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Compile Data Set for Download or QSAR

Found 29 hits of ec50 data for polymerid = 50006553   
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))		BDBM50502732
PNG
(CHEMBL4557371 | US11479539, Compound 69)
Show SMILES COC1(CC(C)(C)C(=O)C(=C1)C#N)c1ncc(F)cc1-c1cnn(C)c1 |c:9|
Show InChI InChI=1S/C19H19FN4O2/c1-18(2)11-19(26-4,6-12(7-21)17(18)25)16-15(5-14(20)9-22-16)13-8-23-24(3)10-13/h5-6,8-10H,11H2,1-4H3
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KEGG

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n/an/an/an/a 2n/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of KEAP1 interaction with Nrf2 in human HEK293 cells transfected with ARE-LUC assessed as activation of Nrf2 signaling pathway measured af...

ACS Med Chem Lett 10: 1245-1246 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00328
BindingDB Entry DOI: 10.7270/Q2QZ2F72
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50502733
PNG
(CHEMBL4446699 | US11479539, Compound 80)
Show SMILES CO[C@]1(CC(C)(C)C(=O)C(=C1)C#N)c1ncc(F)cc1-c1ccns1 |r,c:9|
Show InChI InChI=1S/C18H16FN3O2S/c1-17(2)10-18(24-3,7-11(8-20)16(17)23)15-13(6-12(19)9-21-15)14-4-5-22-25-14/h4-7,9H,10H2,1-3H3/t18-/m1/s1
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KEGG

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n/an/an/an/a 2n/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of KEAP1 interaction with Nrf2 in human HEK293 cells transfected with ARE-LUC assessed as activation of Nrf2 signaling pathway measured af...

ACS Med Chem Lett 10: 1245-1246 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00328
BindingDB Entry DOI: 10.7270/Q2QZ2F72
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50502727
PNG
(CHEMBL4584154 | US11479539, Compound 48)
Show SMILES COC1(CC(C)(C)C(=O)C(=C1)C#N)c1ncc(F)cc1Br |c:9|
Show InChI InChI=1S/C15H14BrFN2O2/c1-14(2)8-15(21-3,5-9(6-18)13(14)20)12-11(16)4-10(17)7-19-12/h4-5,7H,8H2,1-3H3
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KEGG

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n/an/an/an/a 6n/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of KEAP1 interaction with Nrf2 in human HEK293 cells transfected with ARE-LUC assessed as activation of Nrf2 signaling pathway measured af...

ACS Med Chem Lett 10: 1245-1246 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00328
BindingDB Entry DOI: 10.7270/Q2QZ2F72
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50502725
PNG
(CHEMBL4565642 | US11479539, Compound 168)
Show SMILES COC1(CC(C)(C)C(=O)C(=C1)C#N)c1ncc(F)cc1-c1cnc(C)s1 |c:9|
Show InChI InChI=1S/C19H18FN3O2S/c1-11-22-9-15(26-11)14-5-13(20)8-23-16(14)19(25-4)6-12(7-21)17(24)18(2,3)10-19/h5-6,8-9H,10H2,1-4H3
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KEGG

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n/an/an/an/a 7n/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of KEAP1 interaction with Nrf2 in human HEK293 cells transfected with ARE-LUC assessed as activation of Nrf2 signaling pathway measured af...

ACS Med Chem Lett 10: 1245-1246 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00328
BindingDB Entry DOI: 10.7270/Q2QZ2F72
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50502728
PNG
(CHEMBL4542755 | US11479539, Compound 174)
Show SMILES COC1(CC(C)(C)C(=O)C(=C1)C#N)c1ncc(F)cc1OC(F)F |c:9|
Show InChI InChI=1S/C16H15F3N2O3/c1-15(2)8-16(23-3,5-9(6-20)13(15)22)12-11(24-14(18)19)4-10(17)7-21-12/h4-5,7,14H,8H2,1-3H3
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n/an/an/an/a 8n/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of KEAP1 interaction with Nrf2 in human HEK293 cells transfected with ARE-LUC assessed as activation of Nrf2 signaling pathway measured af...

ACS Med Chem Lett 10: 1245-1246 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00328
BindingDB Entry DOI: 10.7270/Q2QZ2F72
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50502726
PNG
(CHEMBL4583328 | US11479539, Compound 55)
Show SMILES CO[C@]1(CC2(CC2)C(=O)C(=C1)C#N)c1ncccc1C(F)F |r,c:10|
Show InChI InChI=1S/C16H14F2N2O2/c1-22-16(12-11(14(17)18)3-2-6-20-12)7-10(8-19)13(21)15(9-16)4-5-15/h2-3,6-7,14H,4-5,9H2,1H3/t16-/m1/s1
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n/an/an/an/a 14n/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of KEAP1 interaction with Nrf2 in human HEK293 cells transfected with ARE-LUC assessed as activation of Nrf2 signaling pathway measured af...

ACS Med Chem Lett 10: 1245-1246 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00328
BindingDB Entry DOI: 10.7270/Q2QZ2F72
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50532965
PNG
(CHEMBL4476281)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(O)=O)c1ccc(N(CC(O)=O)S(=O)(=O)c2ccc(NC(=O)CCCC(=O)NCCNC(=S)Nc3ccc4c(c3)C(=O)OC43c4ccc(O)cc4Oc4cc(O)ccc34)cc2)c2ccccc12
Show InChI InChI=1S/C55H48N6O16S3/c1-75-36-14-18-38(19-15-36)80(73,74)61(31-52(68)69)46-24-23-45(39-5-2-3-6-40(39)46)60(30-51(66)67)79(71,72)37-16-9-32(10-17-37)58-50(65)8-4-7-49(64)56-25-26-57-54(78)59-33-11-20-42-41(27-33)53(70)77-55(42)43-21-12-34(62)28-47(43)76-48-29-35(63)13-22-44(48)55/h2-3,5-6,9-24,27-29,62-63H,4,7-8,25-26,30-31H2,1H3,(H,56,64)(H,58,65)(H,66,67)(H,68,69)(H2,57,59,78)
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n/an/an/an/a 15n/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of FITC-labeled 9-mer Nrf2 peptide amide binding to human KEAP1 kelch domain (322 to 609 residues) expressed in Escherichia coli Arctic(DE...

J Med Chem 59: 7305-10 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00775
BindingDB Entry DOI: 10.7270/Q2BK1GWD
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50532965
PNG
(CHEMBL4476281)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(O)=O)c1ccc(N(CC(O)=O)S(=O)(=O)c2ccc(NC(=O)CCCC(=O)NCCNC(=S)Nc3ccc4c(c3)C(=O)OC43c4ccc(O)cc4Oc4cc(O)ccc34)cc2)c2ccccc12
Show InChI InChI=1S/C55H48N6O16S3/c1-75-36-14-18-38(19-15-36)80(73,74)61(31-52(68)69)46-24-23-45(39-5-2-3-6-40(39)46)60(30-51(66)67)79(71,72)37-16-9-32(10-17-37)58-50(65)8-4-7-49(64)56-25-26-57-54(78)59-33-11-20-42-41(27-33)53(70)77-55(42)43-21-12-34(62)28-47(43)76-48-29-35(63)13-22-44(48)55/h2-3,5-6,9-24,27-29,62-63H,4,7-8,25-26,30-31H2,1H3,(H,56,64)(H,58,65)(H,66,67)(H,68,69)(H2,57,59,78)
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n/an/an/an/a 15n/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of FITC-labeled 9-mer Nrf2 peptide amide binding to human KEAP1 kelch domain (322 to 609 residues) expressed in Escherichia coli Arctic(DE...

J Med Chem 59: 7305-10 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00775
BindingDB Entry DOI: 10.7270/Q2BK1GWD
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50502723
PNG
(CHEMBL4462699 | US11479539, Compound 196)
Show SMILES COC1(CC2(CC2)C(=O)C(=C1)C#N)c1ncc(F)cc1C(F)F |c:10|
Show InChI InChI=1S/C16H13F3N2O2/c1-23-16(12-11(14(18)19)4-10(17)7-21-12)5-9(6-20)13(22)15(8-16)2-3-15/h4-5,7,14H,2-3,8H2,1H3
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KEGG

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n/an/an/an/a 18n/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of KEAP1 interaction with Nrf2 in human HEK293 cells transfected with ARE-LUC assessed as activation of Nrf2 signaling pathway measured af...

ACS Med Chem Lett 10: 1245-1246 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00328
BindingDB Entry DOI: 10.7270/Q2QZ2F72
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50502724
PNG
(CHEMBL4463989 | US11479539, Compound 122)
Show SMILES COC1(CC(C)(C)C(=O)C(=C1)C#N)c1ncccc1C(F)(F)F |c:9|
Show InChI InChI=1S/C16H15F3N2O2/c1-14(2)9-15(23-3,7-10(8-20)13(14)22)12-11(16(17,18)19)5-4-6-21-12/h4-7H,9H2,1-3H3
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KEGG

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n/an/an/an/a 24n/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of KEAP1 interaction with Nrf2 in human HEK293 cells transfected with ARE-LUC assessed as activation of Nrf2 signaling pathway measured af...

ACS Med Chem Lett 10: 1245-1246 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00328
BindingDB Entry DOI: 10.7270/Q2QZ2F72
More data for this
Ligand-Target Pair
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/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)


Article DOI: 10.1021/jm5000529
BindingDB Entry DOI: 10.7270/Q2X3500X
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50502734
PNG
(CHEMBL4442320 | US11479539, Compound 42)
Show SMILES CO[C@]1(CC(C)(C)C(=O)C(=C1)C#N)c1ncc(F)cc1C(F)F |r,c:9|
Show InChI InChI=1S/C16H15F3N2O2/c1-15(2)8-16(23-3,5-9(6-20)13(15)22)12-11(14(18)19)4-10(17)7-21-12/h4-5,7,14H,8H2,1-3H3/t16-/m1/s1
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KEGG

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n/an/an/an/a 33n/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of KEAP1 interaction with Nrf2 in human HEK293 cells transfected with ARE-LUC assessed as activation of Nrf2 signaling pathway measured af...

ACS Med Chem Lett 10: 1245-1246 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00328
BindingDB Entry DOI: 10.7270/Q2QZ2F72
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50502730
PNG
(CHEMBL4535670)
Show SMILES COC1(CC(C)(C)C(=O)C(=C1)C#N)c1ncccc1Br |c:9|
Show InChI InChI=1S/C15H15BrN2O2/c1-14(2)9-15(20-3,7-10(8-17)13(14)19)12-11(16)5-4-6-18-12/h4-7H,9H2,1-3H3
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KEGG

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n/an/an/an/a 45n/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of KEAP1 interaction with Nrf2 in human HEK293 cells transfected with ARE-LUC assessed as activation of Nrf2 signaling pathway measured af...

ACS Med Chem Lett 10: 1245-1246 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00328
BindingDB Entry DOI: 10.7270/Q2QZ2F72
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50502729
PNG
(CHEMBL4593124 | US11479539, Compound 23)
Show SMILES COC1(CC(C)(C)C(=O)C(=C1)C#N)c1ncccc1-c1cnn(C)c1 |c:9|
Show InChI InChI=1S/C19H20N4O2/c1-18(2)12-19(25-4,8-13(9-20)17(18)24)16-15(6-5-7-21-16)14-10-22-23(3)11-14/h5-8,10-11H,12H2,1-4H3
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n/an/an/an/a 56n/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of KEAP1 interaction with Nrf2 in human HEK293 cells transfected with ARE-LUC assessed as activation of Nrf2 signaling pathway measured af...

ACS Med Chem Lett 10: 1245-1246 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00328
BindingDB Entry DOI: 10.7270/Q2QZ2F72
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50502731
PNG
(CHEMBL4530659)
Show SMILES COC1(CC(C)(C)C(=O)C(=C1)C#N)c1cccnc1-c1cnn(C)c1 |c:9|
Show InChI InChI=1S/C19H20N4O2/c1-18(2)12-19(25-4,8-13(9-20)17(18)24)15-6-5-7-21-16(15)14-10-22-23(3)11-14/h5-8,10-11H,12H2,1-4H3
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n/an/an/an/a 70n/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of KEAP1 interaction with Nrf2 in human HEK293 cells transfected with ARE-LUC assessed as activation of Nrf2 signaling pathway measured af...

ACS Med Chem Lett 10: 1245-1246 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00328
BindingDB Entry DOI: 10.7270/Q2QZ2F72
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		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 |r|
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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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)


Article DOI: 10.1021/jm5000529
BindingDB Entry DOI: 10.7270/Q2X3500X
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/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)
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50422754
PNG
(CHEMBL5278259)
Show SMILES CCCCCCCN1C(=S)N(CCCCCCC)C(C1=O)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C29H40N2OS/c1-3-5-7-9-17-23-30-27(32)29(25-19-13-11-14-20-25,26-21-15-12-16-22-26)31(28(30)33)24-18-10-8-6-4-2/h11-16,19-22H,3-10,17-18,23-24H2,1-2H3
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n/an/an/an/a 1.46E+3n/an/an/an/a


TBA



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


(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 |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
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n/an/an/an/a 1.90E+3n/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) assessed as thermal stabiliza...

J Med Chem 62: 8028-8052 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00723
BindingDB Entry DOI: 10.7270/Q20R9SSF
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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/an/an/a 5.80E+3n/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) assessed as thermal stabiliza...

J Med Chem 62: 8028-8052 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00723
BindingDB Entry DOI: 10.7270/Q20R9SSF
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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/an/an/a 5.90E+3n/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) assessed as thermal stabiliza...

J Med Chem 62: 8028-8052 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00723
BindingDB Entry DOI: 10.7270/Q20R9SSF
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50262955
PNG
(CHEMBL4077198)
Show SMILES CCOc1ccc(cc1)S(=O)(=O)Nc1cc2c(C(=O)NO)c(C)n(c2c2ccccc12)S(=O)(=O)c1ccc(OCC)cc1
Show InChI InChI=1S/C30H29N3O8S2/c1-4-40-20-10-14-22(15-11-20)42(36,37)32-27-18-26-28(30(34)31-35)19(3)33(29(26)25-9-7-6-8-24(25)27)43(38,39)23-16-12-21(13-17-23)41-5-2/h6-18,32,35H,4-5H2,1-3H3,(H,31,34)
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n/an/an/an/a 7.20E+3n/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) assessed as thermal stabiliza...

J Med Chem 62: 8028-8052 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00723
BindingDB Entry DOI: 10.7270/Q20R9SSF
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50519234
PNG
(CHEMBL4440989)
Show SMILES CCCCC1CCCN1C(=O)[C@@H]1CCC[C@@H](C1)c1cccc(c1)-n1ncc(C(O)=O)c1C1CC1 |r|
Show InChI InChI=1S/C28H37N3O3/c1-2-3-10-23-12-6-15-30(23)27(32)22-9-4-7-20(16-22)21-8-5-11-24(17-21)31-26(19-13-14-19)25(18-29-31)28(33)34/h5,8,11,17-20,22-23H,2-4,6-7,9-10,12-16H2,1H3,(H,33,34)/t20-,22+,23?/m0/s1
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n/an/an/an/a 1.00E+4n/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) assessed as thermal stabiliza...

J Med Chem 62: 8028-8052 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00723
BindingDB Entry DOI: 10.7270/Q20R9SSF
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/an/an/a 1.20E+4n/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) assessed as thermal stabiliza...

J Med Chem 62: 8028-8052 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00723
BindingDB Entry DOI: 10.7270/Q20R9SSF
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM415709
PNG
(Ac-LDEETGEFL-OH | US10442759, Compound Nrf2 9mer ...)
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(O)=O
Show InChI InChI=1S/C48H71N9O20/c1-23(2)18-31(50-26(6)59)44(72)55-33(21-39(67)68)46(74)53-29(13-16-37(63)64)42(70)52-30(14-17-38(65)66)43(71)57-40(25(5)58)47(75)49-22-35(60)51-28(12-15-36(61)62)41(69)54-32(20-27-10-8-7-9-11-27)45(73)56-34(48(76)77)19-24(3)4/h7-11,23-25,28-34,40,58H,12-22H2,1-6H3,(H,49,75)(H,50,59)(H,51,60)(H,52,70)(H,53,74)(H,54,69)(H,55,72)(H,56,73)(H,57,71)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,76,77)/t25-,28+,29+,30+,31+,32+,33+,34+,40+/m1/s1
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n/an/an/an/a 1.30E+4n/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) assessed as thermal stabiliza...

J Med Chem 62: 8028-8052 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00723
BindingDB Entry DOI: 10.7270/Q20R9SSF
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50200467
PNG
(CHEMBL3899754)
Show SMILES Cc1cc(C)c(C)c(c1C)S(=O)(=O)Nc1ccc(N2CC[C@@H](C2)C(O)=O)c2ccccc12 |r|
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/an/a 1.30E+4n/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) assessed as thermal stabiliza...

J Med Chem 62: 8028-8052 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00723
BindingDB Entry DOI: 10.7270/Q20R9SSF
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Kelch-like ECH-associated protein 1


(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
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n/an/an/an/a 2.50E+4n/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) assessed as thermal stabiliza...

J Med Chem 62: 8028-8052 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00723
BindingDB Entry DOI: 10.7270/Q20R9SSF
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50109398
PNG
(CHEMBL2381968)
Show SMILES OC(=O)[C@H]1CCCC[C@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O |r|
Show InChI InChI=1S/C26H26N2O5/c29-23(20-11-5-6-12-21(20)26(32)33)27-14-13-16-7-1-2-8-17(16)22(27)15-28-24(30)18-9-3-4-10-19(18)25(28)31/h1-4,7-10,20-22H,5-6,11-15H2,(H,32,33)/t20-,21+,22-/m1/s1
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n/an/an/an/a 2.60E+4n/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) assessed as thermal stabiliza...

J Med Chem 62: 8028-8052 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00723
BindingDB Entry DOI: 10.7270/Q20R9SSF
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50120421
PNG
(CHEMBL2402206)
Show SMILES Cc1ccc(c(C)c1)S(=O)(=O)c1cnc(SCC(=O)Nc2ccccc2C(F)(F)F)[nH]c1=O
Show InChI InChI=1S/C21H18F3N3O4S2/c1-12-7-8-16(13(2)9-12)33(30,31)17-10-25-20(27-19(17)29)32-11-18(28)26-15-6-4-3-5-14(15)21(22,23)24/h3-10H,11H2,1-2H3,(H,26,28)(H,25,27,29)
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n/an/an/an/a 1.10E+5n/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) assessed as thermal stabiliza...

J Med Chem 62: 8028-8052 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00723
BindingDB Entry DOI: 10.7270/Q20R9SSF
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)