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Compile Data Set for Download or QSAR

Found 42 hits of ic50 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))
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=1/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+/s2
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PubMed
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)

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)

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/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
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=1/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+/s2
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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))
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)

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=1/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+/s2
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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)
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)

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=1/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-/s2
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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=1/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+/s2
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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
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=1/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-/s2
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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)

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)

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)

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)

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=1/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+/s2
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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))
BDBM50190589
PNG
(CHEMBL3827630)
Show SMILES Cc1c(sc2ccc(Cl)cc12)S(=O)(=O)Nc1ccc(N2CC[C@H](C2)C(O)=O)c2ccccc12
Show InChI InChI=1/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-/s2
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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))
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)

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=1/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)

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=1/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+/s2
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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)

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=1/C24H23ClN4O4S/c1-28(34(32,33)19-6-4-3-5-7-19)15-18-12-16(8-10-21(18)25)20(14-24(30)31)17-9-11-23-22(13-17)26-27-29(23)2/h3-13,20H,14-15H2,1-2H3,(H,30,31)/t20-/s2
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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)

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


(Homo sapiens (Human))
BDBM50190586
PNG
(CHEMBL3827061)
Show SMILES Cc1nc(sc1S(=O)(=O)Nc1ccc(N2CC[C@H](C2)C(O)=O)c2ccccc12)-c1ccccc1
Show InChI InChI=1/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-/s2
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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))
BDBM50130557
PNG
(CHEMBL3632882)
Show SMILES CCOC(=O)CN(c1ccc(NS(=O)(=O)c2ccc(OC)cc2)c2ccccc12)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C28H28N2O8S2/c1-4-38-28(31)19-30(40(34,35)23-15-11-21(37-3)12-16-23)27-18-17-26(24-7-5-6-8-25(24)27)29-39(32,33)22-13-9-20(36-2)10-14-22/h5-18,29H,4,19H2,1-3H3
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n/an/a 400n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


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


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


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


(Homo sapiens (Human))
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=1/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-/s2
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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 (Human))
BDBM50200471
PNG
(CHEMBL3970907)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=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=1/C34H47N7O16/c1-16(36-32(54)22(14-27(49)50)37-18(3)43)29(51)39-21(10-12-26(47)48)31(53)41-28(17(2)42)33(55)35-15-24(44)38-20(9-11-25(45)46)30(52)40-23(34(56)57)13-19-7-5-4-6-8-19/h4-8,16-17,20-23,28,42H,9-15H2,1-3H3,(H,35,55)(H,36,54)(H,37,43)(H,38,44)(H,39,51)(H,40,52)(H,41,53)(H,45,46)(H,47,48)(H,49,50)(H,56,57)/t16-,17+,20-,21-,22-,23-,28-/s2
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n/an/a 730n/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))
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=1/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-/s2
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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 (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/a 1.60E+3n/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)

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/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)
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
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
KEAP1/Cullin-3/Microtubule-associated protein tau


(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/a 2.70E+3n/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)

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


(Homo sapiens (Human))
BDBM50180852
PNG
(CHEMBL3819169 | US10144731, Example 136)
Show SMILES CN(Cc1cc(ccc1Cl)C(CC(O)=O)c1ccc2n(C)nnc2c1)S(C)(=O)=O
Show InChI InChI=1/C19H21ClN4O4S/c1-23(29(3,27)28)11-14-8-12(4-6-16(14)20)15(10-19(25)26)13-5-7-18-17(9-13)21-22-24(18)2/h4-9,15H,10-11H2,1-3H3,(H,25,26)
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n/an/a 3.40E+3n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


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


J Med Chem 59: 3991-4006 (2016)


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))
BDBM50200465
PNG
(CHEMBL3975863)
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(N)=O
Show InChI InChI=1/C46H70N10O18/c1-22(2)17-26(47)40(68)54-32(20-37(65)66)45(73)52-28(12-15-35(61)62)42(70)51-29(13-16-36(63)64)43(71)56-38(24(5)57)46(74)49-21-33(58)50-27(11-14-34(59)60)41(69)55-31(19-25-9-7-6-8-10-25)44(72)53-30(39(48)67)18-23(3)4/h6-10,22-24,26-32,38,57H,11-21,47H2,1-5H3,(H2,48,67)(H,49,74)(H,50,58)(H,51,70)(H,52,73)(H,53,72)(H,54,68)(H,55,69)(H,56,71)(H,59,60)(H,61,62)(H,63,64)(H,65,66)/t24-,26+,27+,28+,29+,30+,31+,32+,38+/s2
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n/an/a 3.57E+3n/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))
BDBM50200463
PNG
(CHEMBL3967367)
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(C)=O)[C@@H](C)O)C(O)=O
Show InChI InChI=1/C42H60N8O19/c1-20(2)16-29(42(68)69)49-39(65)27(17-23-8-6-5-7-9-23)48-36(62)24(10-13-31(54)55)45-30(53)19-43-41(67)35(21(3)51)50-38(64)26(12-15-33(58)59)46-37(63)25(11-14-32(56)57)47-40(66)28(18-34(60)61)44-22(4)52/h5-9,20-21,24-29,35,51H,10-19H2,1-4H3,(H,43,67)(H,44,52)(H,45,53)(H,46,63)(H,47,66)(H,48,62)(H,49,65)(H,50,64)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,68,69)/t21-,24+,25+,26+,27+,28+,29+,35+/s2
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n/an/a 5.39E+3n/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))
BDBM50190588
PNG
(CHEMBL3826983)
Show SMILES COc1cc(C)ccc1S(=O)(=O)Nc1ccc(N2CC[C@H](C2)C(O)=O)c2ccccc12
Show InChI InChI=1/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-/s2
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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
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50180853
PNG
(CHEMBL3819386)
Show SMILES Cn1nnc2cc(ccc12)C(CC(O)=O)c1ccc(Cl)cc1
Show InChI InChI=1/C16H14ClN3O2/c1-20-15-7-4-11(8-14(15)18-19-20)13(9-16(21)22)10-2-5-12(17)6-3-10/h2-8,13H,9H2,1H3,(H,21,22)
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n/an/a 6.10E+4n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


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


J Med Chem 59: 3991-4006 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00228
BindingDB Entry DOI: 10.7270/Q25T3NDT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
KEAP1/Cullin-3/Microtubule-associated protein tau


(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/a 1.18E+5n/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)

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


(Homo sapiens (Human))
BDBM50130547
PNG
(CHEMBL3632707)
Show SMILES CCOC(=O)CN(c1ccc(N(CC(=O)OCC)S(=O)(=O)c2ccc(OC)cc2)c2ccccc12)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C32H34N2O10S2/c1-5-43-31(35)21-33(45(37,38)25-15-11-23(41-3)12-16-25)29-19-20-30(28-10-8-7-9-27(28)29)34(22-32(36)44-6-2)46(39,40)26-17-13-24(42-4)14-18-26/h7-20H,5-6,21-22H2,1-4H3
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n/an/a>2.50E+5n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


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


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


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


(Homo sapiens (Human))
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)