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PubMed code 26363505

Compile data set for download or QSAR
Found 9 hits of Enzyme Inhibition Constant Data   
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))		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))		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))		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))		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))		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
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))		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 |r,wU:62.63,45.46,32.33,95.101,19.20,8.8,4.3,wD:54.55,36.37,(-37.03,10.94,;-35.96,10.31,;-34.89,10.92,;-35.97,8.77,;-34.65,7.99,;-34.66,6.45,;-33.33,5.67,;-32.26,6.28,;-33.34,4.13,;-34.68,3.38,;-36.01,4.16,;-35.99,5.7,;-37.32,6.48,;-38.66,5.72,;-38.67,4.18,;-37.35,3.4,;-32.01,3.35,;-30.67,4.11,;-30.66,5.34,;-29.34,3.33,;-29.36,1.79,;-30.7,1.03,;-30.72,-.51,;-29.66,-1.13,;-31.79,-1.11,;-28,4.09,;-26.68,3.31,;-26.69,2.08,;-25.33,4.07,;-24.01,3.28,;-22.67,4.04,;-22.66,5.27,;-21.34,3.26,;-20,4.02,;-18.67,3.24,;-18.68,2.01,;-17.33,4,;-17.32,5.54,;-18.65,6.32,;-18.64,7.86,;-17.57,8.46,;-19.7,8.48,;-16,3.22,;-14.66,3.97,;-14.65,5.2,;-13.34,3.19,;-13.35,1.65,;-14.69,.9,;-14.71,-.64,;-13.65,-1.27,;-15.78,-1.25,;-11.99,3.95,;-10.67,3.17,;-10.68,1.94,;-9.33,3.93,;-9.32,5.47,;-10.64,6.25,;-11.72,5.64,;-10.64,7.48,;-8,3.15,;-6.66,3.9,;-6.65,5.14,;-5.33,3.12,;-5.35,1.58,;-6.69,.83,;-6.7,-.4,;-7.75,1.45,;-3.99,3.88,;-2.66,3.1,;-2.67,2.07,;-1.32,3.86,;-1.31,5.4,;.03,6.16,;1.35,5.38,;1.34,3.84,;0,3.08,;,1.54,;-1.33,.77,;-2.67,1.54,;-4,.77,;-4,-.77,;-5.07,-1.39,;-2.67,-1.54,;-1.33,-.77,;,-1.54,;1.31,-.77,;2.67,-1.54,;4,-.77,;5.07,-1.39,;4,.77,;2.67,1.54,;1.31,.77,;.03,7.7,;-1.3,8.48,;-2.36,9.1,;-21.36,1.72,;-20.3,1.09,;-22.43,1.12,;-33.31,8.76,;-32.25,8.14,;-33.3,9.99,)|
Show InChI InChI=1S/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+/m1/s1
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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...

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))		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 |r,wU:62.63,45.46,32.33,95.101,19.20,8.8,4.3,wD:54.55,36.37,(-37.03,10.94,;-35.96,10.31,;-34.89,10.92,;-35.97,8.77,;-34.65,7.99,;-34.66,6.45,;-33.33,5.67,;-32.26,6.28,;-33.34,4.13,;-34.68,3.38,;-36.01,4.16,;-35.99,5.7,;-37.32,6.48,;-38.66,5.72,;-38.67,4.18,;-37.35,3.4,;-32.01,3.35,;-30.67,4.11,;-30.66,5.34,;-29.34,3.33,;-29.36,1.79,;-30.7,1.03,;-30.72,-.51,;-29.66,-1.13,;-31.79,-1.11,;-28,4.09,;-26.68,3.31,;-26.69,2.08,;-25.33,4.07,;-24.01,3.28,;-22.67,4.04,;-22.66,5.27,;-21.34,3.26,;-20,4.02,;-18.67,3.24,;-18.68,2.01,;-17.33,4,;-17.32,5.54,;-18.65,6.32,;-18.64,7.86,;-17.57,8.46,;-19.7,8.48,;-16,3.22,;-14.66,3.97,;-14.65,5.2,;-13.34,3.19,;-13.35,1.65,;-14.69,.9,;-14.71,-.64,;-13.65,-1.27,;-15.78,-1.25,;-11.99,3.95,;-10.67,3.17,;-10.68,1.94,;-9.33,3.93,;-9.32,5.47,;-10.64,6.25,;-11.72,5.64,;-10.64,7.48,;-8,3.15,;-6.66,3.9,;-6.65,5.14,;-5.33,3.12,;-5.35,1.58,;-6.69,.83,;-6.7,-.4,;-7.75,1.45,;-3.99,3.88,;-2.66,3.1,;-2.67,2.07,;-1.32,3.86,;-1.31,5.4,;.03,6.16,;1.35,5.38,;1.34,3.84,;0,3.08,;,1.54,;-1.33,.77,;-2.67,1.54,;-4,.77,;-4,-.77,;-5.07,-1.39,;-2.67,-1.54,;-1.33,-.77,;,-1.54,;1.31,-.77,;2.67,-1.54,;4,-.77,;5.07,-1.39,;4,.77,;2.67,1.54,;1.31,.77,;.03,7.7,;-1.3,8.48,;-2.36,9.1,;-21.36,1.72,;-20.3,1.09,;-22.43,1.12,;-33.31,8.76,;-32.25,8.14,;-33.3,9.99,)|
Show InChI InChI=1S/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+/m1/s1
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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

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
* indicates data uncertainty>20%