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PubMed code 25594740

Compile data set for download or QSAR
Found 33 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
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50072313
PNG
(CHEMBL3408393)
Show SMILES O=C1N(\C(S\C1=C1/SC(=NN1c1ccccc1)c1ccccc1)=N\c1nc(cc(-c2ccccc2)c1C#N)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C41H26N6OS2/c42-27-34-33(28-16-6-1-7-17-28)26-35(29-18-8-2-9-19-29)43-37(34)44-41-46(31-22-12-4-13-23-31)39(48)36(49-41)40-47(32-24-14-5-15-25-32)45-38(50-40)30-20-10-3-11-21-30/h1-26H/b40-36-,44-41-
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n/an/a 1.70n/an/an/an/an/an/a



Cairo University

Curated by ChEMBL


Assay Description
Inhibition of CHK1 (unknown origin) using FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide substrate incubated for 1 hr by caliper microfluidic assay


Eur J Med Chem 92: 459-70 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.019
BindingDB Entry DOI: 10.7270/Q2QV3P5D
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50072316
PNG
(CHEMBL3408396)
Show SMILES O=C(Nc1ccccc1)C1=NN(\C(S1)=C1\S\C(=N/c2nc(cc(-c3ccccc3)c2C#N)-c2ccccc2)N(C1=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C42H27N7O2S2/c43-27-34-33(28-16-6-1-7-17-28)26-35(29-18-8-2-9-19-29)45-37(34)46-42-48(31-22-12-4-13-23-31)40(51)36(52-42)41-49(32-24-14-5-15-25-32)47-39(53-41)38(50)44-30-20-10-3-11-21-30/h1-26H,(H,44,50)/b41-36-,46-42-
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n/an/a 2.60n/an/an/an/an/an/a



Cairo University

Curated by ChEMBL


Assay Description
Inhibition of CHK1 (unknown origin) using FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide substrate incubated for 1 hr by caliper microfluidic assay


Eur J Med Chem 92: 459-70 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.019
BindingDB Entry DOI: 10.7270/Q2QV3P5D
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50072315
PNG
(CHEMBL3408395)
Show SMILES CCOC(=O)C1=NN(\C(S1)=C1\S\C(=N/c2nc(cc(-c3ccccc3)c2C#N)-c2ccccc2)N(C1=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C38H26N6O3S2/c1-2-47-37(46)34-42-44(28-21-13-6-14-22-28)36(49-34)32-35(45)43(27-19-11-5-12-20-27)38(48-32)41-33-30(24-39)29(25-15-7-3-8-16-25)23-31(40-33)26-17-9-4-10-18-26/h3-23H,2H2,1H3/b36-32-,41-38-
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n/an/a 3.5n/an/an/an/an/an/a



Cairo University

Curated by ChEMBL


Assay Description
Inhibition of CHK1 (unknown origin) using FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide substrate incubated for 1 hr by caliper microfluidic assay


Eur J Med Chem 92: 459-70 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.019
BindingDB Entry DOI: 10.7270/Q2QV3P5D
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50072314
PNG
(CHEMBL3408394)
Show SMILES CC(=O)C1=NN(\C(S1)=C1\S\C(=N/c2nc(cc(-c3ccccc3)c2C#N)-c2ccccc2)N(C1=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C37H24N6O2S2/c1-24(44)34-41-43(28-20-12-5-13-21-28)36(47-34)32-35(45)42(27-18-10-4-11-19-27)37(46-32)40-33-30(23-38)29(25-14-6-2-7-15-25)22-31(39-33)26-16-8-3-9-17-26/h2-22H,1H3/b36-32-,40-37-
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n/an/a 4.60n/an/an/an/an/an/a



Cairo University

Curated by ChEMBL


Assay Description
Inhibition of CHK1 (unknown origin) using FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide substrate incubated for 1 hr by caliper microfluidic assay


Eur J Med Chem 92: 459-70 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.019
BindingDB Entry DOI: 10.7270/Q2QV3P5D
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50072312
PNG
(CHEMBL3408392)
Show SMILES N#Cc1c(\N=c2/scc(-c3ccccc3)n2-c2ccccc2)nc(cc1-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C33H22N4S/c34-22-29-28(24-13-5-1-6-14-24)21-30(25-15-7-2-8-16-25)35-32(29)36-33-37(27-19-11-4-12-20-27)31(23-38-33)26-17-9-3-10-18-26/h1-21,23H/b36-33-
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n/an/a 7.60n/an/an/an/an/an/a



Cairo University

Curated by ChEMBL


Assay Description
Inhibition of CHK1 (unknown origin) using FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide substrate incubated for 1 hr by caliper microfluidic assay


Eur J Med Chem 92: 459-70 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.019
BindingDB Entry DOI: 10.7270/Q2QV3P5D
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50072281
PNG
(CHEMBL3408382)
Show SMILES N#Cc1c(\N=c2/sc(nn2-c2ccccc2)-c2ccccc2)nc(cc1-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C32H21N5S/c33-22-28-27(23-13-5-1-6-14-23)21-29(24-15-7-2-8-16-24)34-30(28)35-32-37(26-19-11-4-12-20-26)36-31(38-32)25-17-9-3-10-18-25/h1-21H/b35-32-
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n/an/a 9.90n/an/an/an/an/an/a



Cairo University

Curated by ChEMBL


Assay Description
Inhibition of CHK1 (unknown origin) using FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide substrate incubated for 1 hr by caliper microfluidic assay


Eur J Med Chem 92: 459-70 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.019
BindingDB Entry DOI: 10.7270/Q2QV3P5D
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM17054
PNG
((2S,3R,4R,6R,18R)-18-hydroxy-3-methoxy-2-methyl-4-...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4[C@@H](O)NC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/t15-,18-,25-,27-,28+/m1/s1
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n/an/a 9.90n/an/an/an/an/an/a



Cairo University

Curated by ChEMBL


Assay Description
Inhibition of CHK1 (unknown origin) using FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide substrate incubated for 1 hr by caliper microfluidic assay


Eur J Med Chem 92: 459-70 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.019
BindingDB Entry DOI: 10.7270/Q2QV3P5D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50072310
PNG
(CHEMBL3408390)
Show SMILES O=C(Nc1ccccc1)c1nn(-c2ccccc2)\c(=N\c2nc(cc(-c3ccccc3)c2C#N)-c2ccccc2)s1
Show InChI InChI=1S/C33H22N6OS/c34-22-28-27(23-13-5-1-6-14-23)21-29(24-15-7-2-8-16-24)36-30(28)37-33-39(26-19-11-4-12-20-26)38-32(41-33)31(40)35-25-17-9-3-10-18-25/h1-21H,(H,35,40)/b37-33-
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n/an/a 12n/an/an/an/an/an/a



Cairo University

Curated by ChEMBL


Assay Description
Inhibition of CHK1 (unknown origin) using FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide substrate incubated for 1 hr by caliper microfluidic assay


Eur J Med Chem 92: 459-70 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.019
BindingDB Entry DOI: 10.7270/Q2QV3P5D
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50072309
PNG
(CHEMBL3408389)
Show SMILES CCOC(=O)c1nn(-c2ccc(Cl)cc2)\c(=N\c2nc(cc(-c3ccccc3)c2C#N)-c2ccccc2)s1
Show InChI InChI=1S/C29H20ClN5O2S/c1-2-37-28(36)27-34-35(22-15-13-21(30)14-16-22)29(38-27)33-26-24(18-31)23(19-9-5-3-6-10-19)17-25(32-26)20-11-7-4-8-12-20/h3-17H,2H2,1H3/b33-29-
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n/an/a 13n/an/an/an/an/an/a



Cairo University

Curated by ChEMBL


Assay Description
Inhibition of CHK1 (unknown origin) using FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide substrate incubated for 1 hr by caliper microfluidic assay


Eur J Med Chem 92: 459-70 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.019
BindingDB Entry DOI: 10.7270/Q2QV3P5D
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50072308
PNG
(CHEMBL3408388)
Show SMILES CCOC(=O)c1nn(-c2ccc(C)cc2)\c(=N\c2nc(cc(-c3ccccc3)c2C#N)-c2ccccc2)s1
Show InChI InChI=1S/C30H23N5O2S/c1-3-37-29(36)28-34-35(23-16-14-20(2)15-17-23)30(38-28)33-27-25(19-31)24(21-10-6-4-7-11-21)18-26(32-27)22-12-8-5-9-13-22/h4-18H,3H2,1-2H3/b33-30-
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n/an/a 14n/an/an/an/an/an/a



Cairo University

Curated by ChEMBL


Assay Description
Inhibition of CHK1 (unknown origin) using FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide substrate incubated for 1 hr by caliper microfluidic assay


Eur J Med Chem 92: 459-70 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.019
BindingDB Entry DOI: 10.7270/Q2QV3P5D
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50072307
PNG
(CHEMBL3408387)
Show SMILES CCOC(=O)c1nn(-c2ccccc2)\c(=N\c2nc(cc(-c3ccccc3)c2C#N)-c2ccccc2)s1
Show InChI InChI=1S/C29H21N5O2S/c1-2-36-28(35)27-33-34(22-16-10-5-11-17-22)29(37-27)32-26-24(19-30)23(20-12-6-3-7-13-20)18-25(31-26)21-14-8-4-9-15-21/h3-18H,2H2,1H3/b32-29-
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n/an/a 16n/an/an/an/an/an/a



Cairo University

Curated by ChEMBL


Assay Description
Inhibition of CHK1 (unknown origin) using FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide substrate incubated for 1 hr by caliper microfluidic assay


Eur J Med Chem 92: 459-70 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.019
BindingDB Entry DOI: 10.7270/Q2QV3P5D
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50072306
PNG
(CHEMBL3408386)
Show SMILES CC(=O)c1nn(-c2ccc(Cl)cc2)\c(=N\c2nc(cc(-c3ccccc3)c2C#N)-c2ccccc2)s1
Show InChI InChI=1S/C28H18ClN5OS/c1-18(35)27-33-34(22-14-12-21(29)13-15-22)28(36-27)32-26-24(17-30)23(19-8-4-2-5-9-19)16-25(31-26)20-10-6-3-7-11-20/h2-16H,1H3/b32-28-
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n/an/a 17n/an/an/an/an/an/a



Cairo University

Curated by ChEMBL


Assay Description
Inhibition of CHK1 (unknown origin) using FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide substrate incubated for 1 hr by caliper microfluidic assay


Eur J Med Chem 92: 459-70 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.019
BindingDB Entry DOI: 10.7270/Q2QV3P5D
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50072305
PNG
(CHEMBL3408385)
Show SMILES COc1ccc(cc1)-n1nc(s\c1=N/c1nc(cc(-c2ccccc2)c1C#N)-c1ccccc1)C(C)=O
Show InChI InChI=1S/C29H21N5O2S/c1-19(35)28-33-34(22-13-15-23(36-2)16-14-22)29(37-28)32-27-25(18-30)24(20-9-5-3-6-10-20)17-26(31-27)21-11-7-4-8-12-21/h3-17H,1-2H3/b32-29-
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n/an/a 19n/an/an/an/an/an/a



Cairo University

Curated by ChEMBL


Assay Description
Inhibition of CHK1 (unknown origin) using FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide substrate incubated for 1 hr by caliper microfluidic assay


Eur J Med Chem 92: 459-70 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.019
BindingDB Entry DOI: 10.7270/Q2QV3P5D
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50072304
PNG
(CHEMBL3408384)
Show SMILES CC(=O)c1nn(-c2ccc(C)cc2)\c(=N\c2nc(cc(-c3ccccc3)c2C#N)-c2ccccc2)s1
Show InChI InChI=1S/C29H21N5OS/c1-19-13-15-23(16-14-19)34-29(36-28(33-34)20(2)35)32-27-25(18-30)24(21-9-5-3-6-10-21)17-26(31-27)22-11-7-4-8-12-22/h3-17H,1-2H3/b32-29-
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n/an/a 20n/an/an/an/an/an/a



Cairo University

Curated by ChEMBL


Assay Description
Inhibition of CHK1 (unknown origin) using FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide substrate incubated for 1 hr by caliper microfluidic assay


Eur J Med Chem 92: 459-70 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.019
BindingDB Entry DOI: 10.7270/Q2QV3P5D
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50072303
PNG
(CHEMBL3408383)
Show SMILES CC(=O)c1nn(-c2ccccc2)\c(=N\c2nc(cc(-c3ccccc3)c2C#N)-c2ccccc2)s1
Show InChI InChI=1S/C28H19N5OS/c1-19(34)27-32-33(22-15-9-4-10-16-22)28(35-27)31-26-24(18-29)23(20-11-5-2-6-12-20)17-25(30-26)21-13-7-3-8-14-21/h2-17H,1H3/b31-28-
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n/an/a 22n/an/an/an/an/an/a



Cairo University

Curated by ChEMBL


Assay Description
Inhibition of CHK1 (unknown origin) using FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide substrate incubated for 1 hr by caliper microfluidic assay


Eur J Med Chem 92: 459-70 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.019
BindingDB Entry DOI: 10.7270/Q2QV3P5D
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50072311
PNG
(CHEMBL3408391)
Show SMILES O=C1CS\C(=N/c2nc(cc(-c3ccccc3)c2C#N)-c2ccccc2)N1c1ccccc1
Show InChI InChI=1S/C27H18N4OS/c28-17-23-22(19-10-4-1-5-11-19)16-24(20-12-6-2-7-13-20)29-26(23)30-27-31(25(32)18-33-27)21-14-8-3-9-15-21/h1-16H,18H2/b30-27-
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n/an/a 23n/an/an/an/an/an/a



Cairo University

Curated by ChEMBL


Assay Description
Inhibition of CHK1 (unknown origin) using FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide substrate incubated for 1 hr by caliper microfluidic assay


Eur J Med Chem 92: 459-70 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.019
BindingDB Entry DOI: 10.7270/Q2QV3P5D
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50072280
PNG
(CHEMBL3408381)
Show SMILES S=C(Nc1ccccc1)Nc1nc(cc(-c2ccccc2)c1C#N)-c1ccccc1
Show InChI InChI=1S/C25H18N4S/c26-17-22-21(18-10-4-1-5-11-18)16-23(19-12-6-2-7-13-19)28-24(22)29-25(30)27-20-14-8-3-9-15-20/h1-16H,(H2,27,28,29,30)
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n/an/a 27n/an/an/an/an/an/a



Cairo University

Curated by ChEMBL


Assay Description
Inhibition of CHK1 (unknown origin) using FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide substrate incubated for 1 hr by caliper microfluidic assay


Eur J Med Chem 92: 459-70 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.019
BindingDB Entry DOI: 10.7270/Q2QV3P5D
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50072313
PNG
(CHEMBL3408393)
Show SMILES O=C1N(\C(S\C1=C1/SC(=NN1c1ccccc1)c1ccccc1)=N\c1nc(cc(-c2ccccc2)c1C#N)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C41H26N6OS2/c42-27-34-33(28-16-6-1-7-17-28)26-35(29-18-8-2-9-19-29)43-37(34)44-41-46(31-22-12-4-13-23-31)39(48)36(49-41)40-47(32-24-14-5-15-25-32)45-38(50-40)30-20-10-3-11-21-30/h1-26H/b40-36-,44-41-
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n/an/a 2.50E+3n/an/an/an/an/an/a



Cairo University

Curated by ChEMBL


Assay Description
Inhibition of human ERG assessed as reduction in channel current expressed in HEK cells by patch clamp assay


Eur J Med Chem 92: 459-70 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.019
BindingDB Entry DOI: 10.7270/Q2QV3P5D
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50072316
PNG
(CHEMBL3408396)
Show SMILES O=C(Nc1ccccc1)C1=NN(\C(S1)=C1\S\C(=N/c2nc(cc(-c3ccccc3)c2C#N)-c2ccccc2)N(C1=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C42H27N7O2S2/c43-27-34-33(28-16-6-1-7-17-28)26-35(29-18-8-2-9-19-29)45-37(34)46-42-48(31-22-12-4-13-23-31)40(51)36(52-42)41-49(32-24-14-5-15-25-32)47-39(53-41)38(50)44-30-20-10-3-11-21-30/h1-26H,(H,44,50)/b41-36-,46-42-
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n/an/a 3.40E+3n/an/an/an/an/an/a



Cairo University

Curated by ChEMBL


Assay Description
Inhibition of human ERG assessed as reduction in channel current expressed in HEK cells by patch clamp assay


Eur J Med Chem 92: 459-70 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.019
BindingDB Entry DOI: 10.7270/Q2QV3P5D
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50072315
PNG
(CHEMBL3408395)
Show SMILES CCOC(=O)C1=NN(\C(S1)=C1\S\C(=N/c2nc(cc(-c3ccccc3)c2C#N)-c2ccccc2)N(C1=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C38H26N6O3S2/c1-2-47-37(46)34-42-44(28-21-13-6-14-22-28)36(49-34)32-35(45)43(27-19-11-5-12-20-27)38(48-32)41-33-30(24-39)29(25-15-7-3-8-16-25)23-31(40-33)26-17-9-4-10-18-26/h3-23H,2H2,1H3/b36-32-,41-38-
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n/an/a 4.60E+3n/an/an/an/an/an/a



Cairo University

Curated by ChEMBL


Assay Description
Inhibition of human ERG assessed as reduction in channel current expressed in HEK cells by patch clamp assay


Eur J Med Chem 92: 459-70 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.019
BindingDB Entry DOI: 10.7270/Q2QV3P5D
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50072314
PNG
(CHEMBL3408394)
Show SMILES CC(=O)C1=NN(\C(S1)=C1\S\C(=N/c2nc(cc(-c3ccccc3)c2C#N)-c2ccccc2)N(C1=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C37H24N6O2S2/c1-24(44)34-41-43(28-20-12-5-13-21-28)36(47-34)32-35(45)42(27-18-10-4-11-19-27)37(46-32)40-33-30(23-38)29(25-14-6-2-7-15-25)22-31(39-33)26-16-8-3-9-17-26/h2-22H,1H3/b36-32-,40-37-
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n/an/a 5.70E+3n/an/an/an/an/an/a



Cairo University

Curated by ChEMBL


Assay Description
Inhibition of human ERG assessed as reduction in channel current expressed in HEK cells by patch clamp assay


Eur J Med Chem 92: 459-70 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.019
BindingDB Entry DOI: 10.7270/Q2QV3P5D
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50072312
PNG
(CHEMBL3408392)
Show SMILES N#Cc1c(\N=c2/scc(-c3ccccc3)n2-c2ccccc2)nc(cc1-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C33H22N4S/c34-22-29-28(24-13-5-1-6-14-24)21-30(25-15-7-2-8-16-25)35-32(29)36-33-37(27-19-11-4-12-20-27)31(23-38-33)26-17-9-3-10-18-26/h1-21,23H/b36-33-
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n/an/a 6.80E+3n/an/an/an/an/an/a



Cairo University

Curated by ChEMBL


Assay Description
Inhibition of human ERG assessed as reduction in channel current expressed in HEK cells by patch clamp assay


Eur J Med Chem 92: 459-70 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.019
BindingDB Entry DOI: 10.7270/Q2QV3P5D
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50072281
PNG
(CHEMBL3408382)
Show SMILES N#Cc1c(\N=c2/sc(nn2-c2ccccc2)-c2ccccc2)nc(cc1-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C32H21N5S/c33-22-28-27(23-13-5-1-6-14-23)21-29(24-15-7-2-8-16-24)34-30(28)35-32-37(26-19-11-4-12-20-26)36-31(38-32)25-17-9-3-10-18-25/h1-21H/b35-32-
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n/an/a 7.60E+3n/an/an/an/an/an/a



Cairo University

Curated by ChEMBL


Assay Description
Inhibition of human ERG assessed as reduction in channel current expressed in HEK cells by patch clamp assay


Eur J Med Chem 92: 459-70 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.019
BindingDB Entry DOI: 10.7270/Q2QV3P5D
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50072310
PNG
(CHEMBL3408390)
Show SMILES O=C(Nc1ccccc1)c1nn(-c2ccccc2)\c(=N\c2nc(cc(-c3ccccc3)c2C#N)-c2ccccc2)s1
Show InChI InChI=1S/C33H22N6OS/c34-22-28-27(23-13-5-1-6-14-23)21-29(24-15-7-2-8-16-24)36-30(28)37-33-39(26-19-11-4-12-20-26)38-32(41-33)31(40)35-25-17-9-3-10-18-25/h1-21H,(H,35,40)/b37-33-
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n/an/a 8.40E+3n/an/an/an/an/an/a



Cairo University

Curated by ChEMBL


Assay Description
Inhibition of human ERG assessed as reduction in channel current expressed in HEK cells by patch clamp assay


Eur J Med Chem 92: 459-70 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.019
BindingDB Entry DOI: 10.7270/Q2QV3P5D
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50072309
PNG
(CHEMBL3408389)
Show SMILES CCOC(=O)c1nn(-c2ccc(Cl)cc2)\c(=N\c2nc(cc(-c3ccccc3)c2C#N)-c2ccccc2)s1
Show InChI InChI=1S/C29H20ClN5O2S/c1-2-37-28(36)27-34-35(22-15-13-21(30)14-16-22)29(38-27)33-26-24(18-31)23(19-9-5-3-6-10-19)17-25(32-26)20-11-7-4-8-12-20/h3-17H,2H2,1H3/b33-29-
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n/an/a 8.40E+3n/an/an/an/an/an/a



Cairo University

Curated by ChEMBL


Assay Description
Inhibition of human ERG assessed as reduction in channel current expressed in HEK cells by patch clamp assay


Eur J Med Chem 92: 459-70 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.019
BindingDB Entry DOI: 10.7270/Q2QV3P5D
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50072308
PNG
(CHEMBL3408388)
Show SMILES CCOC(=O)c1nn(-c2ccc(C)cc2)\c(=N\c2nc(cc(-c3ccccc3)c2C#N)-c2ccccc2)s1
Show InChI InChI=1S/C30H23N5O2S/c1-3-37-29(36)28-34-35(23-16-14-20(2)15-17-23)30(38-28)33-27-25(19-31)24(21-10-6-4-7-11-21)18-26(32-27)22-12-8-5-9-13-22/h4-18H,3H2,1-2H3/b33-30-
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n/an/a 9.30E+3n/an/an/an/an/an/a



Cairo University

Curated by ChEMBL


Assay Description
Inhibition of human ERG assessed as reduction in channel current expressed in HEK cells by patch clamp assay


Eur J Med Chem 92: 459-70 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.019
BindingDB Entry DOI: 10.7270/Q2QV3P5D
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50072307
PNG
(CHEMBL3408387)
Show SMILES CCOC(=O)c1nn(-c2ccccc2)\c(=N\c2nc(cc(-c3ccccc3)c2C#N)-c2ccccc2)s1
Show InChI InChI=1S/C29H21N5O2S/c1-2-36-28(35)27-33-34(22-16-10-5-11-17-22)29(37-27)32-26-24(19-30)23(20-12-6-3-7-13-20)18-25(31-26)21-14-8-4-9-15-21/h3-18H,2H2,1H3/b32-29-
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n/an/a 1.04E+4n/an/an/an/an/an/a



Cairo University

Curated by ChEMBL


Assay Description
Inhibition of human ERG assessed as reduction in channel current expressed in HEK cells by patch clamp assay


Eur J Med Chem 92: 459-70 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.019
BindingDB Entry DOI: 10.7270/Q2QV3P5D
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50072306
PNG
(CHEMBL3408386)
Show SMILES CC(=O)c1nn(-c2ccc(Cl)cc2)\c(=N\c2nc(cc(-c3ccccc3)c2C#N)-c2ccccc2)s1
Show InChI InChI=1S/C28H18ClN5OS/c1-18(35)27-33-34(22-14-12-21(29)13-15-22)28(36-27)32-26-24(17-30)23(19-8-4-2-5-9-19)16-25(31-26)20-10-6-3-7-11-20/h2-16H,1H3/b32-28-
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n/an/a 1.15E+4n/an/an/an/an/an/a



Cairo University

Curated by ChEMBL


Assay Description
Inhibition of human ERG assessed as reduction in channel current expressed in HEK cells by patch clamp assay


Eur J Med Chem 92: 459-70 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.019
BindingDB Entry DOI: 10.7270/Q2QV3P5D
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50072305
PNG
(CHEMBL3408385)
Show SMILES COc1ccc(cc1)-n1nc(s\c1=N/c1nc(cc(-c2ccccc2)c1C#N)-c1ccccc1)C(C)=O
Show InChI InChI=1S/C29H21N5O2S/c1-19(35)28-33-34(22-13-15-23(36-2)16-14-22)29(37-28)32-27-25(18-30)24(20-9-5-3-6-10-20)17-26(31-27)21-11-7-4-8-12-21/h3-17H,1-2H3/b32-29-
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n/an/a 1.76E+4n/an/an/an/an/an/a



Cairo University

Curated by ChEMBL


Assay Description
Inhibition of human ERG assessed as reduction in channel current expressed in HEK cells by patch clamp assay


Eur J Med Chem 92: 459-70 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.019
BindingDB Entry DOI: 10.7270/Q2QV3P5D
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50072304
PNG
(CHEMBL3408384)
Show SMILES CC(=O)c1nn(-c2ccc(C)cc2)\c(=N\c2nc(cc(-c3ccccc3)c2C#N)-c2ccccc2)s1
Show InChI InChI=1S/C29H21N5OS/c1-19-13-15-23(16-14-19)34-29(36-28(33-34)20(2)35)32-27-25(18-30)24(21-9-5-3-6-10-21)17-26(31-27)22-11-7-4-8-12-22/h3-17H,1-2H3/b32-29-
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n/an/a 2.87E+4n/an/an/an/an/an/a



Cairo University

Curated by ChEMBL


Assay Description
Inhibition of human ERG assessed as reduction in channel current expressed in HEK cells by patch clamp assay


Eur J Med Chem 92: 459-70 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.019
BindingDB Entry DOI: 10.7270/Q2QV3P5D
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50072303
PNG
(CHEMBL3408383)
Show SMILES CC(=O)c1nn(-c2ccccc2)\c(=N\c2nc(cc(-c3ccccc3)c2C#N)-c2ccccc2)s1
Show InChI InChI=1S/C28H19N5OS/c1-19(34)27-32-33(22-15-9-4-10-16-22)28(35-27)31-26-24(18-29)23(20-11-5-2-6-12-20)17-25(30-26)21-13-7-3-8-14-21/h2-17H,1H3/b31-28-
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n/an/a 3.26E+4n/an/an/an/an/an/a



Cairo University

Curated by ChEMBL


Assay Description
Inhibition of human ERG assessed as reduction in channel current expressed in HEK cells by patch clamp assay


Eur J Med Chem 92: 459-70 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.019
BindingDB Entry DOI: 10.7270/Q2QV3P5D
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50072311
PNG
(CHEMBL3408391)
Show SMILES O=C1CS\C(=N/c2nc(cc(-c3ccccc3)c2C#N)-c2ccccc2)N1c1ccccc1
Show InChI InChI=1S/C27H18N4OS/c28-17-23-22(19-10-4-1-5-11-19)16-24(20-12-6-2-7-13-20)29-26(23)30-27-31(25(32)18-33-27)21-14-8-3-9-15-21/h1-16H,18H2/b30-27-
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n/an/a 4.55E+4n/an/an/an/an/an/a



Cairo University

Curated by ChEMBL


Assay Description
Inhibition of human ERG assessed as reduction in channel current expressed in HEK cells by patch clamp assay


Eur J Med Chem 92: 459-70 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.019
BindingDB Entry DOI: 10.7270/Q2QV3P5D
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50072280
PNG
(CHEMBL3408381)
Show SMILES S=C(Nc1ccccc1)Nc1nc(cc(-c2ccccc2)c1C#N)-c1ccccc1
Show InChI InChI=1S/C25H18N4S/c26-17-22-21(18-10-4-1-5-11-18)16-23(19-12-6-2-7-13-19)28-24(22)29-25(30)27-20-14-8-3-9-15-20/h1-16H,(H2,27,28,29,30)
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n/an/a 4.84E+4n/an/an/an/an/an/a



Cairo University

Curated by ChEMBL


Assay Description
Inhibition of human ERG assessed as reduction in channel current expressed in HEK cells by patch clamp assay


Eur J Med Chem 92: 459-70 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.019
BindingDB Entry DOI: 10.7270/Q2QV3P5D
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%