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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 337.3
BDBM50212284
Wt: 339.3
BDBM50212285
Wt: 307.3
BDBM50212255
Wt: 335.3
BDBM50212280
Wt: 393.4
BDBM50212256
Wt: 333.3
BDBM50212257
Wt: 349.3
BDBM50212259
Wt: 393.4
BDBM50212260
Wt: 377.4
BDBM50212262
Wt: 344.3
BDBM50212263
Wt: 333.3
BDBM50212265
Wt: 319.3
BDBM50212270
Wt: 336.3
BDBM50212282
Wt: 335.3
BDBM50212278
Wt: 347.3
BDBM50212279
Displayed 1 to 15 (of 20 total )  |  Next  |  Last  >>

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

Found 18 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
Mitogen-activated protein kinase kinase kinase 5


(Homo sapiens (Human))
BDBM50212260
PNG
(CHEMBL3954836)
Show SMILES CC(C)Oc1ccc2CN(C(=O)c2c1)c1cccc(n1)-c1nncn1[C@H](C)CO
Show InChI InChI=1S/C21H23N5O3/c1-13(2)29-16-8-7-15-10-25(21(28)17(15)9-16)19-6-4-5-18(23-19)20-24-22-12-26(20)14(3)11-27/h4-9,12-14,27H,10-11H2,1-3H3/t14-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Takeda Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged ASK1 catalytic domain (654 to 971 residues) expressed in baculovirus infected sf21 cells using ...


ACS Med Chem Lett 8: 316-320 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00481
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 5


(Homo sapiens (Human))
BDBM50212256
PNG
(CHEMBL3966978)
Show SMILES COCCOc1ccc2CN(C(=O)c2c1)c1cccc(n1)-c1nncn1C(C)C
Show InChI InChI=1S/C21H23N5O3/c1-14(2)26-13-22-24-20(26)18-5-4-6-19(23-18)25-12-15-7-8-16(29-10-9-28-3)11-17(15)21(25)27/h4-8,11,13-14H,9-10,12H2,1-3H3
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n/an/a 7.90n/an/an/an/an/an/a



Takeda Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged ASK1 catalytic domain (654 to 971 residues) expressed in baculovirus infected sf21 cells using ...


ACS Med Chem Lett 8: 316-320 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00481
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 5


(Homo sapiens (Human))
BDBM50212280
PNG
(CHEMBL3962015)
Show SMILES C[C@H](CO)n1cnnc1-c1cccc(n1)N1Cc2ccccc2C1=O
Show InChI InChI=1S/C18H17N5O2/c1-12(10-24)23-11-19-21-17(23)15-7-4-8-16(20-15)22-9-13-5-2-3-6-14(13)18(22)25/h2-8,11-12,24H,9-10H2,1H3/t12-/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Takeda Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged ASK1 catalytic domain (654 to 971 residues) expressed in baculovirus infected sf21 cells using ...


ACS Med Chem Lett 8: 316-320 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00481
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 5


(Homo sapiens (Human))
BDBM50212270
PNG
(CHEMBL3952214)
Show SMILES CC(C)n1cnnc1-c1cccc(n1)N1Cc2ccccc2C1=O
Show InChI InChI=1S/C18H17N5O/c1-12(2)23-11-19-21-17(23)15-8-5-9-16(20-15)22-10-13-6-3-4-7-14(13)18(22)24/h3-9,11-12H,10H2,1-2H3
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n/an/a 13n/an/an/an/an/an/a



Takeda Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged ASK1 catalytic domain (654 to 971 residues) expressed in baculovirus infected sf21 cells using ...


ACS Med Chem Lett 8: 316-320 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00481
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 5


(Homo sapiens (Human))
BDBM50212284
PNG
(CHEMBL3925645)
Show SMILES CC(CF)n1cnnc1-c1cccc(n1)N1Cc2ccccc2C1=O
Show InChI InChI=1S/C18H16FN5O/c1-12(9-19)24-11-20-22-17(24)15-7-4-8-16(21-15)23-10-13-5-2-3-6-14(13)18(23)25/h2-8,11-12H,9-10H2,1H3
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n/an/a 13n/an/an/an/an/an/a



Takeda Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged ASK1 catalytic domain (654 to 971 residues) expressed in baculovirus infected sf21 cells using ...


ACS Med Chem Lett 8: 316-320 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00481
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 5


(Homo sapiens (Human))
BDBM50212262
PNG
(CHEMBL3937245)
Show SMILES CC(C)Oc1ccc2CN(C(=O)c2c1)c1cccc(n1)-c1nncn1C(C)C
Show InChI InChI=1S/C21H23N5O2/c1-13(2)26-12-22-24-20(26)18-6-5-7-19(23-18)25-11-15-8-9-16(28-14(3)4)10-17(15)21(25)27/h5-10,12-14H,11H2,1-4H3
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n/an/a 16n/an/an/an/an/an/a



Takeda Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged ASK1 catalytic domain (654 to 971 residues) expressed in baculovirus infected sf21 cells using ...


ACS Med Chem Lett 8: 316-320 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00481
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 5


(Homo sapiens (Human))
BDBM50212263
PNG
(CHEMBL3928256)
Show SMILES CC(CC#N)n1cnnc1-c1cccc(n1)N1Cc2ccccc2C1=O
Show InChI InChI=1S/C19H16N6O/c1-13(9-10-20)25-12-21-23-18(25)16-7-4-8-17(22-16)24-11-14-5-2-3-6-15(14)19(24)26/h2-8,12-13H,9,11H2,1H3
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n/an/a 20n/an/an/an/an/an/a



Takeda Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged ASK1 catalytic domain (654 to 971 residues) expressed in baculovirus infected sf21 cells using ...


ACS Med Chem Lett 8: 316-320 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00481
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 5


(Homo sapiens (Human))
BDBM50212257
PNG
(CHEMBL3943495)
Show SMILES CC[C@H](C)n1cnnc1-c1cccc(n1)N1Cc2ccccc2C1=O
Show InChI InChI=1S/C19H19N5O/c1-3-13(2)24-12-20-22-18(24)16-9-6-10-17(21-16)23-11-14-7-4-5-8-15(14)19(23)25/h4-10,12-13H,3,11H2,1-2H3/t13-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Takeda Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged ASK1 catalytic domain (654 to 971 residues) expressed in baculovirus infected sf21 cells using ...


ACS Med Chem Lett 8: 316-320 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00481
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 5


(Homo sapiens (Human))
BDBM50212278
PNG
(CHEMBL3934521)
Show SMILES C[C@@H](CO)n1cnnc1-c1cccc(n1)N1Cc2ccccc2C1=O
Show InChI InChI=1S/C18H17N5O2/c1-12(10-24)23-11-19-21-17(23)15-7-4-8-16(20-15)22-9-13-5-2-3-6-14(13)18(22)25/h2-8,11-12,24H,9-10H2,1H3/t12-/m0/s1
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n/an/a 32n/an/an/an/an/an/a



Takeda Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged ASK1 catalytic domain (654 to 971 residues) expressed in baculovirus infected sf21 cells using ...


ACS Med Chem Lett 8: 316-320 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00481
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 5


(Homo sapiens (Human))
BDBM50212259
PNG
(CHEMBL3953259)
Show SMILES CC(CCO)n1cnnc1-c1cccc(n1)N1Cc2ccccc2C1=O
Show InChI InChI=1S/C19H19N5O2/c1-13(9-10-25)24-12-20-22-18(24)16-7-4-8-17(21-16)23-11-14-5-2-3-6-15(14)19(23)26/h2-8,12-13,25H,9-11H2,1H3
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n/an/a 40n/an/an/an/an/an/a



Takeda Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged ASK1 catalytic domain (654 to 971 residues) expressed in baculovirus infected sf21 cells using ...


ACS Med Chem Lett 8: 316-320 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00481
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 5


(Homo sapiens (Human))
BDBM50212285
PNG
(CHEMBL3891901)
Show SMILES CC(C)n1cnnc1-c1cccc(NC(=O)c2ccc(C)cc2F)n1
Show InChI InChI=1S/C18H18FN5O/c1-11(2)24-10-20-23-17(24)15-5-4-6-16(21-15)22-18(25)13-8-7-12(3)9-14(13)19/h4-11H,1-3H3,(H,21,22,25)
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n/an/a 50n/an/an/an/an/an/a



Takeda Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged ASK1 catalytic domain (654 to 971 residues) expressed in baculovirus infected sf21 cells using ...


ACS Med Chem Lett 8: 316-320 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00481
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 5


(Homo sapiens (Human))
BDBM50212265
PNG
(CHEMBL3890544)
Show SMILES CC[C@@H](C)n1cnnc1-c1cccc(n1)N1Cc2ccccc2C1=O
Show InChI InChI=1S/C19H19N5O/c1-3-13(2)24-12-20-22-18(24)16-9-6-10-17(21-16)23-11-14-7-4-5-8-15(14)19(23)25/h4-10,12-13H,3,11H2,1-2H3/t13-/m1/s1
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n/an/a 50n/an/an/an/an/an/a



Takeda Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged ASK1 catalytic domain (654 to 971 residues) expressed in baculovirus infected sf21 cells using ...


ACS Med Chem Lett 8: 316-320 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00481
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 5


(Homo sapiens (Human))
BDBM50212255
PNG
(CHEMBL3960900)
Show SMILES CC(C)n1cnnc1-c1cccc(NC(=O)c2ccccc2)n1
Show InChI InChI=1S/C17H17N5O/c1-12(2)22-11-18-21-16(22)14-9-6-10-15(19-14)20-17(23)13-7-4-3-5-8-13/h3-12H,1-2H3,(H,19,20,23)
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n/an/a 398n/an/an/an/an/an/a



Takeda Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged ASK1 catalytic domain (654 to 971 residues) expressed in baculovirus infected sf21 cells using ...


ACS Med Chem Lett 8: 316-320 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00481
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 5


(Homo sapiens (Human))
BDBM50212279
PNG
(CHEMBL3955870)
Show SMILES O=C1N(Cc2ccccc12)c1cccc(n1)-c1nncn1CC1CCO1
Show InChI InChI=1S/C19H17N5O2/c25-19-15-5-2-1-4-13(15)10-24(19)17-7-3-6-16(21-17)18-22-20-12-23(18)11-14-8-9-26-14/h1-7,12,14H,8-11H2
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n/an/a 794n/an/an/an/an/an/a



Takeda Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged ASK1 catalytic domain (654 to 971 residues) expressed in baculovirus infected sf21 cells using ...


ACS Med Chem Lett 8: 316-320 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00481
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 5


(Homo sapiens (Human))
BDBM50212282
PNG
(CHEMBL3981026)
Show SMILES Cc1cc(F)c(cc1-n1cnc(c1)C1CC1)C(=O)Nc1ccccn1
Show InChI InChI=1S/C19H17FN4O/c1-12-8-15(20)14(19(25)23-18-4-2-3-7-21-18)9-17(12)24-10-16(22-11-24)13-5-6-13/h2-4,7-11,13H,5-6H2,1H3,(H,21,23,25)
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n/an/a 6.31E+3n/an/an/an/an/an/a



Takeda Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged ASK1 catalytic domain (654 to 971 residues) expressed in baculovirus infected sf21 cells using ...


ACS Med Chem Lett 8: 316-320 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00481
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 5


(Homo sapiens (Human))
BDBM50212260
PNG
(CHEMBL3954836)
Show SMILES CC(C)Oc1ccc2CN(C(=O)c2c1)c1cccc(n1)-c1nncn1[C@H](C)CO
Show InChI InChI=1S/C21H23N5O3/c1-13(2)29-16-8-7-15-10-25(21(28)17(15)9-16)19-6-4-5-18(23-19)20-24-22-12-26(20)14(3)11-27/h4-9,12-14,27H,10-11H2,1-3H3/t14-/m1/s1
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n/an/an/an/a 6.30n/an/an/an/a



Takeda Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ASK1 expressed in HEK293 cells assessed as inhibition of H2O2-induced JNK phosphorylation preincubated for 30 mins followed by H2...


ACS Med Chem Lett 8: 316-320 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00481
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 5


(Homo sapiens (Human))
BDBM50212256
PNG
(CHEMBL3966978)
Show SMILES COCCOc1ccc2CN(C(=O)c2c1)c1cccc(n1)-c1nncn1C(C)C
Show InChI InChI=1S/C21H23N5O3/c1-14(2)26-13-22-24-20(26)18-5-4-6-19(23-18)25-12-15-7-8-16(29-10-9-28-3)11-17(15)21(25)27/h4-8,11,13-14H,9-10,12H2,1-3H3
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n/an/an/an/a 16n/an/an/an/a



Takeda Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ASK1 expressed in HEK293 cells assessed as inhibition of H2O2-induced JNK phosphorylation preincubated for 30 mins followed by H2...


ACS Med Chem Lett 8: 316-320 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00481
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 5


(Homo sapiens (Human))
BDBM50212262
PNG
(CHEMBL3937245)
Show SMILES CC(C)Oc1ccc2CN(C(=O)c2c1)c1cccc(n1)-c1nncn1C(C)C
Show InChI InChI=1S/C21H23N5O2/c1-13(2)26-12-22-24-20(26)18-6-5-7-19(23-18)25-11-15-8-9-16(28-14(3)4)10-17(15)21(25)27/h5-10,12-14H,11H2,1-4H3
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n/an/an/an/a 32n/an/an/an/a



Takeda Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ASK1 expressed in HEK293 cells assessed as inhibition of H2O2-induced JNK phosphorylation preincubated for 30 mins followed by H2...


ACS Med Chem Lett 8: 316-320 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00481
More data for this
Ligand-Target Pair