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Compile Data Set for Download or QSAR

Found 528 hits with Last Name = 'hornberger' and Initial = 'kr'   
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 PLK1


(Homo sapiens (Human))
BDBM28206
PNG
(3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-(5,6-dimethoxy...)
Show SMILES COc1cc2ncn(-c3cc(O[C@H](C)c4ccccc4Cl)c(s3)C(N)=O)c2cc1OC
Show InChI InChI=1S/C22H20ClN3O4S/c1-12(13-6-4-5-7-14(13)23)30-19-10-20(31-21(19)22(24)27)26-11-25-15-8-17(28-2)18(29-3)9-16(15)26/h4-12H,1-3H3,(H2,24,27)/t12-/m1/s1
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n/an/a 0.800n/an/an/an/a7.222



GSK



Assay Description
The compound inhibitory activity was determined by incubation with purified PLK enzyme and biotinylated peptide substrate in the presence ATP/[gamma-...


Bioorg Med Chem Lett 19: 1694-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.094
BindingDB Entry DOI: 10.7270/Q2319T6X
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM28210
PNG
(3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-{6-[(2S)-2,3-d...)
Show SMILES C[C@@H](Oc1cc(sc1C(N)=O)-n1cnc2ccc(OC[C@@H](O)CO)cc12)c1ccccc1Cl
Show InChI InChI=1S/C23H22ClN3O5S/c1-13(16-4-2-3-5-17(16)24)32-20-9-21(33-22(20)23(25)30)27-12-26-18-7-6-15(8-19(18)27)31-11-14(29)10-28/h2-9,12-14,28-29H,10-11H2,1H3,(H2,25,30)/t13-,14+/m1/s1
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n/an/a 1n/an/an/an/a7.222



GSK



Assay Description
The compound inhibitory activity was determined by incubation with purified PLK enzyme and biotinylated peptide substrate in the presence ATP/[gamma-...


Bioorg Med Chem Lett 19: 1694-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.094
BindingDB Entry DOI: 10.7270/Q2319T6X
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM28208
PNG
(3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-(6-methoxy-1H-...)
Show SMILES COc1ccc2ncn(-c3cc(O[C@H](C)c4ccccc4Cl)c(s3)C(N)=O)c2c1
Show InChI InChI=1S/C21H18ClN3O3S/c1-12(14-5-3-4-6-15(14)22)28-18-10-19(29-20(18)21(23)26)25-11-24-16-8-7-13(27-2)9-17(16)25/h3-12H,1-2H3,(H2,23,26)/t12-/m1/s1
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n/an/a 1n/an/an/an/a7.222



GSK



Assay Description
The compound inhibitory activity was determined by incubation with purified PLK enzyme and biotinylated peptide substrate in the presence ATP/[gamma-...


Bioorg Med Chem Lett 19: 1694-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.094
BindingDB Entry DOI: 10.7270/Q2319T6X
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM28178
PNG
(3-[(2-chlorophenyl)methoxy]-5-(5,6-dimethoxy-1H-1,...)
Show SMILES COc1cc2ncn(-c3cc(OCc4ccccc4Cl)c(s3)C(N)=O)c2cc1OC
Show InChI InChI=1S/C21H18ClN3O4S/c1-27-16-7-14-15(8-17(16)28-2)25(11-24-14)19-9-18(20(30-19)21(23)26)29-10-12-5-3-4-6-13(12)22/h3-9,11H,10H2,1-2H3,(H2,23,26)
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n/an/a 2n/an/an/an/a7.222



GSK



Assay Description
The compound inhibitory activity was determined by incubation with purified PLK enzyme and biotinylated peptide substrate in the presence ATP/[gamma-...


Bioorg Med Chem Lett 19: 1694-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.094
BindingDB Entry DOI: 10.7270/Q2319T6X
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM28217
PNG
(3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-{6-[(1-methylp...)
Show SMILES C[C@@H](Oc1cc(sc1C(N)=O)-n1cnc2ccc(OC3CCN(C)CC3)cc12)c1ccccc1Cl
Show InChI InChI=1S/C26H27ClN4O3S/c1-16(19-5-3-4-6-20(19)27)33-23-14-24(35-25(23)26(28)32)31-15-29-21-8-7-18(13-22(21)31)34-17-9-11-30(2)12-10-17/h3-8,13-17H,9-12H2,1-2H3,(H2,28,32)/t16-/m1/s1
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n/an/a 2n/an/an/an/a7.222



GSK



Assay Description
The compound inhibitory activity was determined by incubation with purified PLK enzyme and biotinylated peptide substrate in the presence ATP/[gamma-...


Bioorg Med Chem Lett 19: 1694-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.094
BindingDB Entry DOI: 10.7270/Q2319T6X
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM28216
PNG
(5-{6-[(1-methylpiperidin-4-yl)oxy]-1H-1,3-benzodia...)
Show SMILES C[C@@H](Oc1cc(sc1C(N)=O)-n1cnc2ccc(OC3CCN(C)CC3)cc12)c1ccccc1C(F)(F)F
Show InChI InChI=1S/C27H27F3N4O3S/c1-16(19-5-3-4-6-20(19)27(28,29)30)36-23-14-24(38-25(23)26(31)35)34-15-32-21-8-7-18(13-22(21)34)37-17-9-11-33(2)12-10-17/h3-8,13-17H,9-12H2,1-2H3,(H2,31,35)/t16-/m1/s1
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n/an/a 2n/an/an/an/a7.222



GSK



Assay Description
The compound inhibitory activity was determined by incubation with purified PLK enzyme and biotinylated peptide substrate in the presence ATP/[gamma-...


Bioorg Med Chem Lett 19: 1694-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.094
BindingDB Entry DOI: 10.7270/Q2319T6X
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM28209
PNG
(5-(6-methoxy-1H-1,3-benzodiazol-1-yl)-3-[(1R)-1-[2...)
Show SMILES COc1ccc2ncn(-c3cc(O[C@H](C)c4ccccc4C(F)(F)F)c(s3)C(N)=O)c2c1
Show InChI InChI=1S/C22H18F3N3O3S/c1-12(14-5-3-4-6-15(14)22(23,24)25)31-18-10-19(32-20(18)21(26)29)28-11-27-16-8-7-13(30-2)9-17(16)28/h3-12H,1-2H3,(H2,26,29)/t12-/m1/s1
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n/an/a 3n/an/an/an/a7.222



GSK



Assay Description
The compound inhibitory activity was determined by incubation with purified PLK enzyme and biotinylated peptide substrate in the presence ATP/[gamma-...


Bioorg Med Chem Lett 19: 1694-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.094
BindingDB Entry DOI: 10.7270/Q2319T6X
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM28218
PNG
(3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-(6-{[(4S)-1-me...)
Show SMILES C[C@@H](Oc1cc(sc1C(N)=O)-n1cnc2ccc(O[C@H]3CCCN(C)CC3)cc12)c1ccccc1Cl
Show InChI InChI=1S/C27H29ClN4O3S/c1-17(20-7-3-4-8-21(20)28)34-24-15-25(36-26(24)27(29)33)32-16-30-22-10-9-19(14-23(22)32)35-18-6-5-12-31(2)13-11-18/h3-4,7-10,14-18H,5-6,11-13H2,1-2H3,(H2,29,33)/t17-,18+/m1/s1
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n/an/a 3n/an/an/an/a7.222



GSK



Assay Description
The compound inhibitory activity was determined by incubation with purified PLK enzyme and biotinylated peptide substrate in the presence ATP/[gamma-...


Bioorg Med Chem Lett 19: 1694-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.094
BindingDB Entry DOI: 10.7270/Q2319T6X
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM28215
PNG
(5-[6-(piperidin-4-yloxy)-1H-1,3-benzodiazol-1-yl]-...)
Show SMILES C[C@@H](Oc1cc(sc1C(N)=O)-n1cnc2ccc(OC3CCNCC3)cc12)c1ccccc1C(F)(F)F
Show InChI InChI=1S/C26H25F3N4O3S/c1-15(18-4-2-3-5-19(18)26(27,28)29)35-22-13-23(37-24(22)25(30)34)33-14-32-20-7-6-17(12-21(20)33)36-16-8-10-31-11-9-16/h2-7,12-16,31H,8-11H2,1H3,(H2,30,34)/t15-/m1/s1
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n/an/a 3n/an/an/an/a7.222



GSK



Assay Description
The compound inhibitory activity was determined by incubation with purified PLK enzyme and biotinylated peptide substrate in the presence ATP/[gamma-...


Bioorg Med Chem Lett 19: 1694-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.094
BindingDB Entry DOI: 10.7270/Q2319T6X
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM28212
PNG
(3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-{6-[(2S)-2-hyd...)
Show SMILES C[C@@H](Oc1cc(sc1C(N)=O)-n1cnc2ccc(OC[C@@H](O)CN3CCCC3)cc12)c1ccccc1Cl
Show InChI InChI=1S/C27H29ClN4O4S/c1-17(20-6-2-3-7-21(20)28)36-24-13-25(37-26(24)27(29)34)32-16-30-22-9-8-19(12-23(22)32)35-15-18(33)14-31-10-4-5-11-31/h2-3,6-9,12-13,16-18,33H,4-5,10-11,14-15H2,1H3,(H2,29,34)/t17-,18+/m1/s1
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n/an/a 3n/an/an/an/a7.222



GSK



Assay Description
The compound inhibitory activity was determined by incubation with purified PLK enzyme and biotinylated peptide substrate in the presence ATP/[gamma-...


Bioorg Med Chem Lett 19: 1694-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.094
BindingDB Entry DOI: 10.7270/Q2319T6X
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))
BDBM336943
PNG
(US9745289, Compound 59A | US9745289, Compound 59B)
Show SMILES Cc1cncc(c1)C1COc2c(O1)cccc2C(N)=O
Show InChI InChI=1S/C15H14N2O3/c1-9-5-10(7-17-6-9)13-8-19-14-11(15(16)18)3-2-4-12(14)20-13/h2-7,13H,8H2,1H3,(H2,16,18)
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n/an/a 4n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...


US Patent US9745289 (2017)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM28219
PNG
(3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-(6-{[(4R)-1-me...)
Show SMILES C[C@@H](Oc1cc(sc1C(N)=O)-n1cnc2ccc(O[C@@H]3CCCN(C)CC3)cc12)c1ccccc1Cl
Show InChI InChI=1S/C27H29ClN4O3S/c1-17(20-7-3-4-8-21(20)28)34-24-15-25(36-26(24)27(29)33)32-16-30-22-10-9-19(14-23(22)32)35-18-6-5-12-31(2)13-11-18/h3-4,7-10,14-18H,5-6,11-13H2,1-2H3,(H2,29,33)/t17-,18-/m1/s1
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n/an/a 4n/an/an/an/a7.222



GSK



Assay Description
The compound inhibitory activity was determined by incubation with purified PLK enzyme and biotinylated peptide substrate in the presence ATP/[gamma-...


Bioorg Med Chem Lett 19: 1694-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.094
BindingDB Entry DOI: 10.7270/Q2319T6X
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM28211
PNG
(3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-{6-[3-(dimethy...)
Show SMILES C[C@@H](Oc1cc(sc1C(N)=O)-n1cnc2ccc(OCCCN(C)C)cc12)c1ccccc1Cl
Show InChI InChI=1S/C25H27ClN4O3S/c1-16(18-7-4-5-8-19(18)26)33-22-14-23(34-24(22)25(27)31)30-15-28-20-10-9-17(13-21(20)30)32-12-6-11-29(2)3/h4-5,7-10,13-16H,6,11-12H2,1-3H3,(H2,27,31)/t16-/m1/s1
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n/an/a 4n/an/an/an/a7.222



GSK



Assay Description
The compound inhibitory activity was determined by incubation with purified PLK enzyme and biotinylated peptide substrate in the presence ATP/[gamma-...


Bioorg Med Chem Lett 19: 1694-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.094
BindingDB Entry DOI: 10.7270/Q2319T6X
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7 interacting protein 1


(Homo sapiens (Human))
BDBM50438224
PNG
(CHEMBL2407759)
Show SMILES CC(=O)N1CCC(CC1)n1cc(cn1)-c1cnc(N)c2oc(cc12)-c1cccc2nnsc12
Show InChI InChI=1S/C23H21N7O2S/c1-13(31)29-7-5-15(6-8-29)30-12-14(10-26-30)18-11-25-23(24)21-17(18)9-20(32-21)16-3-2-4-19-22(16)33-28-27-19/h2-4,9-12,15H,5-8H2,1H3,(H2,24,25)
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n/an/a 4n/an/an/an/an/an/a



OSI Pharmaceuticals LLC

Curated by ChEMBL


Assay Description
Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP


Bioorg Med Chem Lett 23: 4517-22 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.053
BindingDB Entry DOI: 10.7270/Q2ZK5J2K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))
BDBM336914
PNG
(US9745289, Compound 45A | US9745289, Compound 45B)
Show SMILES CCOc1cncc(c1)C1COc2c(O1)cccc2C(N)=O
Show InChI InChI=1S/C16H16N2O4/c1-2-20-11-6-10(7-18-8-11)14-9-21-15-12(16(17)19)4-3-5-13(15)22-14/h3-8,14H,2,9H2,1H3,(H2,17,19)
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n/an/a 5n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...


US Patent US9745289 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))
BDBM336866
PNG
(US9745289, Compound 21A | US9745289, Compound 21B)
Show SMILES Cc1c(F)cncc1C1COc2c(O1)cccc2C(N)=O
Show InChI InChI=1S/C15H13FN2O3/c1-8-10(5-18-6-11(8)16)13-7-20-14-9(15(17)19)3-2-4-12(14)21-13/h2-6,13H,7H2,1H3,(H2,17,19)
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n/an/a 5n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...


US Patent US9745289 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))
BDBM336900
PNG
(US9745289, Compound 38A | US9745289, Compound 38B)
Show SMILES CC(=O)N1CCC(CC1)Oc1cncc(c1)C1COc2c(O1)cccc2C#N
Show InChI InChI=1S/C21H21N3O4/c1-14(25)24-7-5-17(6-8-24)27-18-9-16(11-23-12-18)20-13-26-21-15(10-22)3-2-4-19(21)28-20/h2-4,9,11-12,17,20H,5-8,13H2,1H3
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n/an/a 6n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...


US Patent US9745289 (2017)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK3


(Homo sapiens (Human))
BDBM28206
PNG
(3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-(5,6-dimethoxy...)
Show SMILES COc1cc2ncn(-c3cc(O[C@H](C)c4ccccc4Cl)c(s3)C(N)=O)c2cc1OC
Show InChI InChI=1S/C22H20ClN3O4S/c1-12(13-6-4-5-7-14(13)23)30-19-10-20(31-21(19)22(24)27)26-11-25-15-8-17(28-2)18(29-3)9-16(15)26/h4-12H,1-3H3,(H2,24,27)/t12-/m1/s1
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n/an/a 6n/an/an/an/a7.222



GSK



Assay Description
The compound inhibitory activity was determined by incubation with purified PLK enzyme and biotinylated peptide substrate in the presence ATP/[gamma-...


Bioorg Med Chem Lett 19: 1694-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.094
BindingDB Entry DOI: 10.7270/Q2319T6X
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM28214
PNG
(3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-{6-[(1-methylp...)
Show SMILES C[C@@H](Oc1cc(sc1C(N)=O)-n1cnc2ccc(OCC3CCN(C)CC3)cc12)c1ccccc1Cl
Show InChI InChI=1S/C27H29ClN4O3S/c1-17(20-5-3-4-6-21(20)28)35-24-14-25(36-26(24)27(29)33)32-16-30-22-8-7-19(13-23(22)32)34-15-18-9-11-31(2)12-10-18/h3-8,13-14,16-18H,9-12,15H2,1-2H3,(H2,29,33)/t17-/m1/s1
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n/an/a 6n/an/an/an/a7.222



GSK



Assay Description
The compound inhibitory activity was determined by incubation with purified PLK enzyme and biotinylated peptide substrate in the presence ATP/[gamma-...


Bioorg Med Chem Lett 19: 1694-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.094
BindingDB Entry DOI: 10.7270/Q2319T6X
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM28213
PNG
(5-{6-[(1-methylpiperidin-4-yl)methoxy]-1H-1,3-benz...)
Show SMILES C[C@@H](Oc1cc(sc1C(N)=O)-n1cnc2ccc(OCC3CCN(C)CC3)cc12)c1ccccc1C(F)(F)F
Show InChI InChI=1S/C28H29F3N4O3S/c1-17(20-5-3-4-6-21(20)28(29,30)31)38-24-14-25(39-26(24)27(32)36)35-16-33-22-8-7-19(13-23(22)35)37-15-18-9-11-34(2)12-10-18/h3-8,13-14,16-18H,9-12,15H2,1-2H3,(H2,32,36)/t17-/m1/s1
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n/an/a 7n/an/an/an/a7.222



GSK



Assay Description
The compound inhibitory activity was determined by incubation with purified PLK enzyme and biotinylated peptide substrate in the presence ATP/[gamma-...


Bioorg Med Chem Lett 19: 1694-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.094
BindingDB Entry DOI: 10.7270/Q2319T6X
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM27973
PNG
(6-Ethynylthieno[3,2-d]pyrimidine, 8 | N-{3-chloro-...)
Show SMILES Fc1cccc(COc2ccc(Nc3ncnc4cc(sc34)C#C[C@H]3CCCN3)cc2Cl)c1
Show InChI InChI=1S/C25H20ClFN4OS/c26-21-12-19(7-9-23(21)32-14-16-3-1-4-17(27)11-16)31-25-24-22(29-15-30-25)13-20(33-24)8-6-18-5-2-10-28-18/h1,3-4,7,9,11-13,15,18,28H,2,5,10,14H2,(H,29,30,31)/t18-/m1/s1
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n/an/a 7n/an/an/an/an/an/a



GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of EGFR kinase


Bioorg Med Chem Lett 18: 5738-40 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.090
BindingDB Entry DOI: 10.7270/Q2H70FTT
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))
BDBM336870
PNG
(US9745289, Compound 23A | US9745289, Compound 23B)
Show SMILES Cc1ccncc1C1COc2c(O1)cccc2C(N)=O
Show InChI InChI=1S/C15H14N2O3/c1-9-5-6-17-7-11(9)13-8-19-14-10(15(16)18)3-2-4-12(14)20-13/h2-7,13H,8H2,1H3,(H2,16,18)
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n/an/a 7.5n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...


US Patent US9745289 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))
BDBM336894
PNG
(US9745289, Compound 35A | US9745289, Compound 35B)
Show SMILES CN1C(CCC1=O)c1cncc(c1)C1COc2c(O1)cccc2C#N
Show InChI InChI=1S/C19H17N3O3/c1-22-15(5-6-18(22)23)13-7-14(10-21-9-13)17-11-24-19-12(8-20)3-2-4-16(19)25-17/h2-4,7,9-10,15,17H,5-6,11H2,1H3
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n/an/a 8n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...


US Patent US9745289 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))
BDBM336925
PNG
(US9745289, Compound 50B)
Show SMILES OC1(CCOCC1)c1cncc(c1)C1COc2c(O1)cccc2C#N
Show InChI InChI=1S/C19H18N2O4/c20-9-13-2-1-3-16-18(13)24-12-17(25-16)14-8-15(11-21-10-14)19(22)4-6-23-7-5-19/h1-3,8,10-11,17,22H,4-7,12H2
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n/an/a 8n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...


US Patent US9745289 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))
BDBM336906
PNG
(US9745289, Compound 41A | US9745289, Compound 41B)
Show SMILES O=S1(=O)CCCCN1Cc1cncc(c1)C1COc2c(O1)cccc2C#N
Show InChI InChI=1S/C19H19N3O4S/c20-9-15-4-3-5-17-19(15)25-13-18(26-17)16-8-14(10-21-11-16)12-22-6-1-2-7-27(22,23)24/h3-5,8,10-11,18H,1-2,6-7,12-13H2
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n/an/a 8n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...


US Patent US9745289 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))
BDBM336892
PNG
(US9745289, Compound 34A | US9745289, Compound 34B)
Show SMILES O=C1OCCN1Cc1cncc(c1)C1COc2c(O1)cccc2C#N
Show InChI InChI=1S/C18H15N3O4/c19-7-13-2-1-3-15-17(13)24-11-16(25-15)14-6-12(8-20-9-14)10-21-4-5-23-18(21)22/h1-3,6,8-9,16H,4-5,10-11H2
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n/an/a 9n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...


US Patent US9745289 (2017)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7 interacting protein 1


(Homo sapiens (Human))
BDBM50438335
PNG
(CHEMBL2408610)
Show SMILES Nc1ncc(-c2cnn(c2)[C@H]2CC[C@H](O)CC2)c2cc(oc12)-c1cccc2nnsc12
Show InChI InChI=1S/C22H20N6O2S/c23-22-20-16(8-19(30-20)15-2-1-3-18-21(15)31-27-26-18)17(10-24-22)12-9-25-28(11-12)13-4-6-14(29)7-5-13/h1-3,8-11,13-14,29H,4-7H2,(H2,23,24)/t13-,14-
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n/an/a 9n/an/an/an/an/an/a



OSI Pharmaceuticals LLC

Curated by ChEMBL


Assay Description
Inhibition of TAK1-TAB1 (unknown origin) by alphascreen assay in presence of ATP


Bioorg Med Chem Lett 23: 4511-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.054
BindingDB Entry DOI: 10.7270/Q2FN17MJ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK3


(Homo sapiens (Human))
BDBM28178
PNG
(3-[(2-chlorophenyl)methoxy]-5-(5,6-dimethoxy-1H-1,...)
Show SMILES COc1cc2ncn(-c3cc(OCc4ccccc4Cl)c(s3)C(N)=O)c2cc1OC
Show InChI InChI=1S/C21H18ClN3O4S/c1-27-16-7-14-15(8-17(16)28-2)25(11-24-14)19-9-18(20(30-19)21(23)26)29-10-12-5-3-4-6-13(12)22/h3-9,11H,10H2,1-2H3,(H2,23,26)
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n/an/a 9n/an/an/an/a7.222



GSK



Assay Description
The compound inhibitory activity was determined by incubation with purified PLK enzyme and biotinylated peptide substrate in the presence ATP/[gamma-...


Bioorg Med Chem Lett 19: 1694-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.094
BindingDB Entry DOI: 10.7270/Q2319T6X
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))
BDBM336912
PNG
(US9745289, Compound 44A | US9745289, Compound 44B)
Show SMILES CS(=O)(=O)COc1cncc(c1)C1COc2c(O1)cccc2C#N
Show InChI InChI=1S/C16H14N2O5S/c1-24(19,20)10-22-13-5-12(7-18-8-13)15-9-21-16-11(6-17)3-2-4-14(16)23-15/h2-5,7-8,15H,9-10H2,1H3
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n/an/a 9n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...


US Patent US9745289 (2017)

More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50438223
PNG
(CHEMBL2407758)
Show SMILES CC(=O)N1CCC(CC1)n1cc(cn1)-c1cnc(N)c2oc(cc12)-c1cccc2ncsc12
Show InChI InChI=1S/C24H22N6O2S/c1-14(31)29-7-5-16(6-8-29)30-12-15(10-28-30)19-11-26-24(25)22-18(19)9-21(32-22)17-3-2-4-20-23(17)33-13-27-20/h2-4,9-13,16H,5-8H2,1H3,(H2,25,26)
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n/an/a 10n/an/an/an/an/an/a



OSI Pharmaceuticals LLC

Curated by ChEMBL


Assay Description
Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation


Bioorg Med Chem Lett 23: 4517-22 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.053
BindingDB Entry DOI: 10.7270/Q2ZK5J2K
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))
BDBM336842
PNG
(US9745289, Compound 9A | US9745289, Compound 9B)
Show SMILES NC(=O)c1cccc2OC(COc12)c1cncc(c1)C(F)(F)F
Show InChI InChI=1S/C15H11F3N2O3/c16-15(17,18)9-4-8(5-20-6-9)12-7-22-13-10(14(19)21)2-1-3-11(13)23-12/h1-6,12H,7H2,(H2,19,21)
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n/an/a 10n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...


US Patent US9745289 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))
BDBM336848
PNG
(US9745289, Compound 12A | US9745289, Compound 12B)
Show SMILES CC(=O)N1CCC(CC1)Oc1cncc(c1)C1COc2c(O1)cccc2C(N)=O
Show InChI InChI=1S/C21H23N3O5/c1-13(25)24-7-5-15(6-8-24)28-16-9-14(10-23-11-16)19-12-27-20-17(21(22)26)3-2-4-18(20)29-19/h2-4,9-11,15,19H,5-8,12H2,1H3,(H2,22,26)
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n/an/a 10n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...


US Patent US9745289 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))
BDBM336908
PNG
(US9745289, Compound 42A | US9745289, Compound 42B)
Show SMILES CN(C)C(=O)COCc1cncc(c1)C1COc2c(O1)cccc2C#N
Show InChI InChI=1S/C19H19N3O4/c1-22(2)18(23)12-24-10-13-6-15(9-21-8-13)17-11-25-19-14(7-20)4-3-5-16(19)26-17/h3-6,8-9,17H,10-12H2,1-2H3
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n/an/a 10n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...


US Patent US9745289 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))
BDBM336918
PNG
(US9745289, Compound 47A | US9745289, Compound 47B)
Show SMILES NC(=O)c1cccc2OC(COc12)c1cncc(OC2CCOCC2)c1
Show InChI InChI=1S/C19H20N2O5/c20-19(22)15-2-1-3-16-18(15)24-11-17(26-16)12-8-14(10-21-9-12)25-13-4-6-23-7-5-13/h1-3,8-10,13,17H,4-7,11H2,(H2,20,22)
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n/an/a 10n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...


US Patent US9745289 (2017)

More data for this
Ligand-Target Pair
Nuclear receptor coactivator 1


(Homo sapiens (Human))
BDBM50349213
PNG
(CHEMBL1808264)
Show SMILES CC(C)c1nc(c(s1)-c1ccnc(Nc2ccc(nc2)N2CCOCC2)n1)-c1ccc(F)c(NS(=O)(=O)c2c(F)cccc2F)c1
Show InChI InChI=1S/C31H28F3N7O3S2/c1-18(2)30-39-27(19-6-8-21(32)25(16-19)40-46(42,43)29-22(33)4-3-5-23(29)34)28(45-30)24-10-11-35-31(38-24)37-20-7-9-26(36-17-20)41-12-14-44-15-13-41/h3-11,16-18,40H,12-15H2,1-2H3,(H,35,37,38)
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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline Oncology CEDD

Curated by ChEMBL


Assay Description
Inhibition of Src1


Bioorg Med Chem Lett 21: 4436-40 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.021
BindingDB Entry DOI: 10.7270/Q2Q240KZ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50349213
PNG
(CHEMBL1808264)
Show SMILES CC(C)c1nc(c(s1)-c1ccnc(Nc2ccc(nc2)N2CCOCC2)n1)-c1ccc(F)c(NS(=O)(=O)c2c(F)cccc2F)c1
Show InChI InChI=1S/C31H28F3N7O3S2/c1-18(2)30-39-27(19-6-8-21(32)25(16-19)40-46(42,43)29-22(33)4-3-5-23(29)34)28(45-30)24-10-11-35-31(38-24)37-20-7-9-26(36-17-20)41-12-14-44-15-13-41/h3-11,16-18,40H,12-15H2,1-2H3,(H,35,37,38)
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GlaxoSmithKline Oncology CEDD

Curated by ChEMBL


Assay Description
Inhibition of Btk


Bioorg Med Chem Lett 21: 4436-40 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.021
BindingDB Entry DOI: 10.7270/Q2Q240KZ
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50349213
PNG
(CHEMBL1808264)
Show SMILES CC(C)c1nc(c(s1)-c1ccnc(Nc2ccc(nc2)N2CCOCC2)n1)-c1ccc(F)c(NS(=O)(=O)c2c(F)cccc2F)c1
Show InChI InChI=1S/C31H28F3N7O3S2/c1-18(2)30-39-27(19-6-8-21(32)25(16-19)40-46(42,43)29-22(33)4-3-5-23(29)34)28(45-30)24-10-11-35-31(38-24)37-20-7-9-26(36-17-20)41-12-14-44-15-13-41/h3-11,16-18,40H,12-15H2,1-2H3,(H,35,37,38)
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GlaxoSmithKline Oncology CEDD

Curated by ChEMBL


Assay Description
Inhibition of ALK5


Bioorg Med Chem Lett 21: 4436-40 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.021
BindingDB Entry DOI: 10.7270/Q2Q240KZ
More data for this
Ligand-Target Pair
Activin receptor type-2B


(Homo sapiens (Human))
BDBM50349213
PNG
(CHEMBL1808264)
Show SMILES CC(C)c1nc(c(s1)-c1ccnc(Nc2ccc(nc2)N2CCOCC2)n1)-c1ccc(F)c(NS(=O)(=O)c2c(F)cccc2F)c1
Show InChI InChI=1S/C31H28F3N7O3S2/c1-18(2)30-39-27(19-6-8-21(32)25(16-19)40-46(42,43)29-22(33)4-3-5-23(29)34)28(45-30)24-10-11-35-31(38-24)37-20-7-9-26(36-17-20)41-12-14-44-15-13-41/h3-11,16-18,40H,12-15H2,1-2H3,(H,35,37,38)
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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline Oncology CEDD

Curated by ChEMBL


Assay Description
Inhibition of ACTR-2B


Bioorg Med Chem Lett 21: 4436-40 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.021
BindingDB Entry DOI: 10.7270/Q2Q240KZ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50349213
PNG
(CHEMBL1808264)
Show SMILES CC(C)c1nc(c(s1)-c1ccnc(Nc2ccc(nc2)N2CCOCC2)n1)-c1ccc(F)c(NS(=O)(=O)c2c(F)cccc2F)c1
Show InChI InChI=1S/C31H28F3N7O3S2/c1-18(2)30-39-27(19-6-8-21(32)25(16-19)40-46(42,43)29-22(33)4-3-5-23(29)34)28(45-30)24-10-11-35-31(38-24)37-20-7-9-26(36-17-20)41-12-14-44-15-13-41/h3-11,16-18,40H,12-15H2,1-2H3,(H,35,37,38)
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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline Oncology CEDD

Curated by ChEMBL


Assay Description
Inhibition of Lck


Bioorg Med Chem Lett 21: 4436-40 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.021
BindingDB Entry DOI: 10.7270/Q2Q240KZ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lyn


(Homo sapiens (Human))
BDBM50349213
PNG
(CHEMBL1808264)
Show SMILES CC(C)c1nc(c(s1)-c1ccnc(Nc2ccc(nc2)N2CCOCC2)n1)-c1ccc(F)c(NS(=O)(=O)c2c(F)cccc2F)c1
Show InChI InChI=1S/C31H28F3N7O3S2/c1-18(2)30-39-27(19-6-8-21(32)25(16-19)40-46(42,43)29-22(33)4-3-5-23(29)34)28(45-30)24-10-11-35-31(38-24)37-20-7-9-26(36-17-20)41-12-14-44-15-13-41/h3-11,16-18,40H,12-15H2,1-2H3,(H,35,37,38)
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GlaxoSmithKline Oncology CEDD

Curated by ChEMBL


Assay Description
Inhibition of Lyn


Bioorg Med Chem Lett 21: 4436-40 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.021
BindingDB Entry DOI: 10.7270/Q2Q240KZ
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-4


(Homo sapiens (Human))
BDBM50349213
PNG
(CHEMBL1808264)
Show SMILES CC(C)c1nc(c(s1)-c1ccnc(Nc2ccc(nc2)N2CCOCC2)n1)-c1ccc(F)c(NS(=O)(=O)c2c(F)cccc2F)c1
Show InChI InChI=1S/C31H28F3N7O3S2/c1-18(2)30-39-27(19-6-8-21(32)25(16-19)40-46(42,43)29-22(33)4-3-5-23(29)34)28(45-30)24-10-11-35-31(38-24)37-20-7-9-26(36-17-20)41-12-14-44-15-13-41/h3-11,16-18,40H,12-15H2,1-2H3,(H,35,37,38)
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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline Oncology CEDD

Curated by ChEMBL


Assay Description
Inhibition of ErbB4


Bioorg Med Chem Lett 21: 4436-40 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.021
BindingDB Entry DOI: 10.7270/Q2Q240KZ
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))
BDBM336866
PNG
(US9745289, Compound 21A | US9745289, Compound 21B)
Show SMILES Cc1c(F)cncc1C1COc2c(O1)cccc2C(N)=O
Show InChI InChI=1S/C15H13FN2O3/c1-8-10(5-18-6-11(8)16)13-7-20-14-9(15(17)19)3-2-4-12(14)21-13/h2-6,13H,7H2,1H3,(H2,17,19)
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n/an/a 11n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...


US Patent US9745289 (2017)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50293255
PNG
((3R,5S)-5-((4-(3-chloro-4-(3-fluorobenzyloxy)pheny...)
Show SMILES O[C@H]1CN[C@@H](C1)C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1
Show InChI InChI=1S/C25H20ClFN4O2S/c26-21-10-18(5-7-23(21)33-13-15-2-1-3-16(27)8-15)31-25-24-22(29-14-30-25)11-20(34-24)6-4-17-9-19(32)12-28-17/h1-3,5,7-8,10-11,14,17,19,28,32H,9,12-13H2,(H,29,30,31)/t17-,19-/m1/s1
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n/an/a 11n/an/an/an/an/an/a



GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of ErbB2 kinase


Bioorg Med Chem Lett 18: 5738-40 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.090
BindingDB Entry DOI: 10.7270/Q2H70FTT
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))
BDBM336902
PNG
(US9745289, Compound 39A | US9745289, Compound 39B)
Show SMILES O=C(NCc1cncc(c1)C1COc2c(O1)cccc2C#N)C1CC1
Show InChI InChI=1S/C19H17N3O3/c20-7-14-2-1-3-16-18(14)24-11-17(25-16)15-6-12(8-21-10-15)9-22-19(23)13-4-5-13/h1-3,6,8,10,13,17H,4-5,9,11H2,(H,22,23)
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n/an/a 11n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...


US Patent US9745289 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))
BDBM336868
PNG
(US9745289, Compound 22A | US9745289, Compound 22B)
Show SMILES NC(=O)c1cccc2OC(COc12)c1cncc(c1)C(F)F
Show InChI InChI=1S/C15H12F2N2O3/c16-14(17)9-4-8(5-19-6-9)12-7-21-13-10(15(18)20)2-1-3-11(13)22-12/h1-6,12,14H,7H2,(H2,18,20)
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n/an/a 11n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...


US Patent US9745289 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))
BDBM336898
PNG
(US9745289, Compound 37A | US9745289, Compound 37B)
Show SMILES CS(=O)(=O)Cc1cncc(c1)C1COc2c(O1)cccc2C#N
Show InChI InChI=1S/C16H14N2O4S/c1-23(19,20)10-11-5-13(8-18-7-11)15-9-21-16-12(6-17)3-2-4-14(16)22-15/h2-5,7-8,15H,9-10H2,1H3
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n/an/a 12n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...


US Patent US9745289 (2017)

More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50438224
PNG
(CHEMBL2407759)
Show SMILES CC(=O)N1CCC(CC1)n1cc(cn1)-c1cnc(N)c2oc(cc12)-c1cccc2nnsc12
Show InChI InChI=1S/C23H21N7O2S/c1-13(31)29-7-5-15(6-8-29)30-12-14(10-26-30)18-11-25-23(24)21-17(18)9-20(32-21)16-3-2-4-19-22(16)33-28-27-19/h2-4,9-12,15H,5-8H2,1H3,(H2,24,25)
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n/an/a 12n/an/an/an/an/an/a



OSI Pharmaceuticals LLC

Curated by ChEMBL


Assay Description
Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation


Bioorg Med Chem Lett 23: 4517-22 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.053
BindingDB Entry DOI: 10.7270/Q2ZK5J2K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase kinase kinase 7 interacting protein 1


(Homo sapiens (Human))
BDBM50438223
PNG
(CHEMBL2407758)
Show SMILES CC(=O)N1CCC(CC1)n1cc(cn1)-c1cnc(N)c2oc(cc12)-c1cccc2ncsc12
Show InChI InChI=1S/C24H22N6O2S/c1-14(31)29-7-5-16(6-8-29)30-12-15(10-28-30)19-11-26-24(25)22-18(19)9-21(32-22)17-3-2-4-20-23(17)33-13-27-20/h2-4,9-13,16H,5-8H2,1H3,(H2,25,26)
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n/an/a 13n/an/an/an/an/an/a



OSI Pharmaceuticals LLC

Curated by ChEMBL


Assay Description
Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP


Bioorg Med Chem Lett 23: 4517-22 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.053
BindingDB Entry DOI: 10.7270/Q2ZK5J2K
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM27973
PNG
(6-Ethynylthieno[3,2-d]pyrimidine, 8 | N-{3-chloro-...)
Show SMILES Fc1cccc(COc2ccc(Nc3ncnc4cc(sc34)C#C[C@H]3CCCN3)cc2Cl)c1
Show InChI InChI=1S/C25H20ClFN4OS/c26-21-12-19(7-9-23(21)32-14-16-3-1-4-17(27)11-16)31-25-24-22(29-15-30-25)13-20(33-24)8-6-18-5-2-10-28-18/h1,3-4,7,9,11-13,15,18,28H,2,5,10,14H2,(H,29,30,31)/t18-/m1/s1
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n/an/a 13n/an/an/an/an/an/a



GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of ErbB2 kinase


Bioorg Med Chem Lett 18: 5738-40 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.090
BindingDB Entry DOI: 10.7270/Q2H70FTT
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))
BDBM336870
PNG
(US9745289, Compound 23A | US9745289, Compound 23B)
Show SMILES Cc1ccncc1C1COc2c(O1)cccc2C(N)=O
Show InChI InChI=1S/C15H14N2O3/c1-9-5-6-17-7-11(9)13-8-19-14-10(15(16)18)3-2-4-12(14)20-13/h2-7,13H,8H2,1H3,(H2,16,18)
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n/an/a 13n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...


US Patent US9745289 (2017)

More data for this
Ligand-Target Pair
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