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Compile Data Set for Download or QSAR

Found 131 hits of ic50 for UniProtKB: A0A024R7C0   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
KEAP1/Cullin-3/Microtubule-associated protein tau


(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 8n/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Inhibition of Cys5-LDEETGEFL-NH2 binding to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) measu...


J Med Chem 62: 8028-8052 (2019)


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


(Homo sapiens (Human))
BDBM50200466
PNG
(CHEMBL3913014)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CSSC[C@H](NC1=O)C(O)=O)NC(C)=O)[C@@H](C)O
Show InChI InChI=1S/C54H79N11O21S2/c1-25(2)18-33-47(78)62-36(21-43(74)75)53(84)65-17-7-8-39(65)51(82)58-32(14-16-42(72)73)46(77)64-44(27(5)66)52(83)55-22-40(69)57-31(13-15-41(70)71)45(76)61-35(20-29-9-11-30(68)12-10-29)49(80)59-34(19-26(3)4)48(79)63-38(54(85)86)24-88-87-23-37(50(81)60-33)56-28(6)67/h9-12,25-27,31-39,44,66,68H,7-8,13-24H2,1-6H3,(H,55,83)(H,56,67)(H,57,69)(H,58,82)(H,59,80)(H,60,81)(H,61,76)(H,62,78)(H,63,79)(H,64,77)(H,70,71)(H,72,73)(H,74,75)(H,85,86)/t27-,31+,32+,33+,34+,35+,36+,37+,38+,39+,44+/m1/s1
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n/an/a 9.5n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Keap1 Kelch domain (unknown origin) interaction with Nrf2 assessed as displacement of FITC-betaAla-DEETGEF-OH from Keap1 Kelch domain b...


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 (Human))
BDBM50321027
PNG
(CHEMBL4175603)
Show SMILES CCCC[C@@H]1CCCN1C(=O)c1cccc(c1)-c1cccc(c1)-n1ncc(C(O)=O)c1C1CC1
Show InChI InChI=1S/C28H31N3O3/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/h4-5,7-9,11,16-19,23H,2-3,6,10,12-15H2,1H3,(H,33,34)/t23-/m1/s1
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n/an/a 10n/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Inhibition of human Keap1 kelch domain (321 to 609 residues) binding to TAMRA-labeled Nrf2-ETGE peptide after 1 hr by fluorescence polarization assay


J Med Chem 61: 8088-8103 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00358
BindingDB Entry DOI: 10.7270/Q2CJ8H17
More data for this
Ligand-Target Pair
KEAP1/Cullin-3/Microtubule-associated protein tau


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


(Homo sapiens (Human))
BDBM50283797
PNG
(CHEMBL4169002)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O)[C@@H](C)O
Show InChI InChI=1S/C53H78N12O19/c1-26(2)20-33-45(76)55-24-39(68)57-30(13-16-38(54)67)46(77)61-34(21-27(3)4)49(80)63-36(23-43(74)75)53(84)65-19-9-12-37(65)51(82)59-32(15-18-42(72)73)48(79)64-44(28(5)66)52(83)56-25-40(69)58-31(14-17-41(70)71)47(78)62-35(50(81)60-33)22-29-10-7-6-8-11-29/h6-8,10-11,26-28,30-37,44,66H,9,12-25H2,1-5H3,(H2,54,67)(H,55,76)(H,56,83)(H,57,68)(H,58,69)(H,59,82)(H,60,81)(H,61,77)(H,62,78)(H,63,80)(H,64,79)(H,70,71)(H,72,73)(H,74,75)/t28-,30+,31+,32+,33+,34+,35+,36+,37+,44+/m1/s1
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n/an/a 18n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of FITC-labeled Nrf2 binding to human Keap1 Kelch domain (322 to 609 residues) expressed in Escherichia coli (DE3) after 30 mins by fluore...


Eur J Med Chem 143: 1578-1589 (2018)


Article DOI: 10.1016/j.ejmech.2017.10.052
BindingDB Entry DOI: 10.7270/Q2PK0JNT
More data for this
Ligand-Target Pair
KEAP1/Cullin-3/Microtubule-associated protein tau


(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)
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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
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/a 20n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


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


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


Article DOI: 10.1016/j.ejmech.2015.08.049
BindingDB Entry DOI: 10.7270/Q25B04BR
More data for this
Ligand-Target Pair
KEAP1/Cullin-3/Microtubule-associated protein tau


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


(Homo sapiens (Human))
BDBM50200464
PNG
(CHEMBL3982888)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(=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/C48H71N9O19/c1-23(2)18-31(50-26(6)59)43(70)54-33(21-39(66)67)47(74)57-17-7-8-35(57)45(72)52-30(14-16-38(64)65)42(69)56-40(25(5)58)46(73)49-22-36(61)51-29(13-15-37(62)63)41(68)53-32(20-27-9-11-28(60)12-10-27)44(71)55-34(48(75)76)19-24(3)4/h9-12,23-25,29-35,40,58,60H,7-8,13-22H2,1-6H3,(H,49,73)(H,50,59)(H,51,61)(H,52,72)(H,53,68)(H,54,70)(H,55,71)(H,56,69)(H,62,63)(H,64,65)(H,66,67)(H,75,76)/t25-,29+,30+,31+,32+,33+,34+,35+,40+/m1/s1
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n/an/a 30n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Keap1 Kelch domain (unknown origin) interaction with Nrf2 assessed as displacement of FITC-betaAla-DEETGEF-OH from Keap1 Kelch domain b...


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
KEAP1/Cullin-3/Microtubule-associated protein tau


(Homo sapiens (Human))
BDBM50526864
PNG
(CHEMBL4516372)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)C1CSCN1C(=O)[C@@H](N)CC(O)=O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)NC(CC1CCCCC1)C(O)=O
Show InChI InChI=1S/C33H51N7O15S/c1-16(41)27(39-29(50)20(8-10-25(45)46)37-30(51)22-14-56-15-40(22)32(53)18(34)12-26(47)48)31(52)35-13-23(42)36-19(7-9-24(43)44)28(49)38-21(33(54)55)11-17-5-3-2-4-6-17/h16-22,27,41H,2-15,34H2,1H3,(H,35,52)(H,36,42)(H,37,51)(H,38,49)(H,39,50)(H,43,44)(H,45,46)(H,47,48)(H,54,55)/t16-,18+,19+,20+,21?,22?,27+/m1/s1
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n/an/a 31n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding affinity to Keap1 (unknown origin)


Eur J Med Chem 185: (2020)


Article DOI: 10.1016/j.ejmech.2019.111862
More data for this
Ligand-Target Pair
KEAP1/Cullin-3/Microtubule-associated protein tau


(Homo sapiens (Human))
BDBM50532964
PNG
(CHEMBL4440393)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(O)=O)c1ccc(N(CC(O)=O)S(=O)(=O)c2ccc(NC(=O)CCCC(=O)NCCN)cc2)c2ccccc12
Show InChI InChI=1S/C34H37N5O11S2/c1-50-24-11-15-26(16-12-24)52(48,49)39(22-34(44)45)30-18-17-29(27-5-2-3-6-28(27)30)38(21-33(42)43)51(46,47)25-13-9-23(10-14-25)37-32(41)8-4-7-31(40)36-20-19-35/h2-3,5-6,9-18H,4,7-8,19-22,35H2,1H3,(H,36,40)(H,37,41)(H,42,43)(H,44,45)
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n/an/a 31n/an/an/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
More data for this
Ligand-Target Pair
KEAP1/Cullin-3/Microtubule-associated protein tau


(Homo sapiens (Human))
BDBM50532964
PNG
(CHEMBL4440393)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(O)=O)c1ccc(N(CC(O)=O)S(=O)(=O)c2ccc(NC(=O)CCCC(=O)NCCN)cc2)c2ccccc12
Show InChI InChI=1S/C34H37N5O11S2/c1-50-24-11-15-26(16-12-24)52(48,49)39(22-34(44)45)30-18-17-29(27-5-2-3-6-28(27)30)38(21-33(42)43)51(46,47)25-13-9-23(10-14-25)37-32(41)8-4-7-31(40)36-20-19-35/h2-3,5-6,9-18H,4,7-8,19-22,35H2,1H3,(H,36,40)(H,37,41)(H,42,43)(H,44,45)
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n/an/a 31n/an/an/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
More data for this
Ligand-Target Pair
KEAP1/Cullin-3/Microtubule-associated protein tau


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



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Displacement of MR121-Nrf2 from human N-terminal His-tagged Kelch-DC domain of Keap1 (321 to 609) expressed in Escherichia coli BL21 (DE3) after 40 m...


Bioorg Med Chem 21: 4011-9 (2013)


Article DOI: 10.1016/j.bmc.2013.04.019
BindingDB Entry DOI: 10.7270/Q2MC92ZS
More data for this
Ligand-Target Pair
KEAP1/Cullin-3/Microtubule-associated protein tau


(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)
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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
More data for this
Ligand-Target Pair
KEAP1/Cullin-3/Microtubule-associated protein tau


(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
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
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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
More data for this
Ligand-Target Pair
KEAP1/Cullin-3/Microtubule-associated protein tau


(Homo sapiens (Human))
BDBM50516724
PNG
(CHEMBL4588743)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(O)=O)c1ccc(N2CCC[C@H]2C(O)=O)c2ccccc12
Show InChI InChI=1S/C24H24N2O7S/c1-33-16-8-10-17(11-9-16)34(31,32)26(15-23(27)28)21-13-12-20(18-5-2-3-6-19(18)21)25-14-4-7-22(25)24(29)30/h2-3,5-6,8-13,22H,4,7,14-15H2,1H3,(H,27,28)(H,29,30)/t22-/m0/s1
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n/an/a 43n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of FITC-LDEETGEFL-NH2 from human KEAP1 Kelch domain (322 to 609 residues) measured after 30 mins by fluorescence polarization assay


J Med Chem 62: 6796-6813 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00818
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50200470
PNG
(CHEMBL3965115)
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]1CCCN1C(=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/C48H71N9O18/c1-24(2)19-31(50-27(6)59)43(69)54-33(22-39(65)66)47(73)57-18-10-13-35(57)45(71)52-30(15-17-38(63)64)42(68)56-40(26(5)58)46(72)49-23-36(60)51-29(14-16-37(61)62)41(67)53-32(21-28-11-8-7-9-12-28)44(70)55-34(48(74)75)20-25(3)4/h7-9,11-12,24-26,29-35,40,58H,10,13-23H2,1-6H3,(H,49,72)(H,50,59)(H,51,60)(H,52,71)(H,53,67)(H,54,69)(H,55,70)(H,56,68)(H,61,62)(H,63,64)(H,65,66)(H,74,75)/t26-,29+,30+,31+,32+,33+,34+,35+,40+/m1/s1
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n/an/a 43n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21(DE3)pLysS by SPR-based solution com...


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



University of Illinois at Chicago

Curated by ChEMBL


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


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


Article DOI: 10.1016/j.ejmech.2015.08.049
BindingDB Entry DOI: 10.7270/Q25B04BR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
KEAP1/Cullin-3/Microtubule-associated protein tau


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


(Homo sapiens (Human))
BDBM50283796
PNG
(CHEMBL4174405)
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]1CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(C)=O)[C@@H](C)O)C(O)=O
Show InChI InChI=1S/C55H82N12O21/c1-27(2)21-35(62-47(79)32(14-17-40(56)70)59-41(71)25-57-30(6)69)50(82)64-37(24-45(77)78)54(86)67-20-10-13-39(67)52(84)61-34(16-19-44(75)76)49(81)66-46(29(5)68)53(85)58-26-42(72)60-33(15-18-43(73)74)48(80)63-36(23-31-11-8-7-9-12-31)51(83)65-38(55(87)88)22-28(3)4/h7-9,11-12,27-29,32-39,46,68H,10,13-26H2,1-6H3,(H2,56,70)(H,57,69)(H,58,85)(H,59,71)(H,60,72)(H,61,84)(H,62,79)(H,63,80)(H,64,82)(H,65,83)(H,66,81)(H,73,74)(H,75,76)(H,77,78)(H,87,88)/t29-,32+,33+,34+,35+,36+,37+,38+,39+,46+/m1/s1
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n/an/a 63n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of FITC-labeled Nrf2 binding to human Keap1 Kelch domain (322 to 609 residues) expressed in Escherichia coli (DE3) after 30 mins by fluore...


Eur J Med Chem 143: 1578-1589 (2018)


Article DOI: 10.1016/j.ejmech.2017.10.052
BindingDB Entry DOI: 10.7270/Q2PK0JNT
More data for this
Ligand-Target Pair
KEAP1/Cullin-3/Microtubule-associated protein tau


(Homo sapiens (Human))
BDBM50519234
PNG
(CHEMBL4440989)
Show SMILES CCCCC1CCCN1C(=O)[C@@H]1CCC[C@@H](C1)c1cccc(c1)-n1ncc(C(O)=O)c1C1CC1
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/a 63n/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Inhibition of TAMRA-labeled AFFAQLQLDEETGEFL binding to recombinant human KEAP1 Kelch domain (321 to 609 residues) measured after 1 hr by fluorescenc...


J Med Chem 62: 8028-8052 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00723
More data for this
Ligand-Target Pair
KEAP1/Cullin-3/Microtubule-associated protein tau


(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)
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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
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
KEAP1/Cullin-3/Microtubule-associated protein tau


(Homo sapiens (Human))
BDBM50532963
PNG
(CHEMBL4545736)
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(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)cc2)c2ccccc12
Show InChI InChI=1S/C44H51N7O13S3/c1-64-29-15-19-31(20-16-29)67(62,63)51(26-42(57)58)36-22-21-35(32-7-2-3-8-33(32)36)50(25-41(55)56)66(60,61)30-17-13-28(14-18-30)47-40(54)12-6-11-39(53)46-24-23-45-38(52)10-5-4-9-37-43-34(27-65-37)48-44(59)49-43/h2-3,7-8,13-22,34,37,43H,4-6,9-12,23-27H2,1H3,(H,45,52)(H,46,53)(H,47,54)(H,55,56)(H,57,58)(H2,48,49,59)/t34-,37-,43-/m0/s1
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n/an/a 74n/an/an/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
More data for this
Ligand-Target Pair
KEAP1/Cullin-3/Microtubule-associated protein tau


(Homo sapiens (Human))
BDBM50532963
PNG
(CHEMBL4545736)
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(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)cc2)c2ccccc12
Show InChI InChI=1S/C44H51N7O13S3/c1-64-29-15-19-31(20-16-29)67(62,63)51(26-42(57)58)36-22-21-35(32-7-2-3-8-33(32)36)50(25-41(55)56)66(60,61)30-17-13-28(14-18-30)47-40(54)12-6-11-39(53)46-24-23-45-38(52)10-5-4-9-37-43-34(27-65-37)48-44(59)49-43/h2-3,7-8,13-22,34,37,43H,4-6,9-12,23-27H2,1H3,(H,45,52)(H,46,53)(H,47,54)(H,55,56)(H,57,58)(H2,48,49,59)/t34-,37-,43-/m0/s1
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n/an/a 74n/an/an/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
More data for this
Ligand-Target Pair
Nrf2-Keap1 protein


(Homo sapiens (Human))
BDBM415702
PNG
(US10442759, Compound I-14)
Show SMILES COc1ccc(cc1)C(Oc1ccc(N(CC(O)=O)S(=O)(=O)c2c(C)cc(C)cc2C)c2ccccc12)C(O)=O
Show InChI InChI=1S/C30H29NO8S/c1-18-15-19(2)29(20(3)16-18)40(36,37)31(17-27(32)33)25-13-14-26(24-8-6-5-7-23(24)25)39-28(30(34)35)21-9-11-22(38-4)12-10-21/h5-16,28H,17H2,1-4H3,(H,32,33)(H,34,35)
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n/an/a 81n/an/an/an/an/an/a



CHINA PHARMACEUTICAL UNIVERSITY

US Patent


Assay Description
The instrument used in the FP experiment was the SpectraMax Multi-Mode Microplate Reader (Molecular Devices), and the excitation and emission wavelen...


US Patent US10442759 (2019)


BindingDB Entry DOI: 10.7270/Q25D8V7T
More data for this
Ligand-Target Pair
Nrf2-Keap1 protein


(Homo sapiens (Human))
BDBM415703
PNG
(US10442759, Compound I-15)
Show SMILES CCOc1ccc(cc1)C(Oc1ccc(N(CC(O)=O)S(=O)(=O)c2c(C)cc(C)cc2C)c2ccccc12)C(O)=O
Show InChI InChI=1S/C31H31NO8S/c1-5-39-23-12-10-22(11-13-23)29(31(35)36)40-27-15-14-26(24-8-6-7-9-25(24)27)32(18-28(33)34)41(37,38)30-20(3)16-19(2)17-21(30)4/h6-17,29H,5,18H2,1-4H3,(H,33,34)(H,35,36)
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n/an/a 84n/an/an/an/an/an/a



CHINA PHARMACEUTICAL UNIVERSITY

US Patent


Assay Description
The instrument used in the FP experiment was the SpectraMax Multi-Mode Microplate Reader (Molecular Devices), and the excitation and emission wavelen...


US Patent US10442759 (2019)


BindingDB Entry DOI: 10.7270/Q25D8V7T
More data for this
Ligand-Target Pair
Nrf2-Keap1 protein


(Homo sapiens (Human))
BDBM415704
PNG
(US10442759, Compound I-16)
Show SMILES CC(=O)Nc1ccc(cc1)C(Oc1ccc(N(CC(O)=O)S(=O)(=O)c2c(C)cc(C)cc2C)c2ccccc12)C(O)=O
Show InChI InChI=1S/C31H30N2O8S/c1-18-15-19(2)30(20(3)16-18)42(39,40)33(17-28(35)36)26-13-14-27(25-8-6-5-7-24(25)26)41-29(31(37)38)22-9-11-23(12-10-22)32-21(4)34/h5-16,29H,17H2,1-4H3,(H,32,34)(H,35,36)(H,37,38)
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n/an/a 90n/an/an/an/an/an/a



CHINA PHARMACEUTICAL UNIVERSITY

US Patent


Assay Description
The instrument used in the FP experiment was the SpectraMax Multi-Mode Microplate Reader (Molecular Devices), and the excitation and emission wavelen...


US Patent US10442759 (2019)


BindingDB Entry DOI: 10.7270/Q25D8V7T
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
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 (Human))
BDBM50120422
PNG
(CHEMBL3617852)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc(N(CC(O)=O)S(=O)(=O)c2ccc(OC)cc2)c2ccccc12
Show InChI InChI=1S/C26H24N2O8S2/c1-35-18-7-11-20(12-8-18)37(31,32)27-24-15-16-25(23-6-4-3-5-22(23)24)28(17-26(29)30)38(33,34)21-13-9-19(36-2)10-14-21/h3-16,27H,17H2,1-2H3,(H,29,30)
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n/an/a 110n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


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


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


Article DOI: 10.1016/j.ejmech.2015.08.049
BindingDB Entry DOI: 10.7270/Q25B04BR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50200462
PNG
(CHEMBL3928693)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(O)=O
Show InChI InChI=1S/C33H51N7O16/c1-15(2)12-21(33(55)56)38-28(50)18(7-9-24(44)45)36-23(43)14-34-31(53)27(16(3)41)39-29(51)19(8-10-25(46)47)37-30(52)22-6-5-11-40(22)32(54)20(13-26(48)49)35-17(4)42/h15-16,18-22,27,41H,5-14H2,1-4H3,(H,34,53)(H,35,42)(H,36,43)(H,37,52)(H,38,50)(H,39,51)(H,44,45)(H,46,47)(H,48,49)(H,55,56)/t16-,18+,19+,20+,21+,22+,27+/m1/s1
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n/an/a 115n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His6-tagged Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli interaction with Nrf2 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
KEAP1/Cullin-3/Microtubule-associated protein tau


(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)
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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
More data for this
Ligand-Target Pair
Nrf2-Keap1 protein


(Homo sapiens (Human))
BDBM415707
PNG
(US10442759, Compound I-19)
Show SMILES COc1ccc(cc1)C(Oc1ccc(N(Cc2nn[nH]n2)S(=O)(=O)c2c(C)cc(C)cc2C)c2ccccc12)C(O)=O
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n/an/a 140n/an/an/an/an/an/a



CHINA PHARMACEUTICAL UNIVERSITY

US Patent


Assay Description
The instrument used in the FP experiment was the SpectraMax Multi-Mode Microplate Reader (Molecular Devices), and the excitation and emission wavelen...


US Patent US10442759 (2019)


BindingDB Entry DOI: 10.7270/Q25D8V7T
More data for this
Ligand-Target Pair
KEAP1/Cullin-3/Microtubule-associated protein tau


(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
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/a 140n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of FITC-LDEETGEFL-NH2 from human KEAP1 Kelch domain (322 to 609 residues) measured after 30 mins by fluorescence polarization assay


J Med Chem 62: 6796-6813 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00818
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
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/a 140n/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Inhibition of human Keap1 kelch domain binding to Nrf2-ETGE peptide preincubated for 15 mins followed by peptide addition measured after 30 mins by f...


J Med Chem 61: 8088-8103 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00358
BindingDB Entry DOI: 10.7270/Q2CJ8H17
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
KEAP1/Cullin-3/Microtubule-associated protein tau


(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
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/a 140n/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Inhibition of Alexa633-AFFAQLQLDEETGEFL binding to recombinant human KEAP1 Kelch domain (321 to 609 residues) preincubated for 15 mins followed by Al...


J Med Chem 62: 8028-8052 (2019)


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


(Homo sapiens (Human))
BDBM50262959
PNG
(CHEMBL4083845)
Show SMILES CCOc1ccc(cc1)S(=O)(=O)Nc1cc2c(C(=O)NN)c(C)n(c2c2ccccc12)S(=O)(=O)c1ccc(OCC)cc1
Show InChI InChI=1S/C30H30N4O7S2/c1-4-40-20-10-14-22(15-11-20)42(36,37)33-27-18-26-28(30(35)32-31)19(3)34(29(26)25-9-7-6-8-24(25)27)43(38,39)23-16-12-21(13-17-23)41-5-2/h6-18,33H,4-5,31H2,1-3H3,(H,32,35)
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n/an/a 160n/an/an/an/an/an/a



Keio University

Curated by ChEMBL


Assay Description
Binding affinity to His-tagged Keap1 DC domain (321 to 609 residues) (unknown origin) expressed in Escherichia coli assessed as reduction in protein ...


Bioorg Med Chem Lett 27: 5006-5009 (2017)


Article DOI: 10.1016/j.bmcl.2017.10.008
BindingDB Entry DOI: 10.7270/Q2T15634
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50262960
PNG
(CHEMBL4099355)
Show SMILES COc1ccc(NNC(=O)c2c(C)n(c3c2cc(NS(=O)(=O)c2ccc(OC)cc2)c2ccccc32)S(=O)(=O)c2ccc(OC)cc2)cc1
Show InChI InChI=1S/C35H32N4O8S2/c1-22-33(35(40)37-36-23-9-11-24(45-2)12-10-23)31-21-32(38-48(41,42)27-17-13-25(46-3)14-18-27)29-7-5-6-8-30(29)34(31)39(22)49(43,44)28-19-15-26(47-4)16-20-28/h5-21,36,38H,1-4H3,(H,37,40)
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n/an/a 170n/an/an/an/an/an/a



Keio University

Curated by ChEMBL


Assay Description
Binding affinity to His-tagged Keap1 DC domain (321 to 609 residues) (unknown origin) expressed in Escherichia coli assessed as reduction in protein ...


Bioorg Med Chem Lett 27: 5006-5009 (2017)


Article DOI: 10.1016/j.bmcl.2017.10.008
BindingDB Entry DOI: 10.7270/Q2T15634
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50262957
PNG
(CHEMBL4091619)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1cc2c(C(=O)NNc3ccccc3)c(C)n(c2c2ccccc12)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C34H30N4O7S2/c1-22-32(34(39)36-35-23-9-5-4-6-10-23)30-21-31(37-46(40,41)26-17-13-24(44-2)14-18-26)28-11-7-8-12-29(28)33(30)38(22)47(42,43)27-19-15-25(45-3)16-20-27/h4-21,35,37H,1-3H3,(H,36,39)
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n/an/a 180n/an/an/an/an/an/a



Keio University

Curated by ChEMBL


Assay Description
Binding affinity to His-tagged Keap1 DC domain (321 to 609 residues) (unknown origin) expressed in Escherichia coli assessed as reduction in protein ...


Bioorg Med Chem Lett 27: 5006-5009 (2017)


Article DOI: 10.1016/j.bmcl.2017.10.008
BindingDB Entry DOI: 10.7270/Q2T15634
More data for this
Ligand-Target Pair
KEAP1/Cullin-3/Microtubule-associated protein tau


(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)
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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
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
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/a 194n/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 interaction with Nrf2 assessed ...


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



Keio University

Curated by ChEMBL


Assay Description
Binding affinity to His-tagged Keap1 DC domain (321 to 609 residues) (unknown origin) expressed in Escherichia coli assessed as reduction in protein ...


Bioorg Med Chem Lett 27: 5006-5009 (2017)


Article DOI: 10.1016/j.bmcl.2017.10.008
BindingDB Entry DOI: 10.7270/Q2T15634
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
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 (Human))
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 (Human))
BDBM50006932
PNG
(CHEMBL3237245)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(O)=O)c1ccc(N(CC(O)=O)S(=O)(=O)c2ccc(OC)cc2)c2ccccc12
Show InChI InChI=1S/C28H26N2O10S2/c1-39-19-7-11-21(12-8-19)41(35,36)29(17-27(31)32)25-15-16-26(24-6-4-3-5-23(24)25)30(18-28(33)34)42(37,38)22-13-9-20(40-2)10-14-22/h3-16H,17-18H2,1-2H3,(H,31,32)(H,33,34)
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n/an/a 230n/an/an/an/an/an/a



Keio University

Curated by ChEMBL


Assay Description
Binding affinity to His-tagged Keap1 DC domain (321 to 609 residues) (unknown origin) expressed in Escherichia coli assessed as reduction in protein ...


Bioorg Med Chem Lett 27: 5006-5009 (2017)


Article DOI: 10.1016/j.bmcl.2017.10.008
BindingDB Entry DOI: 10.7270/Q2T15634
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50200473
PNG
(CHEMBL3908796)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C36H49N7O16/c1-18(44)30(34(56)37-17-26(46)39-21(10-12-27(47)48)31(53)41-24(36(58)59)15-20-7-4-3-5-8-20)42-32(54)22(11-13-28(49)50)40-33(55)25-9-6-14-43(25)35(57)23(16-29(51)52)38-19(2)45/h3-5,7-8,18,21-25,30,44H,6,9-17H2,1-2H3,(H,37,56)(H,38,45)(H,39,46)(H,40,55)(H,41,53)(H,42,54)(H,47,48)(H,49,50)(H,51,52)(H,58,59)/t18-,21+,22+,23+,24+,25+,30+/m1/s1
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n/an/a 248n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His6-tagged Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli interaction with Nrf2 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
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50262958
PNG
(CHEMBL4070735)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1cc2c(C(=O)NNc3ccc(cc3)[N+]([O-])=O)c(C)n(c2c2ccccc12)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C34H29N5O9S2/c1-21-32(34(40)36-35-22-8-10-23(11-9-22)39(41)42)30-20-31(37-49(43,44)26-16-12-24(47-2)13-17-26)28-6-4-5-7-29(28)33(30)38(21)50(45,46)27-18-14-25(48-3)15-19-27/h4-20,35,37H,1-3H3,(H,36,40)
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n/an/a 260n/an/an/an/an/an/a



Keio University

Curated by ChEMBL


Assay Description
Binding affinity to His-tagged Keap1 DC domain (321 to 609 residues) (unknown origin) expressed in Escherichia coli assessed as reduction in protein ...


Bioorg Med Chem Lett 27: 5006-5009 (2017)


Article DOI: 10.1016/j.bmcl.2017.10.008
BindingDB Entry DOI: 10.7270/Q2T15634
More data for this
Ligand-Target Pair
KEAP1/Cullin-3/Microtubule-associated protein tau


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


(Homo sapiens (Human))
BDBM50180851
PNG
(CHEMBL3818085 | US10144731, Example 54)
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 (Human))
BDBM50262956
PNG
(CHEMBL4062108)
Show SMILES CNNC(=O)c1c(C)n(c2c1cc(NS(=O)(=O)c1ccc(OC)cc1)c1ccccc21)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C29H28N4O7S2/c1-18-27(29(34)31-30-2)25-17-26(32-41(35,36)21-13-9-19(39-3)10-14-21)23-7-5-6-8-24(23)28(25)33(18)42(37,38)22-15-11-20(40-4)12-16-22/h5-17,30,32H,1-4H3,(H,31,34)
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n/an/a 290n/an/an/an/an/an/a



Keio University

Curated by ChEMBL


Assay Description
Binding affinity to His-tagged Keap1 DC domain (321 to 609 residues) (unknown origin) expressed in Escherichia coli assessed as reduction in protein ...


Bioorg Med Chem Lett 27: 5006-5009 (2017)


Article DOI: 10.1016/j.bmcl.2017.10.008
BindingDB Entry DOI: 10.7270/Q2T15634
More data for this
Ligand-Target Pair
KEAP1/Cullin-3/Microtubule-associated protein tau


(Homo sapiens (Human))
BDBM50516731
PNG
(CHEMBL4440603)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(O)=O)c1ccc(N[C@@H](Cc2ccccc2)C(O)=O)c2ccccc12
Show InChI InChI=1S/C28H26N2O7S/c1-37-20-11-13-21(14-12-20)38(35,36)30(18-27(31)32)26-16-15-24(22-9-5-6-10-23(22)26)29-25(28(33)34)17-19-7-3-2-4-8-19/h2-16,25,29H,17-18H2,1H3,(H,31,32)(H,33,34)/t25-/m0/s1
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China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of FITC-LDEETGEFL-NH2 from human KEAP1 Kelch domain (322 to 609 residues) measured after 30 mins by fluorescence polarization assay


J Med Chem 62: 6796-6813 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00818
More data for this
Ligand-Target Pair
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