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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 436.9
BDBM50180852
Wt: 492.5
BDBM304819
Wt: 484.5
BDBM304823
Wt: 458.5
BDBM304851
Wt: 483.5
BDBM304855
Wt: 461.5
BDBM304857
Wt: 459.5
BDBM304866
Wt: 447.5
BDBM304890
Wt: 485.6
BDBM304891
Wt: 483.5
BDBM304930
Wt: 465.5
BDBM304931
Wt: 479.5
BDBM304932
Wt: 483.5
BDBM304933
Wt: 488.5
BDBM304973
Wt: 484.6
BDBM304792
Displayed 1 to 15 (of 256 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 30 hits in this display   
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
Keap1 (321-609)


(Homo sapiens (Human))
BDBM304973
PNG
(3-(3-((4,4-dioxido-1,4,5-oxathiazepan-5-yl)methyl)...)
Show SMILES COc1cc(cc2nnn(C)c12)C(CC(O)=O)c1ccc(C)c(CN2CCOCCS2(=O)=O)c1
Show InChI InChI=1S/C23H28N4O6S/c1-15-4-5-16(10-18(15)14-27-6-7-33-8-9-34(27,30)31)19(13-22(28)29)17-11-20-23(21(12-17)32-3)26(2)25-24-20/h4-5,10-12,19H,6-9,13-14H2,1-3H3,(H,28,29)
PDB

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n/an/a 55n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
100 nL of 100 compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...


US Patent US10144731 (2018)

More data for this
Ligand-Target Pair
Keap1 (321-609)


(Homo sapiens (Human))
BDBM304819
PNG
(2-Methyl-3-(1-methyl-1H-benzo[d][1,2,3]triazol-5-y...)
Show SMILES CC(C(c1ccc(C)c(CN(C)S(=O)(=O)c2ccccc2)c1)c1ccc2n(C)nnc2c1)C(O)=O
Show InChI InChI=1S/C26H28N4O4S/c1-17-10-11-19(14-21(17)16-29(3)35(33,34)22-8-6-5-7-9-22)25(18(2)26(31)32)20-12-13-24-23(15-20)27-28-30(24)4/h5-15,18,25H,16H2,1-4H3,(H,31,32)
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n/an/a 55n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
100 nL of 100 compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...


US Patent US10144731 (2018)

More data for this
Ligand-Target Pair
Keap1 (321-609)


(Homo sapiens (Human))
BDBM304823
PNG
(3-(4-Methyl-3-(((R)-4-methyl-1,1-dioxido-3,4-dihyd...)
Show SMILES C[C@@H]1CN(Cc2cc(ccc2C)C(CCc2c[nH]nn2)CC(O)=O)S(=O)(=O)c2ccccc2O1
Show InChI InChI=1S/C24H28N4O5S/c1-16-7-8-18(19(12-24(29)30)9-10-21-13-25-27-26-21)11-20(16)15-28-14-17(2)33-22-5-3-4-6-23(22)34(28,31)32/h3-8,11,13,17,19H,9-10,12,14-15H2,1-2H3,(H,29,30)(H,25,26,27)/t17-,19?/m1/s1
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n/an/a 55n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
100 nL of 100 compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...


US Patent US10144731 (2018)

More data for this
Ligand-Target Pair
Keap1 (321-609)


(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=1S/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 55n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
100 nL of 100 compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...


US Patent US10144731 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Keap1 (321-609)


(Homo sapiens (Human))
BDBM304851
PNG
(3-(4-Methyl-3-(((S)-4-methyl-1,1-dioxido-3,4-dihyd...)
Show SMILES CNC(=O)CCC1CC(=O)O[C@H]2CN(Cc3cc1ccc3C)S(=O)(=O)c1ccccc1O2
Show InChI InChI=1S/C23H26N2O6S/c1-15-7-8-16-11-18(15)13-25-14-23(30-19-5-3-4-6-20(19)32(25,28)29)31-22(27)12-17(16)9-10-21(26)24-2/h3-8,11,17,23H,9-10,12-14H2,1-2H3,(H,24,26)/t17?,23-/m0/s1
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n/an/a 55n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
100 nL of 100 compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...


US Patent US10144731 (2018)

More data for this
Ligand-Target Pair
Keap1 (321-609)


(Homo sapiens (Human))
BDBM304890
PNG
(5-Methoxy-3-(4-methyl-3-(((R)-4-methyl-1,1-dioxido...)
Show SMILES COCCC(CC(O)=O)c1ccc(C)c(CN2C[C@@H](C)Oc3ccccc3S2(=O)=O)c1
Show InChI InChI=1S/C23H29NO6S/c1-16-8-9-18(19(10-11-29-3)13-23(25)26)12-20(16)15-24-14-17(2)30-21-6-4-5-7-22(21)31(24,27)28/h4-9,12,17,19H,10-11,13-15H2,1-3H3,(H,25,26)/t17-,19?/m1/s1
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n/an/a 550n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
100 nL of 100 compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...


US Patent US10144731 (2018)

More data for this
Ligand-Target Pair
Keap1 (321-609)


(Homo sapiens (Human))
BDBM304857
PNG
(6-Methoxy-3-(4-methyl-3-(((R)-4-methyl-1,1-dioxido...)
Show SMILES COCCCC(CC(O)=O)c1ccc(C)c(CN2C[C@@H](C)Oc3ccccc3S2(=O)=O)c1
Show InChI InChI=1S/C24H31NO6S/c1-17-10-11-20(19(14-24(26)27)7-6-12-30-3)13-21(17)16-25-15-18(2)31-22-8-4-5-9-23(22)32(25,28)29/h4-5,8-11,13,18-19H,6-7,12,14-16H2,1-3H3,(H,26,27)/t18-,19?/m1/s1
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n/an/a 550n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
100 nL of 100 compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...


US Patent US10144731 (2018)

More data for this
Ligand-Target Pair
Keap1 (321-609)


(Homo sapiens (Human))
BDBM304792
PNG
(3-(1,4-Dimethyl-1H-benzo[d][1,2,3]triazol-5-yl)-3-...)
Show SMILES CN(Cc1cc(ccc1C)C(CC(O)=O)c1ccc2n(C)nnc2c1C)S(=O)(=O)C1CCCC1
Show InChI InChI=1S/C25H32N4O4S/c1-16-9-10-18(13-19(16)15-28(3)34(32,33)20-7-5-6-8-20)22(14-24(30)31)21-11-12-23-25(17(21)2)26-27-29(23)4/h9-13,20,22H,5-8,14-15H2,1-4H3,(H,30,31)
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n/an/a 550n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
100 nL of 100 compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...


US Patent US10144731 (2018)

More data for this
Ligand-Target Pair
Keap1 (321-609)


(Homo sapiens (Human))
BDBM304891
PNG
(5-Cyclopentyl-3-(4-methyl-3-(((R)-4-methyl-1,1-dio...)
Show SMILES C[C@@H]1CN(Cc2cc(ccc2C)C(CCC2CCCC2)CC(O)=O)S(=O)(=O)c2ccccc2O1
Show InChI InChI=1S/C27H35NO5S/c1-19-11-13-22(23(16-27(29)30)14-12-21-7-3-4-8-21)15-24(19)18-28-17-20(2)33-25-9-5-6-10-26(25)34(28,31)32/h5-6,9-11,13,15,20-21,23H,3-4,7-8,12,14,16-18H2,1-2H3,(H,29,30)/t20-,23?/m1/s1
PDB

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n/an/a 550n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
100 nL of 100 compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...


US Patent US10144731 (2018)

More data for this
Ligand-Target Pair
Keap1 (321-609)


(Homo sapiens (Human))
BDBM304930
PNG
(3-(3-Fluorophenyl)-3-(4-methyl-3-(((R)-4-methyl-1,...)
Show SMILES C[C@@H]1CN(Cc2cc(ccc2C)C(CC(O)=O)c2cccc(F)c2)S(=O)(=O)c2ccccc2O1
Show InChI InChI=1S/C26H26FNO5S/c1-17-10-11-20(23(14-26(29)30)19-6-5-7-22(27)13-19)12-21(17)16-28-15-18(2)33-24-8-3-4-9-25(24)34(28,31)32/h3-13,18,23H,14-16H2,1-2H3,(H,29,30)/t18-,23?/m1/s1
PDB

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n/an/a 550n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
100 nL of 100 compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...


US Patent US10144731 (2018)

More data for this
Ligand-Target Pair
Keap1 (321-609)


(Homo sapiens (Human))
BDBM304931
PNG
(3-(4-Methyl-3-(((R)-4-methyl-1,1-dioxido-3,4-dihyd...)
Show SMILES C[C@@H]1CN(Cc2cc(ccc2C)C(CC(O)=O)c2ccccc2)S(=O)(=O)c2ccccc2O1
Show InChI InChI=1S/C26H27NO5S/c1-18-12-13-21(23(15-26(28)29)20-8-4-3-5-9-20)14-22(18)17-27-16-19(2)32-24-10-6-7-11-25(24)33(27,30)31/h3-14,19,23H,15-17H2,1-2H3,(H,28,29)/t19-,23?/m1/s1
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n/an/a 550n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
100 nL of 100 compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...


US Patent US10144731 (2018)

More data for this
Ligand-Target Pair
Keap1 (321-609)


(Homo sapiens (Human))
BDBM304933
PNG
(3-(4-Fluorophenyl)-3-(4-methyl-3-(((R)-4-methyl-1,...)
Show SMILES C[C@@H]1CN(Cc2cc(ccc2C)C(CC(O)=O)c2ccc(F)cc2)S(=O)(=O)c2ccccc2O1
Show InChI InChI=1S/C26H26FNO5S/c1-17-7-8-20(23(14-26(29)30)19-9-11-22(27)12-10-19)13-21(17)16-28-15-18(2)33-24-5-3-4-6-25(24)34(28,31)32/h3-13,18,23H,14-16H2,1-2H3,(H,29,30)/t18-,23?/m1/s1
PDB

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n/an/a 550n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
100 nL of 100 compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...


US Patent US10144731 (2018)

More data for this
Ligand-Target Pair
Keap1 (321-609)


(Homo sapiens (Human))
BDBM304932
PNG
(3-(4-Methyl-3-(((R)-4-methyl-1,1-dioxido-3,4-dihyd...)
Show SMILES C[C@@H]1CN(Cc2cc(ccc2C)C(CC(O)=O)c2ccccc2C)S(=O)(=O)c2ccccc2O1
Show InChI InChI=1S/C27H29NO5S/c1-18-12-13-21(24(15-27(29)30)23-9-5-4-8-19(23)2)14-22(18)17-28-16-20(3)33-25-10-6-7-11-26(25)34(28,31)32/h4-14,20,24H,15-17H2,1-3H3,(H,29,30)/t20-,24?/m1/s1
PDB

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n/an/a 550n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
100 nL of 100 compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...


US Patent US10144731 (2018)

More data for this
Ligand-Target Pair
Keap1 (321-609)


(Homo sapiens (Human))
BDBM304866
PNG
(6-Methyl-3-(4-methyl-3-(((R)-4-methyl-1,1-dioxido-...)
Show SMILES CC(C)CCC(CC(O)=O)c1ccc(C)c(CN2C[C@@H](C)Oc3ccccc3S2(=O)=O)c1
Show InChI InChI=1S/C25H33NO5S/c1-17(2)9-11-21(14-25(27)28)20-12-10-18(3)22(13-20)16-26-15-19(4)31-23-7-5-6-8-24(23)32(26,29)30/h5-8,10,12-13,17,19,21H,9,11,14-16H2,1-4H3,(H,27,28)/t19-,21?/m1/s1
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n/an/a 550n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
100 nL of 100 compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...


US Patent US10144731 (2018)

More data for this
Ligand-Target Pair
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=1S/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)
PDB
MMDB

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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)
Keap1 (321-609)


(Homo sapiens (Human))
BDBM304855
PNG
(3-(1-Ethyl-1H-imidazol-4-yl)-3-(4-methyl-3-(((R)-4...)
Show SMILES CCn1cnc(c1)C(CC(O)=O)c1ccc(C)c(CN2C[C@@H](C)Oc3ccccc3S2(=O)=O)c1
Show InChI InChI=1S/C25H29N3O5S/c1-4-27-15-22(26-16-27)21(12-25(29)30)19-10-9-17(2)20(11-19)14-28-13-18(3)33-23-7-5-6-8-24(23)34(28,31)32/h5-11,15-16,18,21H,4,12-14H2,1-3H3,(H,29,30)/t18-,21?/m1/s1
PDB

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n/an/a 5.50E+3n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
100 nL of 100 compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...


US Patent US10144731 (2018)

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


(Homo sapiens (Human))
BDBM304933
PNG
(3-(4-Fluorophenyl)-3-(4-methyl-3-(((R)-4-methyl-1,...)
Show SMILES C[C@@H]1CN(Cc2cc(ccc2C)C(CC(O)=O)c2ccc(F)cc2)S(=O)(=O)c2ccccc2O1
Show InChI InChI=1S/C26H26FNO5S/c1-17-7-8-20(23(14-26(29)30)19-9-11-22(27)12-10-19)13-21(17)16-28-15-18(2)33-24-5-3-4-6-25(24)34(28,31)32/h3-13,18,23H,14-16H2,1-2H3,(H,29,30)/t18-,23?/m1/s1
PDB

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n/an/an/an/a 5.50E+3n/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
NAD(P)H:quinone oxidoreductase 1 (NQO1), also called DT diaphorase, is a homodimeric FAD-containing enzyme that catalyzes obligatory NAD(P)H-dependen...


US Patent US10144731 (2018)

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


(Homo sapiens (Human))
BDBM304930
PNG
(3-(3-Fluorophenyl)-3-(4-methyl-3-(((R)-4-methyl-1,...)
Show SMILES C[C@@H]1CN(Cc2cc(ccc2C)C(CC(O)=O)c2cccc(F)c2)S(=O)(=O)c2ccccc2O1
Show InChI InChI=1S/C26H26FNO5S/c1-17-10-11-20(23(14-26(29)30)19-6-5-7-22(27)13-19)12-21(17)16-28-15-18(2)33-24-8-3-4-9-25(24)34(28,31)32/h3-13,18,23H,14-16H2,1-2H3,(H,29,30)/t18-,23?/m1/s1
PDB

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n/an/an/an/a 5.50E+4n/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
NAD(P)H:quinone oxidoreductase 1 (NQO1), also called DT diaphorase, is a homodimeric FAD-containing enzyme that catalyzes obligatory NAD(P)H-dependen...


US Patent US10144731 (2018)

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


(Homo sapiens (Human))
BDBM304891
PNG
(5-Cyclopentyl-3-(4-methyl-3-(((R)-4-methyl-1,1-dio...)
Show SMILES C[C@@H]1CN(Cc2cc(ccc2C)C(CCC2CCCC2)CC(O)=O)S(=O)(=O)c2ccccc2O1
Show InChI InChI=1S/C27H35NO5S/c1-19-11-13-22(23(16-27(29)30)14-12-21-7-3-4-8-21)15-24(19)18-28-17-20(2)33-25-9-5-6-10-26(25)34(28,31)32/h5-6,9-11,13,15,20-21,23H,3-4,7-8,12,14,16-18H2,1-2H3,(H,29,30)/t20-,23?/m1/s1
PDB

KEGG

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n/an/an/an/a 5.50E+3n/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
NAD(P)H:quinone oxidoreductase 1 (NQO1), also called DT diaphorase, is a homodimeric FAD-containing enzyme that catalyzes obligatory NAD(P)H-dependen...


US Patent US10144731 (2018)

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


(Homo sapiens (Human))
BDBM304890
PNG
(5-Methoxy-3-(4-methyl-3-(((R)-4-methyl-1,1-dioxido...)
Show SMILES COCCC(CC(O)=O)c1ccc(C)c(CN2C[C@@H](C)Oc3ccccc3S2(=O)=O)c1
Show InChI InChI=1S/C23H29NO6S/c1-16-8-9-18(19(10-11-29-3)13-23(25)26)12-20(16)15-24-14-17(2)30-21-6-4-5-7-22(21)31(24,27)28/h4-9,12,17,19H,10-11,13-15H2,1-3H3,(H,25,26)/t17-,19?/m1/s1
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n/an/an/an/a 5.50E+4n/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
NAD(P)H:quinone oxidoreductase 1 (NQO1), also called DT diaphorase, is a homodimeric FAD-containing enzyme that catalyzes obligatory NAD(P)H-dependen...


US Patent US10144731 (2018)

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


(Homo sapiens (Human))
BDBM304866
PNG
(6-Methyl-3-(4-methyl-3-(((R)-4-methyl-1,1-dioxido-...)
Show SMILES CC(C)CCC(CC(O)=O)c1ccc(C)c(CN2C[C@@H](C)Oc3ccccc3S2(=O)=O)c1
Show InChI InChI=1S/C25H33NO5S/c1-17(2)9-11-21(14-25(27)28)20-12-10-18(3)22(13-20)16-26-15-19(4)31-23-7-5-6-8-24(23)32(26,29)30/h5-8,10,12-13,17,19,21H,9,11,14-16H2,1-4H3,(H,27,28)/t19-,21?/m1/s1
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n/an/an/an/a 5.50E+3n/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
NAD(P)H:quinone oxidoreductase 1 (NQO1), also called DT diaphorase, is a homodimeric FAD-containing enzyme that catalyzes obligatory NAD(P)H-dependen...


US Patent US10144731 (2018)

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


(Homo sapiens (Human))
BDBM304857
PNG
(6-Methoxy-3-(4-methyl-3-(((R)-4-methyl-1,1-dioxido...)
Show SMILES COCCCC(CC(O)=O)c1ccc(C)c(CN2C[C@@H](C)Oc3ccccc3S2(=O)=O)c1
Show InChI InChI=1S/C24H31NO6S/c1-17-10-11-20(19(14-24(26)27)7-6-12-30-3)13-21(17)16-25-15-18(2)31-22-8-4-5-9-23(22)32(25,28)29/h4-5,8-11,13,18-19H,6-7,12,14-16H2,1-3H3,(H,26,27)/t18-,19?/m1/s1
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n/an/an/an/a 5.50E+4n/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
NAD(P)H:quinone oxidoreductase 1 (NQO1), also called DT diaphorase, is a homodimeric FAD-containing enzyme that catalyzes obligatory NAD(P)H-dependen...


US Patent US10144731 (2018)

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


(Homo sapiens (Human))
BDBM304855
PNG
(3-(1-Ethyl-1H-imidazol-4-yl)-3-(4-methyl-3-(((R)-4...)
Show SMILES CCn1cnc(c1)C(CC(O)=O)c1ccc(C)c(CN2C[C@@H](C)Oc3ccccc3S2(=O)=O)c1
Show InChI InChI=1S/C25H29N3O5S/c1-4-27-15-22(26-16-27)21(12-25(29)30)19-10-9-17(2)20(11-19)14-28-13-18(3)33-23-7-5-6-8-24(23)34(28,31)32/h5-11,15-16,18,21H,4,12-14H2,1-3H3,(H,29,30)/t18-,21?/m1/s1
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n/an/an/an/a 5.50E+4n/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
NAD(P)H:quinone oxidoreductase 1 (NQO1), also called DT diaphorase, is a homodimeric FAD-containing enzyme that catalyzes obligatory NAD(P)H-dependen...


US Patent US10144731 (2018)

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


(Homo sapiens (Human))
BDBM304851
PNG
(3-(4-Methyl-3-(((S)-4-methyl-1,1-dioxido-3,4-dihyd...)
Show SMILES CNC(=O)CCC1CC(=O)O[C@H]2CN(Cc3cc1ccc3C)S(=O)(=O)c1ccccc1O2
Show InChI InChI=1S/C23H26N2O6S/c1-15-7-8-16-11-18(15)13-25-14-23(30-19-5-3-4-6-20(19)32(25,28)29)31-22(27)12-17(16)9-10-21(26)24-2/h3-8,11,17,23H,9-10,12-14H2,1-2H3,(H,24,26)/t17?,23-/m0/s1
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n/an/an/an/a 5.50E+4n/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
NAD(P)H:quinone oxidoreductase 1 (NQO1), also called DT diaphorase, is a homodimeric FAD-containing enzyme that catalyzes obligatory NAD(P)H-dependen...


US Patent US10144731 (2018)

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


(Homo sapiens (Human))
BDBM304823
PNG
(3-(4-Methyl-3-(((R)-4-methyl-1,1-dioxido-3,4-dihyd...)
Show SMILES C[C@@H]1CN(Cc2cc(ccc2C)C(CCc2c[nH]nn2)CC(O)=O)S(=O)(=O)c2ccccc2O1
Show InChI InChI=1S/C24H28N4O5S/c1-16-7-8-18(19(12-24(29)30)9-10-21-13-25-27-26-21)11-20(16)15-28-14-17(2)33-22-5-3-4-6-23(22)34(28,31)32/h3-8,11,13,17,19H,9-10,12,14-15H2,1-2H3,(H,29,30)(H,25,26,27)/t17-,19?/m1/s1
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n/an/an/an/a 550n/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
NAD(P)H:quinone oxidoreductase 1 (NQO1), also called DT diaphorase, is a homodimeric FAD-containing enzyme that catalyzes obligatory NAD(P)H-dependen...


US Patent US10144731 (2018)

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


(Homo sapiens (Human))
BDBM304819
PNG
(2-Methyl-3-(1-methyl-1H-benzo[d][1,2,3]triazol-5-y...)
Show SMILES CC(C(c1ccc(C)c(CN(C)S(=O)(=O)c2ccccc2)c1)c1ccc2n(C)nnc2c1)C(O)=O
Show InChI InChI=1S/C26H28N4O4S/c1-17-10-11-19(14-21(17)16-29(3)35(33,34)22-8-6-5-7-9-22)25(18(2)26(31)32)20-12-13-24-23(15-20)27-28-30(24)4/h5-15,18,25H,16H2,1-4H3,(H,31,32)
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n/an/an/an/a 55n/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
NAD(P)H:quinone oxidoreductase 1 (NQO1), also called DT diaphorase, is a homodimeric FAD-containing enzyme that catalyzes obligatory NAD(P)H-dependen...


US Patent US10144731 (2018)

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


(Homo sapiens (Human))
BDBM304792
PNG
(3-(1,4-Dimethyl-1H-benzo[d][1,2,3]triazol-5-yl)-3-...)
Show SMILES CN(Cc1cc(ccc1C)C(CC(O)=O)c1ccc2n(C)nnc2c1C)S(=O)(=O)C1CCCC1
Show InChI InChI=1S/C25H32N4O4S/c1-16-9-10-18(13-19(16)15-28(3)34(32,33)20-7-5-6-8-20)22(14-24(30)31)21-11-12-23-25(17(21)2)26-27-29(23)4/h9-13,20,22H,5-8,14-15H2,1-4H3,(H,30,31)
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n/an/an/an/a 5.50E+4n/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
NAD(P)H:quinone oxidoreductase 1 (NQO1), also called DT diaphorase, is a homodimeric FAD-containing enzyme that catalyzes obligatory NAD(P)H-dependen...


US Patent US10144731 (2018)

More data for this
Ligand-Target Pair
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=1S/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/an/a 4.00E+3n/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant N-terminal His6 and Avi-tagged KEAP1 (321 to 609 residues) expressed in baculovirus infected sf9 cells by isoth...


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))
BDBM304932
PNG
(3-(4-Methyl-3-(((R)-4-methyl-1,1-dioxido-3,4-dihyd...)
Show SMILES C[C@@H]1CN(Cc2cc(ccc2C)C(CC(O)=O)c2ccccc2C)S(=O)(=O)c2ccccc2O1
Show InChI InChI=1S/C27H29NO5S/c1-18-12-13-21(24(15-27(29)30)23-9-5-4-8-19(23)2)14-22(18)17-28-16-20(3)33-25-10-6-7-11-26(25)34(28,31)32/h4-14,20,24H,15-17H2,1-3H3,(H,29,30)/t20-,24?/m1/s1
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n/an/an/an/a 5.50E+3n/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
NAD(P)H:quinone oxidoreductase 1 (NQO1), also called DT diaphorase, is a homodimeric FAD-containing enzyme that catalyzes obligatory NAD(P)H-dependen...


US Patent US10144731 (2018)

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


(Homo sapiens (Human))
BDBM304931
PNG
(3-(4-Methyl-3-(((R)-4-methyl-1,1-dioxido-3,4-dihyd...)
Show SMILES C[C@@H]1CN(Cc2cc(ccc2C)C(CC(O)=O)c2ccccc2)S(=O)(=O)c2ccccc2O1
Show InChI InChI=1S/C26H27NO5S/c1-18-12-13-21(23(15-26(28)29)20-8-4-3-5-9-20)14-22(18)17-27-16-19(2)32-24-10-6-7-11-25(24)33(27,30)31/h3-14,19,23H,15-17H2,1-2H3,(H,28,29)/t19-,23?/m1/s1
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n/an/an/an/a 5.50E+4n/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd

US Patent


Assay Description
NAD(P)H:quinone oxidoreductase 1 (NQO1), also called DT diaphorase, is a homodimeric FAD-containing enzyme that catalyzes obligatory NAD(P)H-dependen...


US Patent US10144731 (2018)

More data for this
Ligand-Target Pair