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Compile Data Set for Download or QSAR

Found 17 hits with Last Name = 'ichimura' and Initial = 'y'   
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
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))
BDBM50205342
PNG
(CHEMBL3962296)
Show SMILES CCOc1ccc(cc1)S(=O)(=O)Nc1cc(CCCC(O)=O)c(NS(=O)(=O)c2ccc(OCC)cc2)c2ccccc12
Show InChI InChI=1S/C30H32N2O8S2/c1-3-39-22-12-16-24(17-13-22)41(35,36)31-28-20-21(8-7-11-29(33)34)30(27-10-6-5-9-26(27)28)32-42(37,38)25-18-14-23(15-19-25)40-4-2/h5-6,9-10,12-20,31-32H,3-4,7-8,11H2,1-2H3,(H,33,34)
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n/an/a 150n/an/an/an/an/an/a



Keio University

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-His-tagged Keap1-DC domain (321 to 609 residues) (unknown origin) expressed in Escherichia coli/FAM-labeled Nrf2 (unkno...


Bioorg Med Chem Lett 26: 5956-5959 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.083
BindingDB Entry DOI: 10.7270/Q2PC34CB
More data for this
Ligand-Target Pair
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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Department of Pharmaceutical Sciences, Faculty of Pharmacy, Keio University, 1-5-30 Shibakoen, Minato-ku, Tokyo, Japan.

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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Department of Pharmaceutical Sciences, Faculty of Pharmacy, Keio University, 1-5-30 Shibakoen, Minato-ku, Tokyo, Japan.

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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Department of Pharmaceutical Sciences, Faculty of Pharmacy, Keio University, 1-5-30 Shibakoen, Minato-ku, Tokyo, Japan.

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
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))
BDBM50205336
PNG
(CHEMBL3925906)
Show SMILES CCOc1ccc(cc1)S(=O)(=O)Nc1cc(SCC(O)=O)c(NS(=O)(=O)c2ccc(OCC)cc2)c2ccccc12
Show InChI InChI=1S/C28H28N2O8S3/c1-3-37-19-9-13-21(14-10-19)40(33,34)29-25-17-26(39-18-27(31)32)28(24-8-6-5-7-23(24)25)30-41(35,36)22-15-11-20(12-16-22)38-4-2/h5-17,29-30H,3-4,18H2,1-2H3,(H,31,32)
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Keio University

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-His-tagged Keap1-DC domain (321 to 609 residues) (unknown origin) expressed in Escherichia coli/FAM-labeled Nrf2 (unkno...


Bioorg Med Chem Lett 26: 5956-5959 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.083
BindingDB Entry DOI: 10.7270/Q2PC34CB
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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Department of Pharmaceutical Sciences, Faculty of Pharmacy, Keio University, 1-5-30 Shibakoen, Minato-ku, Tokyo, Japan.

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
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))
BDBM50205341
PNG
(CHEMBL3928944)
Show SMILES CCOc1ccc(cc1)S(=O)(=O)Nc1cc(CCC(O)=O)c(NS(=O)(=O)c2ccc(OCC)cc2)c2ccccc12
Show InChI InChI=1S/C29H30N2O8S2/c1-3-38-21-10-14-23(15-11-21)40(34,35)30-27-19-20(9-18-28(32)33)29(26-8-6-5-7-25(26)27)31-41(36,37)24-16-12-22(13-17-24)39-4-2/h5-8,10-17,19,30-31H,3-4,9,18H2,1-2H3,(H,32,33)
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n/an/a 230n/an/an/an/an/an/a



Keio University

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-His-tagged Keap1-DC domain (321 to 609 residues) (unknown origin) expressed in Escherichia coli/FAM-labeled Nrf2 (unkno...


Bioorg Med Chem Lett 26: 5956-5959 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.083
BindingDB Entry DOI: 10.7270/Q2PC34CB
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 230n/an/an/an/an/an/a



Department of Pharmaceutical Sciences, Faculty of Pharmacy, Keio University, 1-5-30 Shibakoen, Minato-ku, Tokyo, Japan.

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))
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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Department of Pharmaceutical Sciences, Faculty of Pharmacy, Keio University, 1-5-30 Shibakoen, Minato-ku, Tokyo, Japan.

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))
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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Department of Pharmaceutical Sciences, Faculty of Pharmacy, Keio University, 1-5-30 Shibakoen, Minato-ku, Tokyo, Japan.

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
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))
BDBM50205337
PNG
(CHEMBL3906697)
Show SMILES CCOc1ccc(cc1)S(=O)(=O)Nc1cc(CC(O)=O)c(NS(=O)(=O)c2ccc(OCC)cc2)c2ccccc12
Show InChI InChI=1S/C28H28N2O8S2/c1-3-37-20-9-13-22(14-10-20)39(33,34)29-26-17-19(18-27(31)32)28(25-8-6-5-7-24(25)26)30-40(35,36)23-15-11-21(12-16-23)38-4-2/h5-17,29-30H,3-4,18H2,1-2H3,(H,31,32)
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n/an/a 320n/an/an/an/an/an/a



Keio University

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-His-tagged Keap1-DC domain (321 to 609 residues) (unknown origin) expressed in Escherichia coli/FAM-labeled Nrf2 (unkno...


Bioorg Med Chem Lett 26: 5956-5959 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.083
BindingDB Entry DOI: 10.7270/Q2PC34CB
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))
BDBM50205343
PNG
(CHEMBL3953535)
Show SMILES CCOc1ccc(cc1)S(=O)(=O)Nc1cc(SCC(=O)OC)c(NS(=O)(=O)c2ccc(OCC)cc2)c2ccccc12
Show InChI InChI=1S/C29H30N2O8S3/c1-4-38-20-10-14-22(15-11-20)41(33,34)30-26-18-27(40-19-28(32)37-3)29(25-9-7-6-8-24(25)26)31-42(35,36)23-16-12-21(13-17-23)39-5-2/h6-18,30-31H,4-5,19H2,1-3H3
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n/an/a 720n/an/an/an/an/an/a



Keio University

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-His-tagged Keap1-DC domain (321 to 609 residues) (unknown origin) expressed in Escherichia coli/FAM-labeled Nrf2 (unkno...


Bioorg Med Chem Lett 26: 5956-5959 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.083
BindingDB Entry DOI: 10.7270/Q2PC34CB
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 1.60E+3n/an/an/an/an/an/a



Department of Pharmaceutical Sciences, Faculty of Pharmacy, Keio University, 1-5-30 Shibakoen, Minato-ku, Tokyo, Japan.

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
3D
3D Structure (crystal)
Nuclear factor erythroid 2-related factor 2


(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 1.80E+3n/an/an/an/an/an/a



Keio University

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-His-tagged Keap1-DC domain (321 to 609 residues) (unknown origin) expressed in Escherichia coli/FAM-labeled Nrf2 (unkno...


Bioorg Med Chem Lett 26: 5956-5959 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.083
BindingDB Entry DOI: 10.7270/Q2PC34CB
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))
BDBM50205339
PNG
(CHEMBL3939457)
Show SMILES CCOc1ccc(cc1)S(=O)(=O)Nc1ccc(NS(=O)(=O)c2ccc(OCC)cc2)c2ccccc12
Show InChI InChI=1S/C26H26N2O6S2/c1-3-33-19-9-13-21(14-10-19)35(29,30)27-25-17-18-26(24-8-6-5-7-23(24)25)28-36(31,32)22-15-11-20(12-16-22)34-4-2/h5-18,27-28H,3-4H2,1-2H3
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n/an/a 2.80E+3n/an/an/an/an/an/a



Keio University

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-His-tagged Keap1-DC domain (321 to 609 residues) (unknown origin) expressed in Escherichia coli/FAM-labeled Nrf2 (unkno...


Bioorg Med Chem Lett 26: 5956-5959 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.083
BindingDB Entry DOI: 10.7270/Q2PC34CB
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))
BDBM50205340
PNG
(CHEMBL3977467)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1cc(CC(C)=O)c(NS(=O)(=O)c2ccc(OC)cc2)c2ccccc12
Show InChI InChI=1S/C27H26N2O7S2/c1-18(30)16-19-17-26(28-37(31,32)22-12-8-20(35-2)9-13-22)24-6-4-5-7-25(24)27(19)29-38(33,34)23-14-10-21(36-3)11-15-23/h4-15,17,28-29H,16H2,1-3H3
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n/an/a 3.20E+3n/an/an/an/an/an/a



Keio University

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-His-tagged Keap1-DC domain (321 to 609 residues) (unknown origin) expressed in Escherichia coli/FAM-labeled Nrf2 (unkno...


Bioorg Med Chem Lett 26: 5956-5959 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.083
BindingDB Entry DOI: 10.7270/Q2PC34CB
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))
BDBM50205338
PNG
(CHEMBL3948237)
Show SMILES CCOc1ccc(cc1)S(=O)(=O)Nc1cc(CC(C)=O)c(NS(=O)(=O)c2ccc(OCC)cc2)c2ccccc12
Show InChI InChI=1S/C29H30N2O7S2/c1-4-37-22-10-14-24(15-11-22)39(33,34)30-28-19-21(18-20(3)32)29(27-9-7-6-8-26(27)28)31-40(35,36)25-16-12-23(13-17-25)38-5-2/h6-17,19,30-31H,4-5,18H2,1-3H3
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MCE
PC cid
PC sid
PDB
UniChem

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Article
PubMed
n/an/a 6.20E+3n/an/an/an/an/an/a



Keio University

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-His-tagged Keap1-DC domain (321 to 609 residues) (unknown origin) expressed in Escherichia coli/FAM-labeled Nrf2 (unkno...


Bioorg Med Chem Lett 26: 5956-5959 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.083
BindingDB Entry DOI: 10.7270/Q2PC34CB
More data for this
Ligand-Target Pair