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PubMed code 21802008

Compile data set for download or QSAR
Found 10 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Aurora kinase A


(Homo sapiens (human))
BDBM81552
PNG
(Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 1...)
Show SMILES CN1c2ccccc2C(=O)N(C)c2cnc(Nc3ccc(cc3)N3CCC(O)CC3)nc12
Show InChI InChI=1S/C24H26N6O2/c1-28-20-6-4-3-5-19(20)23(32)29(2)21-15-25-24(27-22(21)28)26-16-7-9-17(10-8-16)30-13-11-18(31)12-14-30/h3-10,15,18,31H,11-14H2,1-2H3,(H,25,26,27)
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n/an/a 8n/an/an/an/an/an/a



Harvard Medical School



Assay Description
In vitro biochemical assays were performed in parallel to determine the most potent tool compound.


Chem Biol 18: 868-79 (2011)


Article DOI: 10.1016/j.chembiol.2011.05.010
BindingDB Entry DOI: 10.7270/Q2HD7T57
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM81552
PNG
(Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 1...)
Show SMILES CN1c2ccccc2C(=O)N(C)c2cnc(Nc3ccc(cc3)N3CCC(O)CC3)nc12
Show InChI InChI=1S/C24H26N6O2/c1-28-20-6-4-3-5-19(20)23(32)29(2)21-15-25-24(27-22(21)28)26-16-7-9-17(10-8-16)30-13-11-18(31)12-14-30/h3-10,15,18,31H,11-14H2,1-2H3,(H,25,26,27)
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n/an/a 24n/an/an/an/an/an/a



Harvard Medical School



Assay Description
In vitro biochemical assays were performed in parallel to determine the most potent tool compound.


Chem Biol 18: 868-79 (2011)


Article DOI: 10.1016/j.chembiol.2011.05.010
BindingDB Entry DOI: 10.7270/Q2HD7T57
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora-C


(Homo sapiens (human))
BDBM81552
PNG
(Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 1...)
Show SMILES CN1c2ccccc2C(=O)N(C)c2cnc(Nc3ccc(cc3)N3CCC(O)CC3)nc12
Show InChI InChI=1S/C24H26N6O2/c1-28-20-6-4-3-5-19(20)23(32)29(2)21-15-25-24(27-22(21)28)26-16-7-9-17(10-8-16)30-13-11-18(31)12-14-30/h3-10,15,18,31H,11-14H2,1-2H3,(H,25,26,27)
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n/an/a 41n/an/an/an/an/an/a



Harvard Medical School



Assay Description
In vitro biochemical assays were performed in parallel to determine the most potent tool compound.


Chem Biol 18: 868-79 (2011)


Article DOI: 10.1016/j.chembiol.2011.05.010
BindingDB Entry DOI: 10.7270/Q2HD7T57
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-2


(Homo sapiens (human))
BDBM81550
PNG
(Furan thiazolidinediones, A47)
Show SMILES N=C1NC(=O)\C(S1)=C/c1ccc(o1)-c1cncc2ccccc12
Show InChI InChI=1S/C17H11N3O2S/c18-17-20-16(21)15(23-17)7-11-5-6-14(22-11)13-9-19-8-10-3-1-2-4-12(10)13/h1-9H,(H2,18,20,21)/b15-7+
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n/an/a 49 23n/an/an/an/an/a



Harvard Medical School



Assay Description
In vitro biochemical assays were performed in parallel to determine the most potent tool compound.


Chem Biol 18: 868-79 (2011)


Article DOI: 10.1016/j.chembiol.2011.05.010
BindingDB Entry DOI: 10.7270/Q2HD7T57
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PIM


(Homo sapiens (Human))
BDBM81550
PNG
(Furan thiazolidinediones, A47)
Show SMILES N=C1NC(=O)\C(S1)=C/c1ccc(o1)-c1cncc2ccccc12
Show InChI InChI=1S/C17H11N3O2S/c18-17-20-16(21)15(23-17)7-11-5-6-14(22-11)13-9-19-8-10-3-1-2-4-12(10)13/h1-9H,(H2,18,20,21)/b15-7+
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n/an/a 49 40n/an/an/an/an/a



Harvard Medical School



Assay Description
In vitro biochemical assays were performed in parallel to determine the most potent tool compound.


Chem Biol 18: 868-79 (2011)


Article DOI: 10.1016/j.chembiol.2011.05.010
BindingDB Entry DOI: 10.7270/Q2HD7T57
More data for this
Ligand-Target Pair
Homeodomain-interacting protein kinase 2 (HIPK2)


(Homo sapiens (Human))
BDBM81551
PNG
(Furan thiazolidinediones, A64)
Show SMILES N=C1NC(=O)\C(S1)=C/c1c[nH]c(=O)c(c1)-c1ccc(nc1)N1CCNCC1
Show InChI InChI=1S/C18H18N6O2S/c19-18-23-17(26)14(27-18)8-11-7-13(16(25)22-9-11)12-1-2-15(21-10-12)24-5-3-20-4-6-24/h1-2,7-10,20H,3-6H2,(H,22,25)(H2,19,23,26)/b14-8+
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n/an/a 74 9.5n/an/an/an/an/a



Harvard Medical School



Assay Description
In vitro biochemical assays were performed in parallel to determine the most potent tool compound.


Chem Biol 18: 868-79 (2011)


Article DOI: 10.1016/j.chembiol.2011.05.010
BindingDB Entry DOI: 10.7270/Q2HD7T57
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM36486
PNG
(9-Cyclopentyl-2-(2-ethoxy-4-(4-hydroxypiperidin-1-...)
Show SMILES CCOc1cc(ccc1Nc1ncc2N(C)C(=O)CCN(C3CCCC3)c2n1)N1CCC(O)CC1
Show InChI InChI=1S/C26H36N6O3/c1-3-35-23-16-19(31-13-10-20(33)11-14-31)8-9-21(23)28-26-27-17-22-25(29-26)32(18-6-4-5-7-18)15-12-24(34)30(22)2/h8-9,16-18,20,33H,3-7,10-15H2,1-2H3,(H,27,28,29)
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n/an/a 145 26n/an/an/an/an/a



Harvard Medical School



Assay Description
In vitro biochemical assays were performed in parallel to determine the most potent tool compound.


Chem Biol 18: 868-79 (2011)


Article DOI: 10.1016/j.chembiol.2011.05.010
BindingDB Entry DOI: 10.7270/Q2HD7T57
More data for this
Ligand-Target Pair
Extracellular signal-regulated kinase 5 (ERK5)


(Homo sapiens (Human))
BDBM50337134
PNG
(2-((2-ethoxy-4-(4-hydroxypiperidin-1-yl)phenyl)ami...)
Show SMILES CCOc1cc(ccc1Nc1ncc2N(C)C(=O)c3ccccc3N(C)c2n1)N1CCC(O)CC1
Show InChI InChI=1S/C26H30N6O3/c1-4-35-23-15-17(32-13-11-18(33)12-14-32)9-10-20(23)28-26-27-16-22-24(29-26)30(2)21-8-6-5-7-19(21)25(34)31(22)3/h5-10,15-16,18,33H,4,11-14H2,1-3H3,(H,27,28,29)
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n/an/an/a 80n/an/an/an/an/a



Harvard Medical School



Assay Description
In vitro biochemical assays were performed in parallel to determine the most potent tool compound.


Chem Biol 18: 868-79 (2011)


Article DOI: 10.1016/j.chembiol.2011.05.010
BindingDB Entry DOI: 10.7270/Q2HD7T57
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-3


(Homo sapiens (Human))
BDBM81550
PNG
(Furan thiazolidinediones, A47)
Show SMILES N=C1NC(=O)\C(S1)=C/c1ccc(o1)-c1cncc2ccccc12
Show InChI InChI=1S/C17H11N3O2S/c18-17-20-16(21)15(23-17)7-11-5-6-14(22-11)13-9-19-8-10-3-1-2-4-12(10)13/h1-9H,(H2,18,20,21)/b15-7+
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n/an/an/a 13n/an/an/an/an/a



Harvard Medical School



Assay Description
In vitro biochemical assays were performed in parallel to determine the most potent tool compound.


Chem Biol 18: 868-79 (2011)


Article DOI: 10.1016/j.chembiol.2011.05.010
BindingDB Entry DOI: 10.7270/Q2HD7T57
More data for this
Ligand-Target Pair
Tyrosine kinase non-receptor protein 2


(Homo sapiens (Human))
BDBM50337126
PNG
(2-(2-methoxy-4-(4-methylpiperazin-1-yl)phenylamino...)
Show SMILES COc1cc(ccc1Nc1ncc2NC(=O)c3ccccc3N(C)c2n1)N1CCN(C)CC1
Show InChI InChI=1S/C24H27N7O2/c1-29-10-12-31(13-11-29)16-8-9-18(21(14-16)33-3)27-24-25-15-19-22(28-24)30(2)20-7-5-4-6-17(20)23(32)26-19/h4-9,14-15H,10-13H2,1-3H3,(H,26,32)(H,25,27,28)
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n/an/an/a 15n/an/an/an/an/a



Harvard Medical School



Assay Description
In vitro biochemical assays were performed in parallel to determine the most potent tool compound.


Chem Biol 18: 868-79 (2011)


Article DOI: 10.1016/j.chembiol.2011.05.010
BindingDB Entry DOI: 10.7270/Q2HD7T57
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%