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Compile Data Set for Download or QSAR

Found 49 hits with Last Name = 'acton' and Initial = 'dg'   
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
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50236369
PNG
((R)-1-morpholino-2-(4-(1-(thiazol-2-ylmethyl)-1H-i...)
Show SMILES C[C@@H](Oc1cccc2ncnc(Nc3ccc4n(Cc5nccs5)ncc4c3)c12)C(=O)N1CCOCC1
Show InChI InChI=1S/C26H25N7O3S/c1-17(26(34)32-8-10-35-11-9-32)36-22-4-2-3-20-24(22)25(29-16-28-20)31-19-5-6-21-18(13-19)14-30-33(21)15-23-27-7-12-37-23/h2-7,12-14,16-17H,8-11,15H2,1H3,(H,28,29,31)/t17-/m1/s1
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1.60n/an/an/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem Lett 18: 1799-803 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.035
BindingDB Entry DOI: 10.7270/Q23T9H0F
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50236369
PNG
((R)-1-morpholino-2-(4-(1-(thiazol-2-ylmethyl)-1H-i...)
Show SMILES C[C@@H](Oc1cccc2ncnc(Nc3ccc4n(Cc5nccs5)ncc4c3)c12)C(=O)N1CCOCC1
Show InChI InChI=1S/C26H25N7O3S/c1-17(26(34)32-8-10-35-11-9-32)36-22-4-2-3-20-24(22)25(29-16-28-20)31-19-5-6-21-18(13-19)14-30-33(21)15-23-27-7-12-37-23/h2-7,12-14,16-17H,8-11,15H2,1H3,(H,28,29,31)/t17-/m1/s1
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2.70n/an/an/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibition of erbB2


Bioorg Med Chem Lett 18: 1799-803 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.035
BindingDB Entry DOI: 10.7270/Q23T9H0F
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50432188
PNG
(CHEMBL2346976)
Show SMILES CC(=O)N1CCN(CCOc2ccc(cc2)C2CCN(CC2)C2=Nn3c(CC2)nnc3C(F)(F)F)CC1
Show InChI InChI=1S/C25H32F3N7O2/c1-18(36)33-14-12-32(13-15-33)16-17-37-21-4-2-19(3-5-21)20-8-10-34(11-9-20)23-7-6-22-29-30-24(25(26,27)28)35(22)31-23/h2-5,20H,6-17H2,1H3
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2.20E+3n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]R1881 from full length androgen receptor in human LNCAP cells


Bioorg Med Chem Lett 23: 1945-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.056
BindingDB Entry DOI: 10.7270/Q21J9C5N
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50432188
PNG
(CHEMBL2346976)
Show SMILES CC(=O)N1CCN(CCOc2ccc(cc2)C2CCN(CC2)C2=Nn3c(CC2)nnc3C(F)(F)F)CC1
Show InChI InChI=1S/C25H32F3N7O2/c1-18(36)33-14-12-32(13-15-33)16-17-37-21-4-2-19(3-5-21)20-8-10-34(11-9-20)23-7-6-22-29-30-24(25(26,27)28)35(22)31-23/h2-5,20H,6-17H2,1H3
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5.00E+3n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to rat androgen receptor ligand binding domain by fluorescence polarization assay


Bioorg Med Chem Lett 23: 1945-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.056
BindingDB Entry DOI: 10.7270/Q21J9C5N
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM50263148
PNG
(CHEMBL476578 | N-((R)-1-(4-(5-fluoro-4-(1-isopropy...)
Show SMILES CC(C)n1c(C)ncc1-c1nc(Nc2ccc(cc2)N2CC[C@H](C2)NC(C)=O)ncc1F
Show InChI InChI=1S/C23H28FN7O/c1-14(2)31-15(3)25-12-21(31)22-20(24)11-26-23(29-22)28-17-5-7-19(8-6-17)30-10-9-18(13-30)27-16(4)32/h5-8,11-12,14,18H,9-10,13H2,1-4H3,(H,27,32)(H,26,28,29)/t18-/m1/s1
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n/an/a>0.300n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin E (unknown origin)


Bioorg Med Chem Lett 18: 4442-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.027
BindingDB Entry DOI: 10.7270/Q24749PG
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM50263147
PNG
(CHEMBL476577 | N-(1-(4-(5-fluoro-4-(1-isopropyl-2-...)
Show SMILES CC(C)n1c(C)ncc1-c1nc(Nc2ccc(cc2)N2CC(C2)NC(C)=O)ncc1F
Show InChI InChI=1S/C22H26FN7O/c1-13(2)30-14(3)24-10-20(30)21-19(23)9-25-22(28-21)27-16-5-7-18(8-6-16)29-11-17(12-29)26-15(4)31/h5-10,13,17H,11-12H2,1-4H3,(H,26,31)(H,25,27,28)
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n/an/a 0.5n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin E (unknown origin)


Bioorg Med Chem Lett 18: 4442-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.027
BindingDB Entry DOI: 10.7270/Q24749PG
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM50263068
PNG
(CHEMBL477785 | N-(4-(4-(2-(dimethylamino)ethylsulf...)
Show SMILES CC(C)n1c(C)ncc1-c1ccnc(Nc2ccc(cc2)N2CCN(CC2)S(=O)(=O)CCN(C)C)n1
Show InChI InChI=1S/C25H36N8O2S/c1-19(2)33-20(3)27-18-24(33)23-10-11-26-25(29-23)28-21-6-8-22(9-7-21)31-12-14-32(15-13-31)36(34,35)17-16-30(4)5/h6-11,18-19H,12-17H2,1-5H3,(H,26,28,29)
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n/an/a 3n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin E (unknown origin)


Bioorg Med Chem Lett 18: 4442-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.027
BindingDB Entry DOI: 10.7270/Q24749PG
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM50263026
PNG
(CHEMBL478407 | N-(4-fluorophenyl)-4-(1-isopropyl-2...)
Show SMILES CC(C)n1c(C)ncc1-c1ccnc(Nc2ccc(F)cc2)n1
Show InChI InChI=1S/C17H18FN5/c1-11(2)23-12(3)20-10-16(23)15-8-9-19-17(22-15)21-14-6-4-13(18)5-7-14/h4-11H,1-3H3,(H,19,21,22)
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n/an/a 3n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin E (unknown origin)


Bioorg Med Chem Lett 18: 4442-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.027
BindingDB Entry DOI: 10.7270/Q24749PG
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM50263112
PNG
(1-(4-(4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imida...)
Show SMILES CC(C)n1c(C)ncc1-c1nc(Nc2ccc(cc2)N2CCN(CC2)C(=O)CO)ncc1F
Show InChI InChI=1S/C23H28FN7O2/c1-15(2)31-16(3)25-13-20(31)22-19(24)12-26-23(28-22)27-17-4-6-18(7-5-17)29-8-10-30(11-9-29)21(33)14-32/h4-7,12-13,15,32H,8-11,14H2,1-3H3,(H,26,27,28)
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n/an/a 6n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin E (unknown origin)


Bioorg Med Chem Lett 18: 4442-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.027
BindingDB Entry DOI: 10.7270/Q24749PG
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50236375
PNG
((S)-2-(4-(1-(3-fluorobenzyl)-1H-indazol-5-ylamino)...)
Show SMILES C[C@H](Oc1cccc2ncnc(Nc3ccc4n(Cc5cccc(F)c5)ncc4c3)c12)C(=O)N(C)C
Show InChI InChI=1S/C27H25FN6O2/c1-17(27(35)33(2)3)36-24-9-5-8-22-25(24)26(30-16-29-22)32-21-10-11-23-19(13-21)14-31-34(23)15-18-6-4-7-20(28)12-18/h4-14,16-17H,15H2,1-3H3,(H,29,30,32)/t17-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibition of human erbB2 autophosphorylation in MCF7 cells


Bioorg Med Chem Lett 18: 1799-803 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.035
BindingDB Entry DOI: 10.7270/Q23T9H0F
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50236373
PNG
((R)-2-(4-(1-(3-fluorobenzyl)-1H-indazol-5-ylamino)...)
Show SMILES C[C@@H](Oc1cccc2ncnc(Nc3ccc4n(Cc5cccc(F)c5)ncc4c3)c12)C(=O)N(C)C
Show InChI InChI=1S/C27H25FN6O2/c1-17(27(35)33(2)3)36-24-9-5-8-22-25(24)26(30-16-29-22)32-21-10-11-23-19(13-21)14-31-34(23)15-18-6-4-7-20(28)12-18/h4-14,16-17H,15H2,1-3H3,(H,29,30,32)/t17-/m1/s1
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n/an/a 8n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibition of human erbB2 autophosphorylation in MCF7 cells


Bioorg Med Chem Lett 18: 1799-803 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.035
BindingDB Entry DOI: 10.7270/Q23T9H0F
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50236370
PNG
((R)-N,N-dimethyl-2-(4-(1-(pyridin-2-ylmethyl)-1H-i...)
Show SMILES C[C@@H](Oc1cccc2ncnc(Nc3ccc4n(Cc5ccccn5)ncc4c3)c12)C(=O)N(C)C
Show InChI InChI=1S/C26H25N7O2/c1-17(26(34)32(2)3)35-23-9-6-8-21-24(23)25(29-16-28-21)31-19-10-11-22-18(13-19)14-30-33(22)15-20-7-4-5-12-27-20/h4-14,16-17H,15H2,1-3H3,(H,28,29,31)/t17-/m1/s1
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n/an/a 8n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibition of erbB2


Bioorg Med Chem Lett 18: 1799-803 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.035
BindingDB Entry DOI: 10.7270/Q23T9H0F
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM50263146
PNG
(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)...)
Show SMILES CC(C)n1c(C)ncc1-c1nc(Nc2ccc(cc2)N2CCOCC2)ncc1F
Show InChI InChI=1S/C21H25FN6O/c1-14(2)28-15(3)23-13-19(28)20-18(22)12-24-21(26-20)25-16-4-6-17(7-5-16)27-8-10-29-11-9-27/h4-7,12-14H,8-11H2,1-3H3,(H,24,25,26)
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n/an/a 8n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin E (unknown origin)


Bioorg Med Chem Lett 18: 4442-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.027
BindingDB Entry DOI: 10.7270/Q24749PG
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM50262981
PNG
(4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)-N-(4-met...)
Show SMILES COc1ccc(Nc2nccc(n2)-c2cnc(C)n2C(C)C)cc1
Show InChI InChI=1S/C18H21N5O/c1-12(2)23-13(3)20-11-17(23)16-9-10-19-18(22-16)21-14-5-7-15(24-4)8-6-14/h5-12H,1-4H3,(H,19,21,22)
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n/an/a 8n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin E (unknown origin)


Bioorg Med Chem Lett 18: 4442-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.027
BindingDB Entry DOI: 10.7270/Q24749PG
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM50263113
PNG
(4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)-N-(4-mor...)
Show SMILES CC(C)n1c(C)ncc1-c1ccnc(Nc2ccc(cc2)N2CCOCC2)n1
Show InChI InChI=1S/C21H26N6O/c1-15(2)27-16(3)23-14-20(27)19-8-9-22-21(25-19)24-17-4-6-18(7-5-17)26-10-12-28-13-11-26/h4-9,14-15H,10-13H2,1-3H3,(H,22,24,25)
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n/an/a 9n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin E (unknown origin)


Bioorg Med Chem Lett 18: 4442-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.027
BindingDB Entry DOI: 10.7270/Q24749PG
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50236381
PNG
((S)-1-morpholino-2-(4-(1-(thiazol-2-ylmethyl)-1H-i...)
Show SMILES C[C@H](Oc1cccc2ncnc(Nc3ccc4n(Cc5nccs5)ncc4c3)c12)C(=O)N1CCOCC1
Show InChI InChI=1S/C26H25N7O3S/c1-17(26(34)32-8-10-35-11-9-32)36-22-4-2-3-20-24(22)25(29-16-28-20)31-19-5-6-21-18(13-19)14-30-33(21)15-23-27-7-12-37-23/h2-7,12-14,16-17H,8-11,15H2,1H3,(H,28,29,31)/t17-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibition of human erbB2 autophosphorylation in MCF7 cells


Bioorg Med Chem Lett 18: 1799-803 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.035
BindingDB Entry DOI: 10.7270/Q23T9H0F
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM50263110
PNG
(2-(dimethylamino)-1-(4-(4-(4-(1-isopropyl-2-methyl...)
Show SMILES CC(C)n1c(C)ncc1-c1ccnc(Nc2ccc(cc2)N2CCN(CC2)C(=O)CN(C)C)n1
Show InChI InChI=1S/C25H34N8O/c1-18(2)33-19(3)27-16-23(33)22-10-11-26-25(29-22)28-20-6-8-21(9-7-20)31-12-14-32(15-13-31)24(34)17-30(4)5/h6-11,16,18H,12-15,17H2,1-5H3,(H,26,28,29)
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n/an/a 16n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin E (unknown origin)


Bioorg Med Chem Lett 18: 4442-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.027
BindingDB Entry DOI: 10.7270/Q24749PG
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM50263070
PNG
(2-hydroxy-1-(4-(4-(4-(1-isopropyl-2-methyl-1H-imid...)
Show SMILES CC(C)n1c(C)ncc1-c1ccnc(Nc2ccc(cc2)N2CCN(CC2)C(=O)CO)n1
Show InChI InChI=1S/C23H29N7O2/c1-16(2)30-17(3)25-14-21(30)20-8-9-24-23(27-20)26-18-4-6-19(7-5-18)28-10-12-29(13-11-28)22(32)15-31/h4-9,14,16,31H,10-13,15H2,1-3H3,(H,24,26,27)
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n/an/a 17n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin E (unknown origin)


Bioorg Med Chem Lett 18: 4442-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.027
BindingDB Entry DOI: 10.7270/Q24749PG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM50263071
PNG
((2S)-2-hydroxy-1-(4-(4-(4-(1-isopropyl-2-methyl-1H...)
Show SMILES CC(C)n1c(C)ncc1-c1ccnc(Nc2ccc(cc2)N2CCN(CC2)C(=O)[C@H](C)O)n1
Show InChI InChI=1S/C24H31N7O2/c1-16(2)31-18(4)26-15-22(31)21-9-10-25-24(28-21)27-19-5-7-20(8-6-19)29-11-13-30(14-12-29)23(33)17(3)32/h5-10,15-17,32H,11-14H2,1-4H3,(H,25,27,28)/t17-/m0/s1
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n/an/a 17n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin E (unknown origin)


Bioorg Med Chem Lett 18: 4442-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.027
BindingDB Entry DOI: 10.7270/Q24749PG
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50236368
PNG
((R)-2-(4-(1-(3-fluorobenzyl)-1H-indazol-5-ylamino)...)
Show SMILES C[C@@H](Oc1cccc2ncnc(Nc3ccc4n(Cc5cccc(F)c5)ncc4c3)c12)C(=O)N1CCOCC1
Show InChI InChI=1S/C29H27FN6O3/c1-19(29(37)35-10-12-38-13-11-35)39-26-7-3-6-24-27(26)28(32-18-31-24)34-23-8-9-25-21(15-23)16-33-36(25)17-20-4-2-5-22(30)14-20/h2-9,14-16,18-19H,10-13,17H2,1H3,(H,31,32,34)/t19-/m1/s1
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n/an/a 22n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibition of human erbB2 autophosphorylation in MCF7 cells


Bioorg Med Chem Lett 18: 1799-803 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.035
BindingDB Entry DOI: 10.7270/Q23T9H0F
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50229343
PNG
((R)-N,N-dimethyl-2-(4-(3-methyl-4-(6-methylpyridin...)
Show SMILES C[C@@H](Oc1cccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c12)C(=O)N(C)C
Show InChI InChI=1S/C26H27N5O3/c1-16-13-19(10-12-22(16)34-20-11-9-17(2)27-14-20)30-25-24-21(28-15-29-25)7-6-8-23(24)33-18(3)26(32)31(4)5/h6-15,18H,1-5H3,(H,28,29,30)/t18-/m1/s1
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n/an/a 23n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibition of human erbB2 autophosphorylation in MCF7 cells


Bioorg Med Chem Lett 18: 1799-803 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.035
BindingDB Entry DOI: 10.7270/Q23T9H0F
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM50262980
PNG
(CHEMBL476518 | N1-(4-(1-isopropyl-2-methyl-1H-imid...)
Show SMILES CC(C)n1c(C)ncc1-c1ccnc(Nc2ccc(cc2)N(C)C)n1
Show InChI InChI=1S/C19H24N6/c1-13(2)25-14(3)21-12-18(25)17-10-11-20-19(23-17)22-15-6-8-16(9-7-15)24(4)5/h6-13H,1-5H3,(H,20,22,23)
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n/an/a 24n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin E (unknown origin)


Bioorg Med Chem Lett 18: 4442-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.027
BindingDB Entry DOI: 10.7270/Q24749PG
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50236377
PNG
((S)-N,N-dimethyl-2-(4-(1-(thiazol-2-ylmethyl)-1H-i...)
Show SMILES C[C@H](Oc1cccc2ncnc(Nc3ccc4n(Cc5nccs5)ncc4c3)c12)C(=O)N(C)C
Show InChI InChI=1S/C24H23N7O2S/c1-15(24(32)30(2)3)33-20-6-4-5-18-22(20)23(27-14-26-18)29-17-7-8-19-16(11-17)12-28-31(19)13-21-25-9-10-34-21/h4-12,14-15H,13H2,1-3H3,(H,26,27,29)/t15-/m0/s1
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n/an/a 24n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibition of human erbB2 autophosphorylation in MCF7 cells


Bioorg Med Chem Lett 18: 1799-803 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.035
BindingDB Entry DOI: 10.7270/Q23T9H0F
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50236376
PNG
((R)-N,N-dimethyl-2-(4-(1-(thiazol-2-ylmethyl)-1H-i...)
Show SMILES C[C@@H](Oc1cccc2ncnc(Nc3ccc4n(Cc5nccs5)ncc4c3)c12)C(=O)N(C)C
Show InChI InChI=1S/C24H23N7O2S/c1-15(24(32)30(2)3)33-20-6-4-5-18-22(20)23(27-14-26-18)29-17-7-8-19-16(11-17)12-28-31(19)13-21-25-9-10-34-21/h4-12,14-15H,13H2,1-3H3,(H,26,27,29)/t15-/m1/s1
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n/an/a 26n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibition of human erbB2 autophosphorylation in MCF7 cells


Bioorg Med Chem Lett 18: 1799-803 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.035
BindingDB Entry DOI: 10.7270/Q23T9H0F
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50236383
PNG
((R)-2-(4-(1-(pyridin-2-ylmethyl)-1H-indazol-5-ylam...)
Show SMILES C[C@@H](Oc1cccc2ncnc(Nc3ccc4n(Cc5ccccn5)ncc4c3)c12)C(N)=O
Show InChI InChI=1S/C24H21N7O2/c1-15(23(25)32)33-21-7-4-6-19-22(21)24(28-14-27-19)30-17-8-9-20-16(11-17)12-29-31(20)13-18-5-2-3-10-26-18/h2-12,14-15H,13H2,1H3,(H2,25,32)(H,27,28,30)/t15-/m1/s1
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n/an/a 32n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibition of human erbB2 autophosphorylation in MCF7 cells


Bioorg Med Chem Lett 18: 1799-803 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.035
BindingDB Entry DOI: 10.7270/Q23T9H0F
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50236369
PNG
((R)-1-morpholino-2-(4-(1-(thiazol-2-ylmethyl)-1H-i...)
Show SMILES C[C@@H](Oc1cccc2ncnc(Nc3ccc4n(Cc5nccs5)ncc4c3)c12)C(=O)N1CCOCC1
Show InChI InChI=1S/C26H25N7O3S/c1-17(26(34)32-8-10-35-11-9-32)36-22-4-2-3-20-24(22)25(29-16-28-20)31-19-5-6-21-18(13-19)14-30-33(21)15-23-27-7-12-37-23/h2-7,12-14,16-17H,8-11,15H2,1H3,(H,28,29,31)/t17-/m1/s1
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n/an/a 43n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibition of human erbB2 autophosphorylation in MCF7 cells


Bioorg Med Chem Lett 18: 1799-803 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.035
BindingDB Entry DOI: 10.7270/Q23T9H0F
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM50263149
PNG
((2S)-1-(4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imi...)
Show SMILES CC(C)n1c(C)ncc1-c1nc(Nc2ccc(cc2)N2CCC[C@H]2C(=O)N(C)C)ncc1F
Show InChI InChI=1S/C24H30FN7O/c1-15(2)32-16(3)26-14-21(32)22-19(25)13-27-24(29-22)28-17-8-10-18(11-9-17)31-12-6-7-20(31)23(33)30(4)5/h8-11,13-15,20H,6-7,12H2,1-5H3,(H,27,28,29)/t20-/m0/s1
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n/an/a 46n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin E (unknown origin)


Bioorg Med Chem Lett 18: 4442-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.027
BindingDB Entry DOI: 10.7270/Q24749PG
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50236378
PNG
((R)-1-morpholino-2-(4-(1-(pyridin-2-ylmethyl)-1H-i...)
Show SMILES C[C@@H](Oc1cccc2ncnc(Nc3ccc4n(Cc5ccccn5)ncc4c3)c12)C(=O)N1CCOCC1
Show InChI InChI=1S/C28H27N7O3/c1-19(28(36)34-11-13-37-14-12-34)38-25-7-4-6-23-26(25)27(31-18-30-23)33-21-8-9-24-20(15-21)16-32-35(24)17-22-5-2-3-10-29-22/h2-10,15-16,18-19H,11-14,17H2,1H3,(H,30,31,33)/t19-/m1/s1
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n/an/a 51n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibition of human erbB2 autophosphorylation in MCF7 cells


Bioorg Med Chem Lett 18: 1799-803 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.035
BindingDB Entry DOI: 10.7270/Q23T9H0F
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50236384
PNG
((R)-2-(4-(1-(3-fluorobenzyl)-1H-indazol-5-ylamino)...)
Show SMILES CNC(=O)[C@@H](C)Oc1cccc2ncnc(Nc3ccc4n(Cc5cccc(F)c5)ncc4c3)c12
Show InChI InChI=1S/C26H23FN6O2/c1-16(26(34)28-2)35-23-8-4-7-21-24(23)25(30-15-29-21)32-20-9-10-22-18(12-20)13-31-33(22)14-17-5-3-6-19(27)11-17/h3-13,15-16H,14H2,1-2H3,(H,28,34)(H,29,30,32)/t16-/m1/s1
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n/an/a 57n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibition of human erbB2 autophosphorylation in MCF7 cells


Bioorg Med Chem Lett 18: 1799-803 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.035
BindingDB Entry DOI: 10.7270/Q23T9H0F
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50236372
PNG
((R)-N-methyl-2-(4-(1-(pyridin-2-ylmethyl)-1H-indaz...)
Show SMILES CNC(=O)[C@@H](C)Oc1cccc2ncnc(Nc3ccc4n(Cc5ccccn5)ncc4c3)c12
Show InChI InChI=1S/C25H23N7O2/c1-16(25(33)26-2)34-22-8-5-7-20-23(22)24(29-15-28-20)31-18-9-10-21-17(12-18)13-30-32(21)14-19-6-3-4-11-27-19/h3-13,15-16H,14H2,1-2H3,(H,26,33)(H,28,29,31)/t16-/m1/s1
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n/an/a 59n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibition of human erbB2 autophosphorylation in MCF7 cells


Bioorg Med Chem Lett 18: 1799-803 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.035
BindingDB Entry DOI: 10.7270/Q23T9H0F
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50236367
PNG
((S)-N,N-dimethyl-2-(4-(1-(pyridin-2-ylmethyl)-1H-i...)
Show SMILES C[C@H](Oc1cccc2ncnc(Nc3ccc4n(Cc5ccccn5)ncc4c3)c12)C(=O)N(C)C
Show InChI InChI=1S/C26H25N7O2/c1-17(26(34)32(2)3)35-23-9-6-8-21-24(23)25(29-16-28-21)31-19-10-11-22-18(13-19)14-30-33(22)15-20-7-4-5-12-27-20/h4-14,16-17H,15H2,1-3H3,(H,28,29,31)/t17-/m0/s1
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n/an/a 80n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibition of human erbB2 autophosphorylation in MCF7 cells


Bioorg Med Chem Lett 18: 1799-803 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.035
BindingDB Entry DOI: 10.7270/Q23T9H0F
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50236370
PNG
((R)-N,N-dimethyl-2-(4-(1-(pyridin-2-ylmethyl)-1H-i...)
Show SMILES C[C@@H](Oc1cccc2ncnc(Nc3ccc4n(Cc5ccccn5)ncc4c3)c12)C(=O)N(C)C
Show InChI InChI=1S/C26H25N7O2/c1-17(26(34)32(2)3)35-23-9-6-8-21-24(23)25(29-16-28-21)31-19-10-11-22-18(13-19)14-30-33(22)15-20-7-4-5-12-27-20/h4-14,16-17H,15H2,1-3H3,(H,28,29,31)/t17-/m1/s1
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n/an/a 90n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibition of human erbB2 autophosphorylation in MCF7 cells


Bioorg Med Chem Lett 18: 1799-803 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.035
BindingDB Entry DOI: 10.7270/Q23T9H0F
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50236387
PNG
((S)-N,N-dimethyl-2-(4-(1-(thiazol-4-ylmethyl)-1H-i...)
Show SMILES C[C@H](Oc1cccc2ncnc(Nc3ccc4n(Cc5cscn5)ncc4c3)c12)C(=O)N(C)C
Show InChI InChI=1S/C24H23N7O2S/c1-15(24(32)30(2)3)33-21-6-4-5-19-22(21)23(26-13-25-19)29-17-7-8-20-16(9-17)10-28-31(20)11-18-12-34-14-27-18/h4-10,12-15H,11H2,1-3H3,(H,25,26,29)/t15-/m0/s1
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n/an/a 130n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibition of human erbB2 autophosphorylation in MCF7 cells


Bioorg Med Chem Lett 18: 1799-803 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.035
BindingDB Entry DOI: 10.7270/Q23T9H0F
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50236379
PNG
((R)-2-(4-(1-(thiazol-4-ylmethyl)-1H-indazol-5-ylam...)
Show SMILES C[C@@H](Oc1cccc2ncnc(Nc3ccc4n(Cc5cscn5)ncc4c3)c12)C(N)=O
Show InChI InChI=1S/C22H19N7O2S/c1-13(21(23)30)31-19-4-2-3-17-20(19)22(25-11-24-17)28-15-5-6-18-14(7-15)8-27-29(18)9-16-10-32-12-26-16/h2-8,10-13H,9H2,1H3,(H2,23,30)(H,24,25,28)/t13-/m1/s1
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n/an/a 140n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibition of human erbB2 autophosphorylation in MCF7 cells


Bioorg Med Chem Lett 18: 1799-803 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.035
BindingDB Entry DOI: 10.7270/Q23T9H0F
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50236371
PNG
((S)-1-morpholino-2-(4-(1-(pyridin-2-ylmethyl)-1H-i...)
Show SMILES C[C@H](Oc1cccc2ncnc(Nc3ccc4n(Cc5ccccn5)ncc4c3)c12)C(=O)N1CCOCC1
Show InChI InChI=1S/C28H27N7O3/c1-19(28(36)34-11-13-37-14-12-34)38-25-7-4-6-23-26(25)27(31-18-30-23)33-21-8-9-24-20(15-21)16-32-35(24)17-22-5-2-3-10-29-22/h2-10,15-16,18-19H,11-14,17H2,1H3,(H,30,31,33)/t19-/m0/s1
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n/an/a 140n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibition of human erbB2 autophosphorylation in MCF7 cells


Bioorg Med Chem Lett 18: 1799-803 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.035
BindingDB Entry DOI: 10.7270/Q23T9H0F
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50236380
PNG
((R)-1-morpholino-2-(4-(1-(thiazol-4-ylmethyl)-1H-i...)
Show SMILES C[C@@H](Oc1cccc2ncnc(Nc3ccc4n(Cc5cscn5)ncc4c3)c12)C(=O)N1CCOCC1
Show InChI InChI=1S/C26H25N7O3S/c1-17(26(34)32-7-9-35-10-8-32)36-23-4-2-3-21-24(23)25(28-15-27-21)31-19-5-6-22-18(11-19)12-30-33(22)13-20-14-37-16-29-20/h2-6,11-12,14-17H,7-10,13H2,1H3,(H,27,28,31)/t17-/m1/s1
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n/an/a 160n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibition of human erbB2 autophosphorylation in MCF7 cells


Bioorg Med Chem Lett 18: 1799-803 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.035
BindingDB Entry DOI: 10.7270/Q23T9H0F
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50236370
PNG
((R)-N,N-dimethyl-2-(4-(1-(pyridin-2-ylmethyl)-1H-i...)
Show SMILES C[C@@H](Oc1cccc2ncnc(Nc3ccc4n(Cc5ccccn5)ncc4c3)c12)C(=O)N(C)C
Show InChI InChI=1S/C26H25N7O2/c1-17(26(34)32(2)3)35-23-9-6-8-21-24(23)25(29-16-28-21)31-19-10-11-22-18(13-19)14-30-33(22)15-20-7-4-5-12-27-20/h4-14,16-17H,15H2,1-3H3,(H,28,29,31)/t17-/m1/s1
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n/an/a 180n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem Lett 18: 1799-803 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.035
BindingDB Entry DOI: 10.7270/Q23T9H0F
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50236374
PNG
((R)-N,N-dimethyl-2-(4-(1-(thiazol-4-ylmethyl)-1H-i...)
Show SMILES C[C@@H](Oc1cccc2ncnc(Nc3ccc4n(Cc5cscn5)ncc4c3)c12)C(=O)N(C)C
Show InChI InChI=1S/C24H23N7O2S/c1-15(24(32)30(2)3)33-21-6-4-5-19-22(21)23(26-13-25-19)29-17-7-8-20-16(9-17)10-28-31(20)11-18-12-34-14-27-18/h4-10,12-15H,11H2,1-3H3,(H,25,26,29)/t15-/m1/s1
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n/an/a 230n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibition of human erbB2 autophosphorylation in MCF7 cells


Bioorg Med Chem Lett 18: 1799-803 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.035
BindingDB Entry DOI: 10.7270/Q23T9H0F
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50236388
PNG
((R)-N-methyl-2-(4-(1-(thiazol-2-ylmethyl)-1H-indaz...)
Show SMILES CNC(=O)[C@@H](C)Oc1cccc2ncnc(Nc3ccc4n(Cc5nccs5)ncc4c3)c12
Show InChI InChI=1S/C23H21N7O2S/c1-14(23(31)24-2)32-19-5-3-4-17-21(19)22(27-13-26-17)29-16-6-7-18-15(10-16)11-28-30(18)12-20-25-8-9-33-20/h3-11,13-14H,12H2,1-2H3,(H,24,31)(H,26,27,29)/t14-/m1/s1
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n/an/a 240n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibition of human erbB2 autophosphorylation in MCF7 cells


Bioorg Med Chem Lett 18: 1799-803 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.035
BindingDB Entry DOI: 10.7270/Q23T9H0F
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50236369
PNG
((R)-1-morpholino-2-(4-(1-(thiazol-2-ylmethyl)-1H-i...)
Show SMILES C[C@@H](Oc1cccc2ncnc(Nc3ccc4n(Cc5nccs5)ncc4c3)c12)C(=O)N1CCOCC1
Show InChI InChI=1S/C26H25N7O3S/c1-17(26(34)32-8-10-35-11-9-32)36-22-4-2-3-20-24(22)25(29-16-28-20)31-19-5-6-21-18(13-19)14-30-33(21)15-23-27-7-12-37-23/h2-7,12-14,16-17H,8-11,15H2,1H3,(H,28,29,31)/t17-/m1/s1
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n/an/a 366n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibition of EGF-stimulated human EGFR autophosphorylation in KB cells


Bioorg Med Chem Lett 18: 1799-803 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.035
BindingDB Entry DOI: 10.7270/Q23T9H0F
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50263029
PNG
(4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)-N-(4-(4-...)
Show SMILES CC(C)n1c(C)ncc1-c1ccnc(Nc2ccc(cc2)N2CCN(CC2)S(C)(=O)=O)n1
Show InChI InChI=1S/C22H29N7O2S/c1-16(2)29-17(3)24-15-21(29)20-9-10-23-22(26-20)25-18-5-7-19(8-6-18)27-11-13-28(14-12-27)32(4,30)31/h5-10,15-16H,11-14H2,1-4H3,(H,23,25,26)
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n/an/a 5.50E+3n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 18: 4442-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.027
BindingDB Entry DOI: 10.7270/Q24749PG
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50263069
PNG
(4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)-N-(4-(4-...)
Show SMILES COCCS(=O)(=O)N1CCN(CC1)c1ccc(Nc2nccc(n2)-c2cnc(C)n2C(C)C)cc1
Show InChI InChI=1S/C24H33N7O3S/c1-18(2)31-19(3)26-17-23(31)22-9-10-25-24(28-22)27-20-5-7-21(8-6-20)29-11-13-30(14-12-29)35(32,33)16-15-34-4/h5-10,17-18H,11-16H2,1-4H3,(H,25,27,28)
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n/an/a 8.40E+3n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 18: 4442-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.027
BindingDB Entry DOI: 10.7270/Q24749PG
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50263146
PNG
(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)...)
Show SMILES CC(C)n1c(C)ncc1-c1nc(Nc2ccc(cc2)N2CCOCC2)ncc1F
Show InChI InChI=1S/C21H25FN6O/c1-14(2)28-15(3)23-13-19(28)20-18(22)12-24-21(26-20)25-16-4-6-17(7-5-16)27-8-10-29-11-9-27/h4-7,12-14H,8-11H2,1-3H3,(H,24,25,26)
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n/an/a 1.10E+4n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 18: 4442-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.027
BindingDB Entry DOI: 10.7270/Q24749PG
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50263068
PNG
(CHEMBL477785 | N-(4-(4-(2-(dimethylamino)ethylsulf...)
Show SMILES CC(C)n1c(C)ncc1-c1ccnc(Nc2ccc(cc2)N2CCN(CC2)S(=O)(=O)CCN(C)C)n1
Show InChI InChI=1S/C25H36N8O2S/c1-19(2)33-20(3)27-18-24(33)23-10-11-26-25(29-23)28-21-6-8-22(9-7-21)31-12-14-32(15-13-31)36(34,35)17-16-30(4)5/h6-11,18-19H,12-17H2,1-5H3,(H,26,28,29)
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n/an/a 1.80E+4n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 18: 4442-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.027
BindingDB Entry DOI: 10.7270/Q24749PG
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50263112
PNG
(1-(4-(4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imida...)
Show SMILES CC(C)n1c(C)ncc1-c1nc(Nc2ccc(cc2)N2CCN(CC2)C(=O)CO)ncc1F
Show InChI InChI=1S/C23H28FN7O2/c1-15(2)31-16(3)25-13-20(31)22-19(24)12-26-23(28-22)27-17-4-6-18(7-5-17)29-8-10-30(11-9-29)21(33)14-32/h4-7,12-13,15,32H,8-11,14H2,1-3H3,(H,26,27,28)
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n/an/a 1.80E+4n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 18: 4442-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.027
BindingDB Entry DOI: 10.7270/Q24749PG
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50263070
PNG
(2-hydroxy-1-(4-(4-(4-(1-isopropyl-2-methyl-1H-imid...)
Show SMILES CC(C)n1c(C)ncc1-c1ccnc(Nc2ccc(cc2)N2CCN(CC2)C(=O)CO)n1
Show InChI InChI=1S/C23H29N7O2/c1-16(2)30-17(3)25-14-21(30)20-8-9-24-23(27-20)26-18-4-6-19(7-5-18)28-10-12-29(13-11-28)22(32)15-31/h4-9,14,16,31H,10-13,15H2,1-3H3,(H,24,26,27)
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n/an/a>2.40E+4n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 18: 4442-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.027
BindingDB Entry DOI: 10.7270/Q24749PG
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50263071
PNG
((2S)-2-hydroxy-1-(4-(4-(4-(1-isopropyl-2-methyl-1H...)
Show SMILES CC(C)n1c(C)ncc1-c1ccnc(Nc2ccc(cc2)N2CCN(CC2)C(=O)[C@H](C)O)n1
Show InChI InChI=1S/C24H31N7O2/c1-16(2)31-18(4)26-15-22(31)21-9-10-25-24(28-21)27-19-5-7-20(8-6-19)29-11-13-30(14-12-29)23(33)17(3)32/h5-10,15-17,32H,11-14H2,1-4H3,(H,25,27,28)/t17-/m0/s1
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n/an/a>2.40E+4n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 18: 4442-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.027
BindingDB Entry DOI: 10.7270/Q24749PG
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50236370
PNG
((R)-N,N-dimethyl-2-(4-(1-(pyridin-2-ylmethyl)-1H-i...)
Show SMILES C[C@@H](Oc1cccc2ncnc(Nc3ccc4n(Cc5ccccn5)ncc4c3)c12)C(=O)N(C)C
Show InChI InChI=1S/C26H25N7O2/c1-17(26(34)32(2)3)35-23-9-6-8-21-24(23)25(29-16-28-21)31-19-10-11-22-18(13-19)14-30-33(22)15-20-7-4-5-12-27-20/h4-14,16-17H,15H2,1-3H3,(H,28,29,31)/t17-/m1/s1
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n/an/a 2.50E+4n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 18: 1799-803 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.035
BindingDB Entry DOI: 10.7270/Q23T9H0F
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50263110
PNG
(2-(dimethylamino)-1-(4-(4-(4-(1-isopropyl-2-methyl...)
Show SMILES CC(C)n1c(C)ncc1-c1ccnc(Nc2ccc(cc2)N2CCN(CC2)C(=O)CN(C)C)n1
Show InChI InChI=1S/C25H34N8O/c1-18(2)33-19(3)27-16-23(33)22-10-11-26-25(29-22)28-20-6-8-21(9-7-20)31-12-14-32(15-13-31)24(34)17-30(4)5/h6-11,16,18H,12-15,17H2,1-5H3,(H,26,28,29)
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n/an/a>3.20E+4n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 18: 4442-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.027
BindingDB Entry DOI: 10.7270/Q24749PG
More data for this
Ligand-Target Pair