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Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with Target = 'Kelch-like ECH-associated protein 1' AND taxid = 9606   
Target
(Institution)
LigandTarget
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)
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...


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


(Homo sapiens)
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...


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


(Homo sapiens)
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...


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


(Homo sapiens)
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...


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


(Homo sapiens)
BDBM50006931
PNG
(CHEMBL2402207)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc(NS(=O)(=O)c2ccc(OC)cc2)c2ccccc12
Show InChI InChI=1S/C24H22N2O6S2/c1-31-17-7-11-19(12-8-17)33(27,28)25-23-15-16-24(22-6-4-3-5-21(22)23)26-34(29,30)20-13-9-18(32-2)10-14-20/h3-16,25-26H,1-2H3
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n/an/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...


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


(Homo sapiens)
BDBM50130541
PNG
(CHEMBL3632699)
Show SMILES COc1cccc(c1)S(=O)(=O)Nc1ccc(NS(=O)(=O)c2cccc(OC)c2)c2ccccc12
Show InChI InChI=1S/C24H22N2O6S2/c1-31-17-7-5-9-19(15-17)33(27,28)25-23-13-14-24(22-12-4-3-11-21(22)23)26-34(29,30)20-10-6-8-18(16-20)32-2/h3-16,25-26H,1-2H3
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n/an/a 2.30E+3n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


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


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


(Homo sapiens)
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...


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


(Homo sapiens)
BDBM50130558
PNG
(CHEMBL3632891)
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)c1cc(ccc1-c1c2ccc(O)cc2oc2cc(=O)ccc12)N=C=S)[C@@H](C)O)C(N)=O
Show InChI InChI=1/C67H79N11O22S/c1-32(2)23-46(59(68)91)74-65(97)48(25-35-9-7-6-8-10-35)76-61(93)43(17-20-53(83)84)71-52(82)30-69-67(99)58(34(5)79)78-63(95)45(19-22-55(87)88)72-62(94)44(18-21-54(85)86)73-66(98)49(29-56(89)90)77-64(96)47(24-33(3)4)75-60(92)42-26-36(70-31-101)11-14-39(42)57-40-15-12-37(80)27-50(40)100-51-28-38(81)13-16-41(51)57/h6-16,26-28,32-34,43-49,58,79-80H,17-25,29-30H2,1-5H3,(H2,68,91)(H,69,99)(H,71,82)(H,72,94)(H,73,98)(H,74,97)(H,75,92)(H,76,93)(H,77,96)(H,78,95)(H,83,84)(H,85,86)(H,87,88)(H,89,90)/t34-,43+,44+,45+,46+,47+,48+,49+,58+/s2
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n/an/an/a 69n/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...


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


(Homo sapiens)
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/an/an/a 395n/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of FITC-LDEETGEFL-NH2 from Keap1 Kelch domain (unknown origin) after 30 mins by fluorescence polarization assay


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


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



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of FITC-LDEETGEFL-NH2 from Keap1 Kelch domain (unknown origin) after 30 mins by fluorescence polarization assay


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


(Homo sapiens)
BDBM50006931
PNG
(CHEMBL2402207)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc(NS(=O)(=O)c2ccc(OC)cc2)c2ccccc12
Show InChI InChI=1S/C24H22N2O6S2/c1-31-17-7-11-19(12-8-17)33(27,28)25-23-15-16-24(22-6-4-3-5-21(22)23)26-34(29,30)20-13-9-18(32-2)10-14-20/h3-16,25-26H,1-2H3
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n/an/an/an/a 1.46E+3n/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of FITC-LDEETGEFL-NH2 from Keap1 Kelch domain (unknown origin) after 30 mins by fluorescence polarization assay


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


(Homo sapiens)
BDBM50006930
PNG
(CHEMBL3237244)
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(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc12)[C@@H](C)O)C(N)=O
Show InChI InChI=1S/C67H81N11O23S/c1-31(2)23-45(57(68)91)74-62(96)47(25-34-9-7-6-8-10-34)75-58(92)42(17-20-52(83)84)71-51(82)30-69-64(98)56(33(5)79)78-60(94)44(19-22-54(87)88)72-59(93)43(18-21-53(85)86)73-63(97)48(29-55(89)90)76-61(95)46(24-32(3)4)77-66(102)70-35-11-14-39-38(26-35)65(99)101-67(39)40-15-12-36(80)27-49(40)100-50-28-37(81)13-16-41(50)67/h6-16,26-28,31-33,42-48,56,79-81H,17-25,29-30H2,1-5H3,(H2,68,91)(H,69,98)(H,71,82)(H,72,93)(H,73,97)(H,74,96)(H,75,92)(H,76,95)(H,78,94)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H2,70,77,102)/t33-,42+,43+,44+,45+,46+,47+,48+,56+/m1/s1
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n/an/an/a 26n/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human Keap1 Kelch domain (321 to 609) expressed in Escherichia coli BL21(DE3)pLysS cells after 30 mins by fluorescenc...


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


(Homo sapiens)
BDBM50006932
PNG
(CHEMBL3237245)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(O)=O)c1ccc(N(CC(O)=O)S(=O)(=O)c2ccc(OC)cc2)c2ccccc12
Show InChI InChI=1S/C28H26N2O10S2/c1-39-19-7-11-21(12-8-19)41(35,36)29(17-27(31)32)25-15-16-26(24-6-4-3-5-23(24)25)30(18-28(33)34)42(37,38)22-13-9-20(40-2)10-14-22/h3-16H,17-18H2,1-2H3,(H,31,32)(H,33,34)
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n/an/an/a 3.60n/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Keap1 DC domain (unknown origin) by biolayer interferometry assay


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


(Homo sapiens)
BDBM50130558
PNG
(CHEMBL3632891)
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)c1cc(ccc1-c1c2ccc(O)cc2oc2cc(=O)ccc12)N=C=S)[C@@H](C)O)C(N)=O
Show InChI InChI=1/C67H79N11O22S/c1-32(2)23-46(59(68)91)74-65(97)48(25-35-9-7-6-8-10-35)76-61(93)43(17-20-53(83)84)71-52(82)30-69-67(99)58(34(5)79)78-63(95)45(19-22-55(87)88)72-62(94)44(18-21-54(85)86)73-66(98)49(29-56(89)90)77-64(96)47(24-33(3)4)75-60(92)42-26-36(70-31-101)11-14-39(42)57-40-15-12-37(80)27-50(40)100-51-28-38(81)13-16-41(51)57/h6-16,26-28,32-34,43-49,58,79-80H,17-25,29-30H2,1-5H3,(H2,68,91)(H,69,99)(H,71,82)(H,72,94)(H,73,98)(H,74,97)(H,75,92)(H,76,93)(H,77,96)(H,78,95)(H,83,84)(H,85,86)(H,87,88)(H,89,90)/t34-,43+,44+,45+,46+,47+,48+,49+,58+/s2
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n/an/an/a 25n/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity to the Keap1 (unknown origin) by surface plasmon resonance assay


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


(Homo sapiens)
BDBM50006930
PNG
(CHEMBL3237244)
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(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc12)[C@@H](C)O)C(N)=O
Show InChI InChI=1S/C67H81N11O23S/c1-31(2)23-45(57(68)91)74-62(96)47(25-34-9-7-6-8-10-34)75-58(92)42(17-20-52(83)84)71-51(82)30-69-64(98)56(33(5)79)78-60(94)44(19-22-54(87)88)72-59(93)43(18-21-53(85)86)73-63(97)48(29-55(89)90)76-61(95)46(24-32(3)4)77-66(102)70-35-11-14-39-38(26-35)65(99)101-67(39)40-15-12-36(80)27-49(40)100-50-28-37(81)13-16-41(50)67/h6-16,26-28,31-33,42-48,56,79-81H,17-25,29-30H2,1-5H3,(H2,68,91)(H,69,98)(H,71,82)(H,72,93)(H,73,97)(H,74,96)(H,75,92)(H,76,95)(H,78,94)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H2,70,77,102)/t33-,42+,43+,44+,45+,46+,47+,48+,56+/m1/s1
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n/an/an/a 16n/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Keap1 DC domain (unknown origin) by biolayer interferometry assay


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


(Homo sapiens)
BDBM50006931
PNG
(CHEMBL2402207)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc(NS(=O)(=O)c2ccc(OC)cc2)c2ccccc12
Show InChI InChI=1S/C24H22N2O6S2/c1-31-17-7-11-19(12-8-17)33(27,28)25-23-15-16-24(22-6-4-3-5-21(22)23)26-34(29,30)20-13-9-18(32-2)10-14-20/h3-16,25-26H,1-2H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
PDB
Article
PubMed
n/an/an/a 1.69E+3n/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Keap1 DC domain (unknown origin) by biolayer interferometry assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)