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Compile Data Set for Download or QSAR

Found 22 hits of ki 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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1n/an/an/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)
KEAP1/Cullin-3/Microtubule-associated protein tau


(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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2.10n/an/an/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
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50462206
PNG
(CHEMBL4248736)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CSc2c(F)c(F)c(SC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC1=O)C(N)=O)c(F)c2F)NC(C)=O
Show InChI InChI=1S/C39H49F4N9O16S2/c1-14(53)30-38(67)45-11-22(55)47-16(5-7-23(56)57)34(63)50-19(33(44)62)12-69-31-26(40)28(42)32(29(43)27(31)41)70-13-20(46-15(2)54)36(65)49-18(10-25(60)61)39(68)52-9-3-4-21(52)37(66)48-17(35(64)51-30)6-8-24(58)59/h14,16-21,30,53H,3-13H2,1-2H3,(H2,44,62)(H,45,67)(H,46,54)(H,47,55)(H,48,66)(H,49,65)(H,50,63)(H,51,64)(H,56,57)(H,58,59)(H,60,61)/t14-,16+,17+,18+,19+,20+,21+,30+/m1/s1
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6.10n/an/an/an/an/an/an/an/a



University of East Anglia

Curated by ChEMBL


Assay Description
Displacement of F-14 from Keap1 Kelch domain (unknown origin) expressed in Escherichia coli BL21 (DE3) after 15 mins by fluorescence polarization ass...


Bioorg Med Chem Lett 28: 2728-2731 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.003
BindingDB Entry DOI: 10.7270/Q2QC065N
More data for this
Ligand-Target Pair
KEAP1/Cullin-3/Microtubule-associated protein tau


(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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6.10n/an/an/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
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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13n/an/an/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
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50462209
PNG
(CHEMBL4247618)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CSSC[C@H](NC(=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](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC1=O)[C@@H](C)O)C(N)=O)NC(C)=O
Show InChI InChI=1S/C48H69N11O20S2/c1-22(2)16-29-44(75)57-31(18-38(69)70)46(77)54-27(11-14-36(65)66)42(73)53-28(12-15-37(67)68)43(74)59-39(23(3)60)48(79)50-19-34(62)52-26(10-13-35(63)64)41(72)56-30(17-25-8-6-5-7-9-25)45(76)58-32(40(49)71)20-80-81-21-33(47(78)55-29)51-24(4)61/h5-9,22-23,26-33,39,60H,10-21H2,1-4H3,(H2,49,71)(H,50,79)(H,51,61)(H,52,62)(H,53,73)(H,54,77)(H,55,78)(H,56,72)(H,57,75)(H,58,76)(H,59,74)(H,63,64)(H,65,66)(H,67,68)(H,69,70)/t23-,26+,27+,28+,29+,30+,31+,32+,33+,39+/m1/s1
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48n/an/an/an/an/an/an/an/a



University of East Anglia

Curated by ChEMBL


Assay Description
Displacement of F-14 from Keap1 Kelch domain (unknown origin) expressed in Escherichia coli BL21 (DE3) after 15 mins by fluorescence polarization ass...


Bioorg Med Chem Lett 28: 2728-2731 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.003
BindingDB Entry DOI: 10.7270/Q2QC065N
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50462212
PNG
(CHEMBL4239409)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC1=O)C(O)=O)NC(C)=O
Show InChI InChI=1S/C33H48N8O19S2/c1-13(42)26-32(58)34-10-21(44)36-15(3-6-22(45)46)27(53)40-20(33(59)60)12-62-61-11-19(35-14(2)43)31(57)39-18(9-25(51)52)30(56)38-16(4-7-23(47)48)28(54)37-17(29(55)41-26)5-8-24(49)50/h13,15-20,26,42H,3-12H2,1-2H3,(H,34,58)(H,35,43)(H,36,44)(H,37,54)(H,38,56)(H,39,57)(H,40,53)(H,41,55)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,59,60)/t13-,15+,16+,17+,18+,19+,20+,26+/m1/s1
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48n/an/an/an/an/an/an/an/a



University of East Anglia

Curated by ChEMBL


Assay Description
Displacement of F-14 from Keap1 Kelch domain (unknown origin) expressed in Escherichia coli BL21 (DE3) after 15 mins by fluorescence polarization ass...


Bioorg Med Chem Lett 28: 2728-2731 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.003
BindingDB Entry DOI: 10.7270/Q2QC065N
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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48n/an/an/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)
KEAP1/Cullin-3/Microtubule-associated protein tau


(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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50n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Inhibition of recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3)pLysS cells by fluorescence polariza...


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))
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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51n/an/an/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
KEAP1/Cullin-3/Microtubule-associated protein tau


(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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53n/an/an/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))
BDBM50462207
PNG
(CHEMBL4238711)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CSc2c(F)c(F)c(SC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(O)=O)NC1=O)[C@@H](C)O)C(N)=O)c(F)c2F)NC(C)=O
Show InChI InChI=1S/C54H69F4N11O18S2/c1-23(2)17-29-49(82)66-31(19-38(77)78)54(87)69-16-8-11-34(69)52(85)63-28(13-15-37(75)76)48(81)68-43(24(3)70)53(86)60-20-35(72)62-27(12-14-36(73)74)47(80)65-30(18-26-9-6-5-7-10-26)50(83)67-32(46(59)79)21-88-44-39(55)41(57)45(42(58)40(44)56)89-22-33(51(84)64-29)61-25(4)71/h5-7,9-10,23-24,27-34,43,70H,8,11-22H2,1-4H3,(H2,59,79)(H,60,86)(H,61,71)(H,62,72)(H,63,85)(H,64,84)(H,65,80)(H,66,82)(H,67,83)(H,68,81)(H,73,74)(H,75,76)(H,77,78)/t24-,27+,28+,29+,30+,31+,32+,33+,34+,43+/m1/s1
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62n/an/an/an/an/an/an/an/a



University of East Anglia

Curated by ChEMBL


Assay Description
Displacement of F-14 from Keap1 Kelch domain (unknown origin) expressed in Escherichia coli BL21 (DE3) after 15 mins by fluorescence polarization ass...


Bioorg Med Chem Lett 28: 2728-2731 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.003
BindingDB Entry DOI: 10.7270/Q2QC065N
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50462211
PNG
(CHEMBL4250785)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC1=O)C(N)=O)NC(C)=O
Show InChI InChI=1S/C33H49N9O18S2/c1-13(43)26-33(60)35-10-21(45)37-15(3-6-22(46)47)28(55)41-19(27(34)54)11-61-62-12-20(36-14(2)44)32(59)40-18(9-25(52)53)31(58)39-16(4-7-23(48)49)29(56)38-17(30(57)42-26)5-8-24(50)51/h13,15-20,26,43H,3-12H2,1-2H3,(H2,34,54)(H,35,60)(H,36,44)(H,37,45)(H,38,56)(H,39,58)(H,40,59)(H,41,55)(H,42,57)(H,46,47)(H,48,49)(H,50,51)(H,52,53)/t13-,15+,16+,17+,18+,19+,20+,26+/m1/s1
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95n/an/an/an/an/an/an/an/a



University of East Anglia

Curated by ChEMBL


Assay Description
Displacement of F-14 from Keap1 Kelch domain (unknown origin) expressed in Escherichia coli BL21 (DE3) after 15 mins by fluorescence polarization ass...


Bioorg Med Chem Lett 28: 2728-2731 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.003
BindingDB Entry DOI: 10.7270/Q2QC065N
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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250n/an/an/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))
BDBM50462208
PNG
(CHEMBL4243641)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC1=O)C(N)=O
Show InChI InChI=1S/C31H47N9O17S2/c1-12(41)24-31(57)34-9-19(42)35-14(2-5-20(43)44)27(53)39-18(25(33)51)11-59-58-10-13(32)26(52)38-17(8-23(49)50)30(56)37-15(3-6-21(45)46)28(54)36-16(29(55)40-24)4-7-22(47)48/h12-18,24,41H,2-11,32H2,1H3,(H2,33,51)(H,34,57)(H,35,42)(H,36,54)(H,37,56)(H,38,52)(H,39,53)(H,40,55)(H,43,44)(H,45,46)(H,47,48)(H,49,50)/t12-,13+,14+,15+,16+,17+,18+,24+/m1/s1
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275n/an/an/an/an/an/an/an/a



University of East Anglia

Curated by ChEMBL


Assay Description
Displacement of F-14 from Keap1 Kelch domain (unknown origin) expressed in Escherichia coli BL21 (DE3) after 15 mins by fluorescence polarization ass...


Bioorg Med Chem Lett 28: 2728-2731 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.003
BindingDB Entry DOI: 10.7270/Q2QC065N
More data for this
Ligand-Target Pair
KEAP1/Cullin-3/Microtubule-associated protein tau


(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
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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540n/an/an/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
KEAP1/Cullin-3/Microtubule-associated protein tau


(Homo sapiens (Human))
BDBM50109398
PNG
(CHEMBL2381968)
Show SMILES OC(=O)[C@H]1CCCC[C@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O
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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560n/an/an/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)
KEAP1/Cullin-3/Microtubule-associated protein tau


(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
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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800n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Inhibition of recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3)pLysS cells by fluorescence polariza...


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))
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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2.80E+3n/an/an/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)
KEAP1/Cullin-3/Microtubule-associated protein tau


(Homo sapiens (Human))
BDBM50076479
PNG
(CHEMBL3235901)
Show SMILES CC(C)c1ccc(cc1)S(=O)(=O)Nc1cc(Sc2nc[nH]n2)c(O)c2ccccc12
Show InChI InChI=1S/C21H20N4O3S2/c1-13(2)14-7-9-15(10-8-14)30(27,28)25-18-11-19(29-21-22-12-23-24-21)20(26)17-6-4-3-5-16(17)18/h3-13,25-26H,1-2H3,(H,22,23,24)
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7.10E+4n/an/an/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
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50462210
PNG
(CHEMBL4238271)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CSSC[C@H](NC(=O)CNC1=O)C(N)=O)NC(C)=O
Show InChI InChI=1S/C24H37N7O12S2/c1-10(32)19-24(43)26-7-16(34)28-14(20(25)39)8-44-45-9-15(27-11(2)33)23(42)30-12(3-5-17(35)36)21(40)29-13(22(41)31-19)4-6-18(37)38/h10,12-15,19,32H,3-9H2,1-2H3,(H2,25,39)(H,26,43)(H,27,33)(H,28,34)(H,29,40)(H,30,42)(H,31,41)(H,35,36)(H,37,38)/t10-,12+,13+,14+,15+,19+/m1/s1
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1.52E+5n/an/an/an/an/an/an/an/a



University of East Anglia

Curated by ChEMBL


Assay Description
Displacement of F-14 from Keap1 Kelch domain (unknown origin) expressed in Escherichia coli BL21 (DE3) after 15 mins by fluorescence polarization ass...


Bioorg Med Chem Lett 28: 2728-2731 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.003
BindingDB Entry DOI: 10.7270/Q2QC065N
More data for this
Ligand-Target Pair
KEAP1/Cullin-3/Microtubule-associated protein tau


(Homo sapiens (Human))
BDBM50497007
PNG
(CHEMBL3235898)
Show SMILES OC(=O)c1ccc(cc1Cl)-c1ccc(\C=C2\C(=O)NN(C2=O)c2cccc(Cl)c2)o1
Show InChI InChI=1S/C21H12Cl2N2O5/c22-12-2-1-3-13(9-12)25-20(27)16(19(26)24-25)10-14-5-7-18(30-14)11-4-6-15(21(28)29)17(23)8-11/h1-10H,(H,24,26)(H,28,29)/b16-10-
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2.80E+5n/an/an/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