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Compile Data Set for Download or QSAR

Found 145 hits with Last Name = 'chu' and Initial = 'dt'   
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
DNA topoisomerase II


(Homo sapiens (Human))
BDBM50366826
PNG
(DR-3355 | Floxacin | Iquix | LEVOFLOXACIN | Levaqu...)
Show SMILES C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O |r|
Show InChI InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m0/s1
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2.49E+3n/an/an/an/an/an/an/an/a



Kansas University

Curated by ChEMBL


Assay Description
Binding affinity against sigma receptor


J Med Chem 30: 2283-6 (1987)

More data for this
Ligand-Target Pair
DNA topoisomerase II


(Homo sapiens (Human))
BDBM50045000
PNG
((NFLX)1-Ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-...)
Show SMILES CCn1cc(C(O)=O)c(=O)c2cc(F)c(cc12)N1CCNCC1
Show InChI InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)
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3.13E+3n/an/an/an/an/an/an/an/a



Kansas University

Curated by ChEMBL


Assay Description
Binding affinity against sigma receptor


J Med Chem 30: 2283-6 (1987)

More data for this
Ligand-Target Pair
DNA topoisomerase II


(Homo sapiens (Human))
BDBM50045004
PNG
(9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-ox...)
Show SMILES CC1COc2c(N3CCN(C)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O
Show InChI InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)
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4.42E+3n/an/an/an/an/an/an/an/a



Kansas University

Curated by ChEMBL


Assay Description
Binding affinity for dopamine receptor D2 was evaluated by the ability to displace [3H]spiperone


J Med Chem 30: 2283-6 (1987)

More data for this
Ligand-Target Pair
DNA topoisomerase II


(Homo sapiens (Human))
BDBM50226409
PNG
(DEXTROFLOXACINE)
Show SMILES C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O |r|
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7.47E+4n/an/an/an/an/an/an/an/a



Kansas University

Curated by ChEMBL


Assay Description
Binding affinity against sigma receptor


J Med Chem 30: 2283-6 (1987)

More data for this
Ligand-Target Pair
DNA topoisomerase II


(Homo sapiens (Human))
BDBM50366826
PNG
(DR-3355 | Floxacin | Iquix | LEVOFLOXACIN | Levaqu...)
Show SMILES C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O |r|
Show InChI InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m0/s1
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9.96E+4n/an/an/an/an/an/an/an/a



Kansas University

Curated by ChEMBL


Assay Description
Binding affinity for dopamine receptor D2 was evaluated by the ability to displace [3H]spiperone


J Med Chem 30: 2283-6 (1987)

More data for this
Ligand-Target Pair
DNA topoisomerase II


(Homo sapiens (Human))
BDBM50045000
PNG
((NFLX)1-Ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-...)
Show SMILES CCn1cc(C(O)=O)c(=O)c2cc(F)c(cc12)N1CCNCC1
Show InChI InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)
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2.25E+5n/an/an/an/an/an/an/an/a



Kansas University

Curated by ChEMBL


Assay Description
Binding affinity for dopamine receptor D2 was evaluated by the ability to displace [3H]spiperone


J Med Chem 30: 2283-6 (1987)

More data for this
Ligand-Target Pair
DNA topoisomerase II


(Homo sapiens (Human))
BDBM50045004
PNG
(9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-ox...)
Show SMILES CC1COc2c(N3CCN(C)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O
Show InChI InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)
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2.32E+5n/an/an/an/an/an/an/an/a



Kansas University

Curated by ChEMBL


Assay Description
Binding affinity against sigma receptor


J Med Chem 30: 2283-6 (1987)

More data for this
Ligand-Target Pair
DNA topoisomerase II


(Homo sapiens (Human))
BDBM50226409
PNG
(DEXTROFLOXACINE)
Show SMILES C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O |r|
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2.90E+5n/an/an/an/an/an/an/an/a



Kansas University

Curated by ChEMBL


Assay Description
Binding affinity against sigma receptor


J Med Chem 30: 2283-6 (1987)

More data for this
Ligand-Target Pair
cAMP-dependent protein kinase (PKA)


(Homo sapiens (Human))
BDBM50188913
PNG
(CHEMBL213618 | N-((S)-1-amino-3-(2,4-dichloropheny...)
Show SMILES CNc1nccc(n1)-c1ccc(s1)C(=O)N[C@H](CN)Cc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C19H19Cl2N5OS/c1-23-19-24-7-6-15(26-19)16-4-5-17(28-16)18(27)25-13(10-22)8-11-2-3-12(20)9-14(11)21/h2-7,9,13H,8,10,22H2,1H3,(H,25,27)(H,23,24,26)/t13-/m0/s1
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n/an/a 0.100n/an/an/an/an/an/a



Chiron Corporation

Curated by ChEMBL


Assay Description
Inhibition of PKA


Bioorg Med Chem Lett 16: 4163-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.092
BindingDB Entry DOI: 10.7270/Q24M945C
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-dependent protein kinase (PKA)


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 0.900n/an/an/an/an/an/a



Chiron Corporation

Curated by ChEMBL


Assay Description
Inhibition of PKA


Bioorg Med Chem Lett 16: 4163-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.092
BindingDB Entry DOI: 10.7270/Q24M945C
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
CAMK2A


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a>1n/an/an/an/an/an/a



Chiron Corporation

Curated by ChEMBL


Assay Description
Inhibition of CamK2alpha


Bioorg Med Chem Lett 16: 4163-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.092
BindingDB Entry DOI: 10.7270/Q24M945C
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Chiron Corporation

Curated by ChEMBL


Assay Description
Inhibition of PKCa


Bioorg Med Chem Lett 16: 4163-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.092
BindingDB Entry DOI: 10.7270/Q24M945C
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a>1n/an/an/an/an/an/a



Chiron Corporation

Curated by ChEMBL


Assay Description
Inhibition of Kit


Bioorg Med Chem Lett 16: 4163-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.092
BindingDB Entry DOI: 10.7270/Q24M945C
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT


(Homo sapiens (Human))
BDBM50188913
PNG
(CHEMBL213618 | N-((S)-1-amino-3-(2,4-dichloropheny...)
Show SMILES CNc1nccc(n1)-c1ccc(s1)C(=O)N[C@H](CN)Cc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C19H19Cl2N5OS/c1-23-19-24-7-6-15(26-19)16-4-5-17(28-16)18(27)25-13(10-22)8-11-2-3-12(20)9-14(11)21/h2-7,9,13H,8,10,22H2,1H3,(H,25,27)(H,23,24,26)/t13-/m0/s1
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n/an/a 2.60n/an/an/an/an/an/a



Chiron Corporation

Curated by ChEMBL


Assay Description
Inhibition of AKT3 in presence of 0.2 uM ATP


Bioorg Med Chem Lett 16: 4163-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.092
BindingDB Entry DOI: 10.7270/Q24M945C
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT


(Homo sapiens (Human))
BDBM50188913
PNG
(CHEMBL213618 | N-((S)-1-amino-3-(2,4-dichloropheny...)
Show SMILES CNc1nccc(n1)-c1ccc(s1)C(=O)N[C@H](CN)Cc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C19H19Cl2N5OS/c1-23-19-24-7-6-15(26-19)16-4-5-17(28-16)18(27)25-13(10-22)8-11-2-3-12(20)9-14(11)21/h2-7,9,13H,8,10,22H2,1H3,(H,25,27)(H,23,24,26)/t13-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Chiron Corporation

Curated by ChEMBL


Assay Description
Inhibition of AKT3 in presence of 0.2 uM ATP


Bioorg Med Chem Lett 16: 4163-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.092
BindingDB Entry DOI: 10.7270/Q24M945C
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT


(Homo sapiens (Human))
BDBM50188945
PNG
(CHEMBL379507 | N-(1-amino-3-(2,4-dichlorophenyl)pr...)
Show SMILES CNc1nccc(n1)-c1ccc(s1)C(=O)NC(CN)Cc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C19H19Cl2N5OS/c1-23-19-24-7-6-15(26-19)16-4-5-17(28-16)18(27)25-13(10-22)8-11-2-3-12(20)9-14(11)21/h2-7,9,13H,8,10,22H2,1H3,(H,25,27)(H,23,24,26)
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n/an/a 4.80n/an/an/an/an/an/a



Chiron Corporation

Curated by ChEMBL


Assay Description
Inhibition of AKT3 in presence of 0.2 uM ATP


Bioorg Med Chem Lett 16: 4163-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.092
BindingDB Entry DOI: 10.7270/Q24M945C
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Chiron Corporation

Curated by ChEMBL


Assay Description
Inhibition of AKT3


Bioorg Med Chem Lett 16: 4163-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.092
BindingDB Entry DOI: 10.7270/Q24M945C
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM50188913
PNG
(CHEMBL213618 | N-((S)-1-amino-3-(2,4-dichloropheny...)
Show SMILES CNc1nccc(n1)-c1ccc(s1)C(=O)N[C@H](CN)Cc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C19H19Cl2N5OS/c1-23-19-24-7-6-15(26-19)16-4-5-17(28-16)18(27)25-13(10-22)8-11-2-3-12(20)9-14(11)21/h2-7,9,13H,8,10,22H2,1H3,(H,25,27)(H,23,24,26)/t13-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Chiron Corporation

Curated by ChEMBL


Assay Description
Inhibition of AKT1


Bioorg Med Chem Lett 16: 4163-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.092
BindingDB Entry DOI: 10.7270/Q24M945C
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 9n/an/an/an/an/an/a



Chiron Corporation

Curated by ChEMBL


Assay Description
Inhibition of AKT2


Bioorg Med Chem Lett 16: 4163-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.092
BindingDB Entry DOI: 10.7270/Q24M945C
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 11n/an/an/an/an/an/a



Chiron Corporation

Curated by ChEMBL


Assay Description
Inhibition of AKT1


Bioorg Med Chem Lett 16: 4163-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.092
BindingDB Entry DOI: 10.7270/Q24M945C
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT


(Homo sapiens (Human))
BDBM50188929
PNG
(CHEMBL384964 | N-((S)-1-(2,4-dichlorophenyl)-3-(di...)
Show SMILES CNc1nccc(n1)-c1ccc(s1)C(=O)N[C@H](CN(C)C)Cc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C21H23Cl2N5OS/c1-24-21-25-9-8-17(27-21)18-6-7-19(30-18)20(29)26-15(12-28(2)3)10-13-4-5-14(22)11-16(13)23/h4-9,11,15H,10,12H2,1-3H3,(H,26,29)(H,24,25,27)/t15-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Chiron Corporation

Curated by ChEMBL


Assay Description
Inhibition of AKT3 in presence of 0.2 uM ATP


Bioorg Med Chem Lett 16: 4163-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.092
BindingDB Entry DOI: 10.7270/Q24M945C
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 12n/an/an/an/an/an/a



Chiron Corporation

Curated by ChEMBL


Assay Description
Inhibition of GSK3


Bioorg Med Chem Lett 16: 4163-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.092
BindingDB Entry DOI: 10.7270/Q24M945C
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50188913
PNG
(CHEMBL213618 | N-((S)-1-amino-3-(2,4-dichloropheny...)
Show SMILES CNc1nccc(n1)-c1ccc(s1)C(=O)N[C@H](CN)Cc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C19H19Cl2N5OS/c1-23-19-24-7-6-15(26-19)16-4-5-17(28-16)18(27)25-13(10-22)8-11-2-3-12(20)9-14(11)21/h2-7,9,13H,8,10,22H2,1H3,(H,25,27)(H,23,24,26)/t13-/m0/s1
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n/an/a 23n/an/an/an/an/an/a



Chiron Corporation

Curated by ChEMBL


Assay Description
Inhibition of AKT2


Bioorg Med Chem Lett 16: 4163-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.092
BindingDB Entry DOI: 10.7270/Q24M945C
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT


(Homo sapiens (Human))
BDBM50188927
PNG
(CHEMBL385143 | N-((S)-4-amino-1-(2,4-dichloropheny...)
Show SMILES CNc1nccc(n1)-c1ccc(s1)C(=O)N[C@H](CCN)Cc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C20H21Cl2N5OS/c1-24-20-25-9-7-16(27-20)17-4-5-18(29-17)19(28)26-14(6-8-23)10-12-2-3-13(21)11-15(12)22/h2-5,7,9,11,14H,6,8,10,23H2,1H3,(H,26,28)(H,24,25,27)/t14-/m1/s1
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n/an/a 27n/an/an/an/an/an/a



Chiron Corporation

Curated by ChEMBL


Assay Description
Inhibition of AKT3 in presence of 0.2 uM ATP


Bioorg Med Chem Lett 16: 4163-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.092
BindingDB Entry DOI: 10.7270/Q24M945C
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase isoform 2 (PDHK2)


(Homo sapiens (Human))
BDBM50232913
PNG
(CHEMBL4103350)
Show SMILES N[C@@H](CC(N)=O)C(=O)N1CCC(CC1)Nc1ccc2CN(Cc2c1)S(=O)(=O)c1ccc(O)cc1O |r|
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n/an/a 58n/an/an/an/an/an/a



National Institute of Biological Science

Curated by ChEMBL




J Med Chem 60: 1142-1150 (2017)

More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase isoform 2 (PDHK2)


(Homo sapiens (Human))
BDBM50232926
PNG
(CHEMBL4080017)
Show SMILES N[C@@H](CC(N)=O)C(=O)N1CC(C1)Nc1ccc2CN(Cc2c1)S(=O)(=O)c1ccc(O)cc1O |r|
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n/an/a 65n/an/an/an/an/an/a



National Institute of Biological Science

Curated by ChEMBL




J Med Chem 60: 1142-1150 (2017)

More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50188913
PNG
(CHEMBL213618 | N-((S)-1-amino-3-(2,4-dichloropheny...)
Show SMILES CNc1nccc(n1)-c1ccc(s1)C(=O)N[C@H](CN)Cc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C19H19Cl2N5OS/c1-23-19-24-7-6-15(26-19)16-4-5-17(28-16)18(27)25-13(10-22)8-11-2-3-12(20)9-14(11)21/h2-7,9,13H,8,10,22H2,1H3,(H,25,27)(H,23,24,26)/t13-/m0/s1
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n/an/a 66n/an/an/an/an/an/a



Chiron Corporation

Curated by ChEMBL


Assay Description
Inhibition of PKCa


Bioorg Med Chem Lett 16: 4163-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.092
BindingDB Entry DOI: 10.7270/Q24M945C
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase isoform 2 (PDHK2)


(Homo sapiens (Human))
BDBM50232920
PNG
(CHEMBL4078432)
Show SMILES N[C@@H](CC(N)=O)C(=O)NCCCNc1ccc2CN(Cc2c1)S(=O)(=O)c1ccc(O)cc1O |r|
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n/an/a 67n/an/an/an/an/an/a



National Institute of Biological Science

Curated by ChEMBL




J Med Chem 60: 1142-1150 (2017)

More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase isoform 2 (PDHK2)


(Homo sapiens (Human))
BDBM50232912
PNG
(CHEMBL4104843)
Show SMILES N[C@@H](CO)C(=O)N1CCC(CC1)Nc1ccc2CN(Cc2c1)S(=O)(=O)c1ccc(O)cc1O |r|
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n/an/a 68n/an/an/an/an/an/a



National Institute of Biological Science

Curated by ChEMBL




J Med Chem 60: 1142-1150 (2017)

More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase isoform 2 (PDHK2)


(Homo sapiens (Human))
BDBM50232924
PNG
(CHEMBL4085424)
Show SMILES N[C@@H](CCC(N)=O)C(=O)N1CCC(CC1)Nc1ccc2CN(Cc2c1)S(=O)(=O)c1ccc(O)cc1O |r|
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n/an/a 72n/an/an/an/an/an/a



National Institute of Biological Science

Curated by ChEMBL




J Med Chem 60: 1142-1150 (2017)

More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase isoform 2 (PDHK2)


(Homo sapiens (Human))
BDBM50232913
PNG
(CHEMBL4103350)
Show SMILES N[C@@H](CC(N)=O)C(=O)N1CCC(CC1)Nc1ccc2CN(Cc2c1)S(=O)(=O)c1ccc(O)cc1O |r|
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n/an/a 81n/an/an/an/an/an/a



National Institute of Biological Science

Curated by ChEMBL




J Med Chem 60: 1142-1150 (2017)

More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase isoform 2 (PDHK2)


(Homo sapiens (Human))
BDBM50232911
PNG
(CHEMBL4080613)
Show SMILES C[C@H](O)[C@H](N)C(=O)N1CCC(CC1)Nc1ccc2CN(Cc2c1)S(=O)(=O)c1ccc(O)cc1O |r|
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n/an/a 91n/an/an/an/an/an/a



National Institute of Biological Science

Curated by ChEMBL




J Med Chem 60: 1142-1150 (2017)

More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM50188913
PNG
(CHEMBL213618 | N-((S)-1-amino-3-(2,4-dichloropheny...)
Show SMILES CNc1nccc(n1)-c1ccc(s1)C(=O)N[C@H](CN)Cc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C19H19Cl2N5OS/c1-23-19-24-7-6-15(26-19)16-4-5-17(28-16)18(27)25-13(10-22)8-11-2-3-12(20)9-14(11)21/h2-7,9,13H,8,10,22H2,1H3,(H,25,27)(H,23,24,26)/t13-/m0/s1
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n/an/a 110n/an/an/an/an/an/a



Chiron Corporation

Curated by ChEMBL


Assay Description
Inhibition of Kit


Bioorg Med Chem Lett 16: 4163-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.092
BindingDB Entry DOI: 10.7270/Q24M945C
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 130n/an/an/an/an/an/a



Chiron Corporation

Curated by ChEMBL


Assay Description
Inhibition of Met


Bioorg Med Chem Lett 16: 4163-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.092
BindingDB Entry DOI: 10.7270/Q24M945C
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 140n/an/an/an/an/an/a



Chiron Corporation

Curated by ChEMBL


Assay Description
Inhibition of RAF1


Bioorg Med Chem Lett 16: 4163-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.092
BindingDB Entry DOI: 10.7270/Q24M945C
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase isoform 2 (PDHK2)


(Homo sapiens (Human))
BDBM50232915
PNG
(CHEMBL4066580)
Show SMILES OCC(O)CN1CCC(CC1)Nc1ccc2CN(Cc2c1)S(=O)(=O)c1ccc(O)cc1O
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n/an/a 154n/an/an/an/an/an/a



National Institute of Biological Science

Curated by ChEMBL




J Med Chem 60: 1142-1150 (2017)

More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase isoform 2 (PDHK2)


(Homo sapiens (Human))
BDBM50232916
PNG
(CHEMBL4087901)
Show SMILES N[C@@H](CC(N)=O)C(=O)N1CC[C@@H](C1)Nc1ccc2CN(Cc2c1)S(=O)(=O)c1ccc(O)cc1O |r|
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n/an/a 156n/an/an/an/an/an/a



National Institute of Biological Science

Curated by ChEMBL




J Med Chem 60: 1142-1150 (2017)

More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase isoform 2 (PDHK2)


(Homo sapiens (Human))
BDBM50232905
PNG
(CHEMBL4091824)
Show SMILES Oc1ccc(c(O)c1)S(=O)(=O)N1Cc2ccc(NC3CCNCC3)cc2C1
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n/an/a 195n/an/an/an/an/an/a



National Institute of Biological Science

Curated by ChEMBL




J Med Chem 60: 1142-1150 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Pyruvate dehydrogenase kinase isoform 2 (PDHK2)


(Homo sapiens (Human))
BDBM50232917
PNG
(CHEMBL4104250)
Show SMILES N[C@@H](CC(N)=O)C(=O)N1CC[C@H](C1)Nc1ccc2CN(Cc2c1)S(=O)(=O)c1ccc(O)cc1O |r|
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n/an/a 221n/an/an/an/an/an/a



National Institute of Biological Science

Curated by ChEMBL




J Med Chem 60: 1142-1150 (2017)

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


(Homo sapiens (Human))
BDBM50188941
PNG
(CHEMBL380165 | N-((R)-1-amino-3-(2,4-dichloropheny...)
Show SMILES CNc1nccc(n1)-c1ccc(s1)C(=O)N[C@@H](CN)Cc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C19H19Cl2N5OS/c1-23-19-24-7-6-15(26-19)16-4-5-17(28-16)18(27)25-13(10-22)8-11-2-3-12(20)9-14(11)21/h2-7,9,13H,8,10,22H2,1H3,(H,25,27)(H,23,24,26)/t13-/m1/s1
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n/an/a 240n/an/an/an/an/an/a



Chiron Corporation

Curated by ChEMBL


Assay Description
Inhibition of AKT3 in presence of 0.2 uM ATP


Bioorg Med Chem Lett 16: 4163-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.092
BindingDB Entry DOI: 10.7270/Q24M945C
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT


(Homo sapiens (Human))
BDBM50188944
PNG
(CHEMBL211578 | N-((S)-3-(2,4-dichlorophenyl)-1-hyd...)
Show SMILES CNc1nccc(n1)-c1ccc(s1)C(=O)N[C@H](CO)Cc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C19H18Cl2N4O2S/c1-22-19-23-7-6-15(25-19)16-4-5-17(28-16)18(27)24-13(10-26)8-11-2-3-12(20)9-14(11)21/h2-7,9,13,26H,8,10H2,1H3,(H,24,27)(H,22,23,25)/t13-/m0/s1
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n/an/a 280n/an/an/an/an/an/a



Chiron Corporation

Curated by ChEMBL


Assay Description
Inhibition of AKT3 in presence of 0.2 uM ATP


Bioorg Med Chem Lett 16: 4163-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.092
BindingDB Entry DOI: 10.7270/Q24M945C
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase 4 (PDK4)


(Homo sapiens (Human))
BDBM81912
PNG
(DC23 | Resorcinol analog, 1)
Show SMILES Oc1ccc(-c2n[nH]c(=S)n2-c2cccc3ccccc23)c(O)c1 |(.68,.63,;2.01,1.4,;2.01,2.94,;3.35,3.71,;4.68,2.94,;5.88,3.91,;7.36,3.51,;8.2,4.8,;7.23,6,;7.63,7.48,;5.8,5.45,;4.46,6.22,;3.13,5.44,;1.79,6.21,;1.79,7.76,;3.13,8.53,;3.13,10.06,;4.46,10.84,;5.8,10.07,;5.8,8.52,;4.46,7.76,;4.68,1.4,;6.01,.63,;3.35,.63,)|
Show InChI InChI=1S/C18H13N3O2S/c22-12-8-9-14(16(23)10-12)17-19-20-18(24)21(17)15-7-3-5-11-4-1-2-6-13(11)15/h1-10,22-23H,(H,20,24)
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n/an/a 280n/an/an/an/a7.525



University of Texas Southwestern Medical Center



Assay Description
To determine the IC50 for PDK inhibitors, a mixture containing 0.05-0.2 μM PDK, 6μM E1, with or without 0.5 μM of the PDC core E2/E3BP...


J Biol Chem 289: 4432-43 (2014)


Article DOI: 10.1074/jbc.M113.533885
BindingDB Entry DOI: 10.7270/Q2N58K7F
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase 4 (PDK4)


(Homo sapiens (Human))
BDBM50232913
PNG
(CHEMBL4103350)
Show SMILES N[C@@H](CC(N)=O)C(=O)N1CCC(CC1)Nc1ccc2CN(Cc2c1)S(=O)(=O)c1ccc(O)cc1O |r|
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n/an/a 284n/an/an/an/an/an/a



National Institute of Biological Science

Curated by ChEMBL




J Med Chem 60: 1142-1150 (2017)

More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase isoform 2 (PDHK2)


(Homo sapiens (Human))
BDBM50232927
PNG
(CHEMBL4102687)
Show SMILES N[C@@H](CC(N)=O)C(=O)NCCNc1ccc2CN(Cc2c1)S(=O)(=O)c1ccc(O)cc1O |r|
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n/an/a 357n/an/an/an/an/an/a



National Institute of Biological Science

Curated by ChEMBL




J Med Chem 60: 1142-1150 (2017)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 3


(Homo sapiens (Human))
BDBM50188913
PNG
(CHEMBL213618 | N-((S)-1-amino-3-(2,4-dichloropheny...)
Show SMILES CNc1nccc(n1)-c1ccc(s1)C(=O)N[C@H](CN)Cc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C19H19Cl2N5OS/c1-23-19-24-7-6-15(26-19)16-4-5-17(28-16)18(27)25-13(10-22)8-11-2-3-12(20)9-14(11)21/h2-7,9,13H,8,10,22H2,1H3,(H,25,27)(H,23,24,26)/t13-/m0/s1
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n/an/a 400n/an/an/an/an/an/a



Chiron Corporation

Curated by ChEMBL


Assay Description
Inhibition of ERK1


Bioorg Med Chem Lett 16: 4163-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.092
BindingDB Entry DOI: 10.7270/Q24M945C
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase isoform 2 (PDHK2)


(Homo sapiens (Human))
BDBM50232921
PNG
(CHEMBL4080620)
Show SMILES Oc1ccc(c(O)c1)S(=O)(=O)N1Cc2ccc(NC3CCN(Cc4ccccc4)CC3)cc2C1
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n/an/a 416n/an/an/an/an/an/a



National Institute of Biological Science

Curated by ChEMBL




J Med Chem 60: 1142-1150 (2017)

More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase 4 (PDK4)


(Homo sapiens (Human))
BDBM50232913
PNG
(CHEMBL4103350)
Show SMILES N[C@@H](CC(N)=O)C(=O)N1CCC(CC1)Nc1ccc2CN(Cc2c1)S(=O)(=O)c1ccc(O)cc1O |r|
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n/an/a 416n/an/an/an/an/an/a



National Institute of Biological Science

Curated by ChEMBL




J Med Chem 60: 1142-1150 (2017)

More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase isoform 2 (PDHK2)


(Homo sapiens (Human))
BDBM50232910
PNG
(CHEMBL4097134)
Show SMILES O[C@@H]1CC(C[C@@H](O)[C@H]1O)C(=O)N1CCC(CC1)Nc1ccc2CN(Cc2c1)S(=O)(=O)c1ccc(O)cc1O |r,wU:5.5,7.8,wD:1.0,(30.24,-16.6,;29.48,-15.26,;27.95,-15.26,;27.18,-13.93,;27.95,-12.59,;29.49,-12.6,;30.27,-11.27,;30.26,-13.93,;31.8,-13.94,;25.64,-13.93,;24.87,-12.59,;24.87,-15.26,;25.64,-16.6,;24.87,-17.92,;23.33,-17.92,;22.56,-16.6,;23.33,-15.26,;22.56,-19.26,;21.02,-19.26,;20.25,-17.94,;18.72,-17.94,;17.96,-19.27,;16.46,-19.59,;16.3,-21.13,;17.71,-21.75,;18.73,-20.59,;20.26,-20.59,;14.96,-21.9,;15.73,-23.23,;14.19,-23.23,;13.63,-21.14,;13.63,-19.59,;12.29,-18.82,;10.96,-19.59,;9.63,-18.82,;10.96,-21.14,;12.3,-21.91,;12.3,-23.45,)|
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n/an/a 432n/an/an/an/an/an/a



National Institute of Biological Science

Curated by ChEMBL




J Med Chem 60: 1142-1150 (2017)

More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase isoform 2 (PDHK2)


(Homo sapiens (Human))
BDBM227594
PNG
(PS10)
Show SMILES Oc1ccc(c(O)c1)S(=O)(=O)N1Cc2cc(O)cc(O)c2C1
Show InChI InChI=1S/C14H13NO6S/c16-9-1-2-14(13(19)4-9)22(20,21)15-6-8-3-10(17)5-12(18)11(8)7-15/h1-5,16-19H,6-7H2
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n/an/a 456n/an/an/an/an/an/a



National Institute of Biological Science

Curated by ChEMBL




J Med Chem 60: 1142-1150 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Pyruvate dehydrogenase kinase isoform 2 (PDHK2)


(Homo sapiens (Human))
BDBM50232925
PNG
(CHEMBL4095603)
Show SMILES OC(=O)c1ccccc1C(=O)N1CCC(CC1)Nc1ccc2CN(Cc2c1)S(=O)(=O)c1ccc(O)cc1O
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n/an/a 565n/an/an/an/an/an/a



National Institute of Biological Science

Curated by ChEMBL




J Med Chem 60: 1142-1150 (2017)

More data for this
Ligand-Target Pair
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