preincubated for 15 mins followed by N...


ACS Med Chem Lett 7: 660-1 (2016)

More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens)
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
PDB
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KEGG

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CHEMBL
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PubMed
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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kelch-like ECH-associated protein 1


(Homo sapiens)
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
PDB
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KEGG

UniProtKB/SwissProt

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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)

More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens)
BDBM50180852
PNG
(CHEMBL3819169)
Show SMILES CN(Cc1cc(ccc1Cl)C(CC(O)=O)c1ccc2n(C)nnc2c1)S(C)(=O)=O
Show InChI InChI=1/C19H21ClN4O4S/c1-23(29(3,27)28)11-14-8-12(4-6-16(14)20)15(10-19(25)26)13-5-7-18-17(9-13)21-22-24(18)2/h4-9,15H,10-11H2,1-3H3,(H,25,26)
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n/an/a 3.40E+3n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of 5'-TAMRA-NRF2 peptide from human recombinant N-terminal His6 and Avi-tagged KEAP1 (321 to 609 residues) expressed in baculovirus infe...


J Med Chem 59: 3991-4006 (2016)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kelch-like ECH-associated protein 1


(Homo sapiens)
BDBM50190588
PNG
(CHEMBL3826983)
Show SMILES COc1cc(C)ccc1S(=O)(=O)Nc1ccc(N2CC[C@H](C2)C(O)=O)c2ccccc12
PDB
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KEGG

UniProtKB/SwissProt

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n/an/a 5.40E+3n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human Keap1 kelch domain (Ala321 to Thr609 residues) binding to fluorescent labeled Nrf2 peptide preincubated for 15 mins followed by N...


ACS Med Chem Lett 7: 660-1 (2016)

More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens)
BDBM50180853
PNG
(CHEMBL3819386)
Show SMILES Cn1nnc2cc(ccc12)C(CC(O)=O)c1ccc(Cl)cc1
Show InChI InChI=1/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)
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n/an/a 6.10E+4n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of 5'-TAMRA-NRF2 peptide from human recombinant N-terminal His6 and Avi-tagged KEAP1 (321 to 609 residues) expressed in baculovirus infe...


J Med Chem 59: 3991-4006 (2016)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kelch-like ECH-associated protein 1


(Homo sapiens)
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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KEGG

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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)

More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens)
BDBM50180854
PNG
(CHEMBL3819037)
Show SMILES OC(=O)CCc1ccc(Cl)cc1
Show InChI InChI=1S/C9H9ClO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12)
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n/an/a>1.00E+6n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of 5'-TAMRA-NRF2 peptide from human recombinant N-terminal His6 and Avi-tagged KEAP1 (321 to 609 residues) expressed in baculovirus infe...


J Med Chem 59: 3991-4006 (2016)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kelch-like ECH-associated protein 1


(Homo sapiens)
BDBM50180853
PNG
(CHEMBL3819386)
Show SMILES Cn1nnc2cc(ccc12)C(CC(O)=O)c1ccc(Cl)cc1
Show InChI InChI=1/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)
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n/an/an/a 5.90E+4n/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant N-terminal His6 and Avi-tagged KEAP1 (321 to 609 residues) expressed in baculovirus infected sf9 cells by isoth...


J Med Chem 59: 3991-4006 (2016)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kelch-like ECH-associated protein 1


(Homo sapiens)
BDBM50180852
PNG
(CHEMBL3819169)
Show SMILES CN(Cc1cc(ccc1Cl)C(CC(O)=O)c1ccc2n(C)nnc2c1)S(C)(=O)=O
Show InChI InChI=1/C19H21ClN4O4S/c1-23(29(3,27)28)11-14-8-12(4-6-16(14)20)15(10-19(25)26)13-5-7-18-17(9-13)21-22-24(18)2/h4-9,15H,10-11H2,1-3H3,(H,25,26)
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n/an/an/a 4.00E+3n/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant N-terminal His6 and Avi-tagged KEAP1 (321 to 609 residues) expressed in baculovirus infected sf9 cells by isoth...


J Med Chem 59: 3991-4006 (2016)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kelch-like ECH-associated protein 1


(Homo sapiens)
BDBM50180851
PNG
(CHEMBL3818085)
Show SMILES CN(Cc1cc(ccc1Cl)[C@H](CC(O)=O)c1ccc2n(C)nnc2c1)S(=O)(=O)c1ccccc1
Show InChI InChI=1/C24H23ClN4O4S/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/h3-13,20H,14-15H2,1-2H3,(H,30,31)/t20-/s2
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KEGG

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n/an/an/a 670n/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant N-terminal His6 and Avi-tagged KEAP1 (321 to 609 residues) expressed in baculovirus infected sf9 cells by isoth...


J Med Chem 59: 3991-4006 (2016)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kelch-like ECH-associated protein 1


(Homo sapiens)
BDBM50180850
PNG
(CHEMBL3819587)
Show SMILES COc1cc(cc2nnn(C)c12)[C@@H](CC(O)=O)c1ccc(C)c(CN2C[C@@H](C)Oc3ccccc3S2(=O)=O)c1
Show InChI InChI=1/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+/s2
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n/an/an/a 1.30n/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant N-terminal His6 and Avi-tagged KEAP1 (321 to 609 residues) expressed in baculovirus infected sf9 cells by isoth...


J Med Chem 59: 3991-4006 (2016)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kelch-like ECH-associated protein 1


(Homo sapiens)
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
Show InChI InChI=1/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+/s2
PDB
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KEGG

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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)

More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens)
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
Show InChI InChI=1/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+/s2
PDB
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KEGG

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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)

More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens)
BDBM50006933
PNG
(CHEMBL3134422)
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(C)=O)[C@@H](C)O)C(N)=O
Show InChI InChI=1S/C48H72N10O19/c1-23(2)18-31(41(49)70)55-46(75)33(20-27-10-8-7-9-11-27)56-42(71)28(12-15-36(62)63)52-35(61)22-50-48(77)40(25(5)59)58-44(73)30(14-17-38(66)67)53-43(72)29(13-16-37(64)65)54-47(76)34(21-39(68)69)57-45(74)32(19-24(3)4)51-26(6)60/h7-11,23-25,28-34,40,59H,12-22H2,1-6H3,(H2,49,70)(H,50,77)(H,51,60)(H,52,61)(H,53,72)(H,54,76)(H,55,75)(H,56,71)(H,57,74)(H,58,73)(H,62,63)(H,64,65)(H,66,67)(H,68,69)/t25-,28+,29+,30+,31+,32+,33+,34+,40+/m1/s1
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KEGG

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n/an/an/an/a 395n/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of FITC-LDEETGEFL-NH2 from Keap1 Kelch domain (unknown origin) after 30 mins by fluorescence polarization assay


J Med Chem 57: 2736-45 (2014)

More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens)
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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KEGG

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n/an/an/an/a 29n/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of FITC-LDEETGEFL-NH2 from Keap1 Kelch domain (unknown origin) after 30 mins by fluorescence polarization assay


J Med Chem 57: 2736-45 (2014)

More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens)
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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KEGG

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n/an/an/an/a 1.46E+3n/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of FITC-LDEETGEFL-NH2 from Keap1 Kelch domain (unknown origin) after 30 mins by fluorescence polarization assay


J Med Chem 57: 2736-45 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kelch-like ECH-associated protein 1


(Homo sapiens)
BDBM50006930
PNG
(CHEMBL3237244)
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(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc12)[C@@H](C)O)C(N)=O
Show InChI InChI=1S/C67H81N11O23S/c1-31(2)23-45(57(68)91)74-62(96)47(25-34-9-7-6-8-10-34)75-58(92)42(17-20-52(83)84)71-51(82)30-69-64(98)56(33(5)79)78-60(94)44(19-22-54(87)88)72-59(93)43(18-21-53(85)86)73-63(97)48(29-55(89)90)76-61(95)46(24-32(3)4)77-66(102)70-35-11-14-39-38(26-35)65(99)101-67(39)40-15-12-36(80)27-49(40)100-50-28-37(81)13-16-41(50)67/h6-16,26-28,31-33,42-48,56,79-81H,17-25,29-30H2,1-5H3,(H2,68,91)(H,69,98)(H,71,82)(H,72,93)(H,73,97)(H,74,96)(H,75,92)(H,76,95)(H,78,94)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H2,70,77,102)/t33-,42+,43+,44+,45+,46+,47+,48+,56+/m1/s1
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KEGG

UniProtKB/SwissProt

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n/an/an/a 26n/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human Keap1 Kelch domain (321 to 609) expressed in Escherichia coli BL21(DE3)pLysS cells after 30 mins by fluorescenc...


J Med Chem 57: 2736-45 (2014)

More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens)
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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KEGG

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n/an/an/a 3.60n/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Keap1 DC domain (unknown origin) by biolayer interferometry assay


J Med Chem 57: 2736-45 (2014)

More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens)
BDBM50006930
PNG
(CHEMBL3237244)
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(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc12)[C@@H](C)O)C(N)=O
Show InChI InChI=1S/C67H81N11O23S/c1-31(2)23-45(57(68)91)74-62(96)47(25-34-9-7-6-8-10-34)75-58(92)42(17-20-52(83)84)71-51(82)30-69-64(98)56(33(5)79)78-60(94)44(19-22-54(87)88)72-59(93)43(18-21-53(85)86)73-63(97)48(29-55(89)90)76-61(95)46(24-32(3)4)77-66(102)70-35-11-14-39-38(26-35)65(99)101-67(39)40-15-12-36(80)27-49(40)100-50-28-37(81)13-16-41(50)67/h6-16,26-28,31-33,42-48,56,79-81H,17-25,29-30H2,1-5H3,(H2,68,91)(H,69,98)(H,71,82)(H,72,93)(H,73,97)(H,74,96)(H,75,92)(H,76,95)(H,78,94)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H2,70,77,102)/t33-,42+,43+,44+,45+,46+,47+,48+,56+/m1/s1
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KEGG

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n/an/an/a 16n/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Keap1 DC domain (unknown origin) by biolayer interferometry assay


J Med Chem 57: 2736-45 (2014)

More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens)
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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KEGG

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n/an/an/a 1.69E+3n/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Keap1 DC domain (unknown origin) by biolayer interferometry assay


J Med Chem 57: 2736-45 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)