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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 498.5
BDBM50006931
Purchase
Wt: 498.5
BDBM50130541
Wt: 550.6
BDBM50180850
Wt: 498.9
BDBM50180851
Wt: 436.9
BDBM50180852
Wt: 493.5
BDBM50190586
Wt: 453.5
BDBM50190587
Wt: 440.5
BDBM50190588
Wt: 315.7
BDBM50180853
Wt: 184.6
BDBM50180854
Wt: 501.0
BDBM50190589
Wt: 452.5
BDBM50190617
Wt: 452.5
BDBM50190618
Wt: 452.5
BDBM50200467
Wt: 446.5
BDBM50200460
Displayed 1 to 15 (of 33 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 30 hits in this display   
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)
BDBM50190617
PNG
(CHEMBL3827626)
Show SMILES Cc1cc(C)c(C)c(c1C)S(=O)(=O)Nc1ccc(N2CC[C@H](C2)C(O)=O)c2ccccc12
Show InChI InChI=1S/C25H28N2O4S/c1-15-13-16(2)18(4)24(17(15)3)32(30,31)26-22-9-10-23(21-8-6-5-7-20(21)22)27-12-11-19(14-27)25(28)29/h5-10,13,19,26H,11-12,14H2,1-4H3,(H,28,29)/t19-/m1/s1
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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)


Article DOI: 10.1021/acsmedchemlett.6b00181
BindingDB Entry DOI: 10.7270/Q2J96899
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
Show InChI InChI=1S/C25H28N2O4S/c1-15-13-16(2)18(4)24(17(15)3)32(30,31)26-22-9-10-23(21-8-6-5-7-20(21)22)27-12-11-19(14-27)25(28)29/h5-10,13,19,26H,11-12,14H2,1-4H3,(H,28,29)
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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)


Article DOI: 10.1021/acsmedchemlett.6b00181
BindingDB Entry DOI: 10.7270/Q2J96899
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
Show InChI InChI=1S/C24H21ClN2O4S2/c1-14-19-12-16(25)6-9-22(19)32-24(14)33(30,31)26-20-7-8-21(18-5-3-2-4-17(18)20)27-11-10-15(13-27)23(28)29/h2-9,12,15,26H,10-11,13H2,1H3,(H,28,29)/t15-/m1/s1
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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)


Article DOI: 10.1021/acsmedchemlett.6b00181
BindingDB Entry DOI: 10.7270/Q2J96899
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=1S/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-/m0/s1
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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)


Article DOI: 10.1021/acs.jmedchem.6b00228
BindingDB Entry DOI: 10.7270/Q25T3NDT
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
Show InChI InChI=1S/C25H23N3O4S2/c1-16-25(33-23(26-16)17-7-3-2-4-8-17)34(31,32)27-21-11-12-22(20-10-6-5-9-19(20)21)28-14-13-18(15-28)24(29)30/h2-12,18,27H,13-15H2,1H3,(H,29,30)/t18-/m1/s1
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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)


Article DOI: 10.1021/acsmedchemlett.6b00181
BindingDB Entry DOI: 10.7270/Q2J96899
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
Show InChI InChI=1S/C24H27N3O4S/c1-14-12-15(2)17(4)23(16(14)3)32(30,31)26-20-7-8-21(22-19(20)6-5-10-25-22)27-11-9-18(13-27)24(28)29/h5-8,10,12,18,26H,9,11,13H2,1-4H3,(H,28,29)/t18-/m1/s1
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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)


Article DOI: 10.1021/acsmedchemlett.6b00181
BindingDB Entry DOI: 10.7270/Q2J96899
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens)
BDBM50200460
PNG
(CHEMBL3890847)
Show SMILES Cc1cccc2[C@@H](CN3Cc4ccccc4C3=O)N(CCc12)C(=O)[C@@H]1CCCC[C@@H]1C(O)=O
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-/m1/s1
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n/an/a 750n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21(DE3)pLysS/Nrf2-ETGE peptide interaction a...


J Med Chem 59: 10837-10858 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00586
BindingDB Entry DOI: 10.7270/Q2377BPQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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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)
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 1.80E+3n/an/an/an/an/an/a



Keio University

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-His-tagged Keap1-DC domain (321 to 609 residues) (unknown origin) expressed in Escherichia coli/FAM-labeled Nrf2 (unkno...


Bioorg Med Chem Lett 26: 5956-5959 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.083
BindingDB Entry DOI: 10.7270/Q2PC34CB
More data for this
Ligand-Target Pair
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
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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
Solute carrier organic anion transporter family member 1B1 (OATP1B1)


(Homo sapiens (Human))
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=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
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n/an/a 2.50E+3n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of OATP1B1 (unknown origin)


J Med Chem 59: 3991-4006 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00228
BindingDB Entry DOI: 10.7270/Q25T3NDT
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=1S/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)


Article DOI: 10.1021/acs.jmedchem.6b00228
BindingDB Entry DOI: 10.7270/Q25T3NDT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile salt export pump (BSEP)


(Homo sapiens (Human))
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=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
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n/an/a 4.00E+3n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of BSEP (unknown origin)


J Med Chem 59: 3991-4006 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00228
BindingDB Entry DOI: 10.7270/Q25T3NDT
More data for this
Ligand-Target Pair
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
Show InChI InChI=1S/C23H24N2O5S/c1-15-7-10-22(21(13-15)30-2)31(28,29)24-19-8-9-20(18-6-4-3-5-17(18)19)25-12-11-16(14-25)23(26)27/h3-10,13,16,24H,11-12,14H2,1-2H3,(H,26,27)/t16-/m1/s1
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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)


Article DOI: 10.1021/acsmedchemlett.6b00181
BindingDB Entry DOI: 10.7270/Q2J96899
More data for this
Ligand-Target Pair
Phosphodiesterase 3 (PDE3)


(Homo sapiens (human))
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=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
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n/an/a 1.00E+4n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of PDE3A (unknown origin)


J Med Chem 59: 3991-4006 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00228
BindingDB Entry DOI: 10.7270/Q25T3NDT
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=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)
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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)


Article DOI: 10.1021/acs.jmedchem.6b00228
BindingDB Entry DOI: 10.7270/Q25T3NDT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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)


Article DOI: 10.1021/acs.jmedchem.6b00228
BindingDB Entry DOI: 10.7270/Q25T3NDT
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=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)
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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)


Article DOI: 10.1021/acs.jmedchem.6b00228
BindingDB Entry DOI: 10.7270/Q25T3NDT
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=1S/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)


Article DOI: 10.1021/acs.jmedchem.6b00228
BindingDB Entry DOI: 10.7270/Q25T3NDT
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=1S/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-/m0/s1
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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)


Article DOI: 10.1021/acs.jmedchem.6b00228
BindingDB Entry DOI: 10.7270/Q25T3NDT
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=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
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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)


Article DOI: 10.1021/acs.jmedchem.6b00228
BindingDB Entry DOI: 10.7270/Q25T3NDT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nuclear factor erythroid 2-related factor 2


(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=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
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n/an/an/an/a 12n/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of KEAP1/NRF2 interaction in human BEAS2B cells assessed as induction of NQO1 specific activity incubated for 48 hrs measured on day 4 pos...


J Med Chem 59: 3991-4006 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00228
BindingDB Entry DOI: 10.7270/Q25T3NDT
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(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=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
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n/an/an/an/a 22n/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of KEAP1/NRF2 interaction in human bronchial epithelial cells from COPD patient assessed as induction of NQO1 mRNA expression incubated fo...


J Med Chem 59: 3991-4006 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00228
BindingDB Entry DOI: 10.7270/Q25T3NDT
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(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=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
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n/an/an/an/a 36n/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of KEAP1/NRF2 interaction in human bronchial epithelial cells from COPD patient assessed as induction of GCLM mRNA expression incubated fo...


J Med Chem 59: 3991-4006 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00228
BindingDB Entry DOI: 10.7270/Q25T3NDT
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(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=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
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n/an/an/an/a 16n/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of KEAP1/NRF2 interaction in human bronchial epithelial cells from COPD patient assessed as induction of HO-1 mRNA expression incubated fo...


J Med Chem 59: 3991-4006 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00228
BindingDB Entry DOI: 10.7270/Q25T3NDT
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(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=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
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n/an/an/an/a 27n/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of KEAP1/NRF2 interaction in human bronchial epithelial cells from COPD patient assessed as induction of TXNRD1 mRNA expression incubated ...


J Med Chem 59: 3991-4006 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00228
BindingDB Entry DOI: 10.7270/Q25T3NDT
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(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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n/an/an/an/a 2.70E+3n/an/an/an/a



University College London

Curated by ChEMBL


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


J Med Chem 58: 7186-94 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00602
BindingDB Entry DOI: 10.7270/Q2FN181B
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Mus musculus)
BDBM50200467
PNG
(CHEMBL3899754)
Show SMILES Cc1cc(C)c(C)c(c1C)S(=O)(=O)Nc1ccc(N2CC[C@@H](C2)C(O)=O)c2ccccc12
Show InChI InChI=1S/C25H28N2O4S/c1-15-13-16(2)18(4)24(17(15)3)32(30,31)26-22-9-10-23(21-8-6-5-7-20(21)22)27-12-11-19(14-27)25(28)29/h5-10,13,19,26H,11-12,14H2,1-4H3,(H,28,29)/t19-/m0/s1
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n/an/an/a 6.00E+3n/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding affinity to mouse Keap1 Kelch domain expressed in Escherichia coli BL21 by VP-ITC assay


J Med Chem 59: 10837-10858 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00586
BindingDB Entry DOI: 10.7270/Q2377BPQ
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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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)


Article DOI: 10.1021/jm5000529
BindingDB Entry DOI: 10.7270/Q2X3500X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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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)


Article DOI: 10.1021/jm5000529
BindingDB Entry DOI: 10.7270/Q2X3500X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)