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Compile Data Set for Download or QSAR

Found 44 hits with Last Name = 'aivazian' and Initial = 'd'   
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
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50352206
PNG
(CHEMBL1825089)
Show SMILES CS(=O)(=O)N(CCN1CCOCC1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1
Show InChI InChI=1S/C25H35N7O3S/c1-36(33,34)31(13-12-30-14-16-35-17-15-30)22-10-8-21(9-11-22)28-25-26-18-20-19-27-32(24(20)29-25)23-6-4-2-3-5-7-23/h8-11,18-19,23H,2-7,12-17H2,1H3,(H,26,28,29)
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n/an/a 1n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 using a fluorescent probe 7-methoxy-4-trifluoromethylcoumarin


Bioorg Med Chem Lett 21: 5633-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.129
BindingDB Entry DOI: 10.7270/Q2HM58VW
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM50352202
PNG
(CHEMBL1825101)
Show SMILES CS(=O)(=O)N(CCN)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1
Show InChI InChI=1S/C20H28N8O2S/c1-31(29,30)27(11-10-21)18-9-8-16(14-22-18)25-20-23-12-15-13-24-28(19(15)26-20)17-6-4-2-3-5-7-17/h8-9,12-14,17H,2-7,10-11,21H2,1H3,(H,23,25,26)
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n/an/a 3n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK1/Cyclin B assessed as phosphorylation of Z-lyte Peptide at 0.017 to 30 nM by FRET assay


Bioorg Med Chem Lett 21: 5633-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.129
BindingDB Entry DOI: 10.7270/Q2HM58VW
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM50352200
PNG
(CHEMBL1825100)
Show SMILES CS(=O)(=O)N(CCO)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1
Show InChI InChI=1S/C20H27N7O3S/c1-31(29,30)26(10-11-28)18-9-8-16(14-21-18)24-20-22-12-15-13-23-27(19(15)25-20)17-6-4-2-3-5-7-17/h8-9,12-14,17,28H,2-7,10-11H2,1H3,(H,22,24,25)
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n/an/a 4n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK1/Cyclin B assessed as phosphorylation of Z-lyte Peptide at 0.017 to 30 nM by FRET assay


Bioorg Med Chem Lett 21: 5633-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.129
BindingDB Entry DOI: 10.7270/Q2HM58VW
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM50352209
PNG
(CHEMBL1825092)
Show SMILES CC(C)N(c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1)S(C)(=O)=O
Show InChI InChI=1S/C22H30N6O2S/c1-16(2)28(31(3,29)30)20-12-10-18(11-13-20)25-22-23-14-17-15-24-27(21(17)26-22)19-8-6-4-5-7-9-19/h10-16,19H,4-9H2,1-3H3,(H,23,25,26)
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n/an/a 5n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase A assessed as phosphorylation of Lats2 substrate at 0.017 to 30 nM by FRET assay


Bioorg Med Chem Lett 21: 5633-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.129
BindingDB Entry DOI: 10.7270/Q2HM58VW
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM50352208
PNG
(CHEMBL1825090)
Show SMILES CS(=O)(=O)N(CCCN1CCOCC1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1
Show InChI InChI=1S/C26H37N7O3S/c1-37(34,35)32(14-6-13-31-15-17-36-18-16-31)23-11-9-22(10-12-23)29-26-27-19-21-20-28-33(25(21)30-26)24-7-4-2-3-5-8-24/h9-12,19-20,24H,2-8,13-18H2,1H3,(H,27,29,30)
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n/an/a 5n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase A assessed as phosphorylation of Lats2 substrate at 0.017 to 30 nM by FRET assay


Bioorg Med Chem Lett 21: 5633-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.129
BindingDB Entry DOI: 10.7270/Q2HM58VW
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM50352208
PNG
(CHEMBL1825090)
Show SMILES CS(=O)(=O)N(CCCN1CCOCC1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1
Show InChI InChI=1S/C26H37N7O3S/c1-37(34,35)32(14-6-13-31-15-17-36-18-16-31)23-11-9-22(10-12-23)29-26-27-19-21-20-28-33(25(21)30-26)24-7-4-2-3-5-8-24/h9-12,19-20,24H,2-8,13-18H2,1H3,(H,27,29,30)
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n/an/a 5n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK1/Cyclin B assessed as phosphorylation of Z-lyte Peptide at 0.017 to 30 nM by FRET assay


Bioorg Med Chem Lett 21: 5633-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.129
BindingDB Entry DOI: 10.7270/Q2HM58VW
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM50352212
PNG
(CHEMBL1821761)
Show SMILES CS(=O)(=O)N(CCO)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1
Show InChI InChI=1S/C21H28N6O3S/c1-31(29,30)26(12-13-28)18-10-8-17(9-11-18)24-21-22-14-16-15-23-27(20(16)25-21)19-6-4-2-3-5-7-19/h8-11,14-15,19,28H,2-7,12-13H2,1H3,(H,22,24,25)
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n/an/a 5n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK1/Cyclin B assessed as phosphorylation of Z-lyte Peptide at 0.017 to 30 nM by FRET assay


Bioorg Med Chem Lett 21: 5633-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.129
BindingDB Entry DOI: 10.7270/Q2HM58VW
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM50352215
PNG
(CHEMBL1825093)
Show SMILES CS(=O)(=O)N(CCN)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1
Show InChI InChI=1S/C21H29N7O2S/c1-31(29,30)27(13-12-22)18-10-8-17(9-11-18)25-21-23-14-16-15-24-28(20(16)26-21)19-6-4-2-3-5-7-19/h8-11,14-15,19H,2-7,12-13,22H2,1H3,(H,23,25,26)
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n/an/a 5n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK1/Cyclin B assessed as phosphorylation of Z-lyte Peptide at 0.017 to 30 nM by FRET assay


Bioorg Med Chem Lett 21: 5633-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.129
BindingDB Entry DOI: 10.7270/Q2HM58VW
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM50352210
PNG
(CHEMBL1825091)
Show SMILES CS(=O)(=O)N(CCCO)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1
Show InChI InChI=1S/C22H30N6O3S/c1-32(30,31)27(13-6-14-29)19-11-9-18(10-12-19)25-22-23-15-17-16-24-28(21(17)26-22)20-7-4-2-3-5-8-20/h9-12,15-16,20,29H,2-8,13-14H2,1H3,(H,23,25,26)
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n/an/a 6n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK1/Cyclin B assessed as phosphorylation of Z-lyte Peptide at 0.017 to 30 nM by FRET assay


Bioorg Med Chem Lett 21: 5633-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.129
BindingDB Entry DOI: 10.7270/Q2HM58VW
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM50352210
PNG
(CHEMBL1825091)
Show SMILES CS(=O)(=O)N(CCCO)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1
Show InChI InChI=1S/C22H30N6O3S/c1-32(30,31)27(13-6-14-29)19-11-9-18(10-12-19)25-22-23-15-17-16-24-28(21(17)26-22)20-7-4-2-3-5-8-20/h9-12,15-16,20,29H,2-8,13-14H2,1H3,(H,23,25,26)
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n/an/a 6n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase A assessed as phosphorylation of Lats2 substrate at 0.017 to 30 nM by FRET assay


Bioorg Med Chem Lett 21: 5633-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.129
BindingDB Entry DOI: 10.7270/Q2HM58VW
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM50352211
PNG
(CHEMBL1825095)
Show SMILES CS(=O)(=O)N(CCCN1CCCCC1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1
Show InChI InChI=1S/C27H39N7O2S/c1-37(35,36)33(19-9-18-32-16-7-4-8-17-32)24-14-12-23(13-15-24)30-27-28-20-22-21-29-34(26(22)31-27)25-10-5-2-3-6-11-25/h12-15,20-21,25H,2-11,16-19H2,1H3,(H,28,30,31)
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n/an/a 6n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK1/Cyclin B assessed as phosphorylation of Z-lyte Peptide at 0.017 to 30 nM by FRET assay


Bioorg Med Chem Lett 21: 5633-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.129
BindingDB Entry DOI: 10.7270/Q2HM58VW
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM50352205
PNG
(CHEMBL1825096)
Show SMILES CS(=O)(=O)Nc1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1
Show InChI InChI=1S/C18H23N7O2S/c1-28(26,27)24-16-9-8-14(12-19-16)22-18-20-10-13-11-21-25(17(13)23-18)15-6-4-2-3-5-7-15/h8-12,15H,2-7H2,1H3,(H,19,24)(H,20,22,23)
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n/an/a 7n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK1/Cyclin B assessed as phosphorylation of Z-lyte Peptide at 0.017 to 30 nM by FRET assay


Bioorg Med Chem Lett 21: 5633-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.129
BindingDB Entry DOI: 10.7270/Q2HM58VW
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM50352211
PNG
(CHEMBL1825095)
Show SMILES CS(=O)(=O)N(CCCN1CCCCC1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1
Show InChI InChI=1S/C27H39N7O2S/c1-37(35,36)33(19-9-18-32-16-7-4-8-17-32)24-14-12-23(13-15-24)30-27-28-20-22-21-29-34(26(22)31-27)25-10-5-2-3-6-11-25/h12-15,20-21,25H,2-11,16-19H2,1H3,(H,28,30,31)
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n/an/a 9n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase A assessed as phosphorylation of Lats2 substrate at 0.017 to 30 nM by FRET assay


Bioorg Med Chem Lett 21: 5633-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.129
BindingDB Entry DOI: 10.7270/Q2HM58VW
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM50352203
PNG
(CHEMBL1825099)
Show SMILES CN(C)CCN(c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1)S(C)(=O)=O
Show InChI InChI=1S/C22H32N8O2S/c1-28(2)12-13-29(33(3,31)32)20-11-10-18(16-23-20)26-22-24-14-17-15-25-30(21(17)27-22)19-8-6-4-5-7-9-19/h10-11,14-16,19H,4-9,12-13H2,1-3H3,(H,24,26,27)
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n/an/a 10n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK1/Cyclin B assessed as phosphorylation of Z-lyte Peptide at 0.017 to 30 nM by FRET assay


Bioorg Med Chem Lett 21: 5633-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.129
BindingDB Entry DOI: 10.7270/Q2HM58VW
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM50352204
PNG
(CHEMBL1825098)
Show SMILES CS(=O)(=O)N(CCN1CCCC1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1
Show InChI InChI=1S/C24H34N8O2S/c1-35(33,34)31(15-14-30-12-6-7-13-30)22-11-10-20(18-25-22)28-24-26-16-19-17-27-32(23(19)29-24)21-8-4-2-3-5-9-21/h10-11,16-18,21H,2-9,12-15H2,1H3,(H,26,28,29)
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n/an/a 10n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK1/Cyclin B assessed as phosphorylation of Z-lyte Peptide at 0.017 to 30 nM by FRET assay


Bioorg Med Chem Lett 21: 5633-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.129
BindingDB Entry DOI: 10.7270/Q2HM58VW
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM50352214
PNG
(CHEMBL1825102)
Show SMILES CS(=O)(=O)N(Cc1ccncc1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1
Show InChI InChI=1S/C24H28N8O2S/c1-35(33,34)31(17-18-10-12-25-13-11-18)22-9-8-20(16-26-22)29-24-27-14-19-15-28-32(23(19)30-24)21-6-4-2-3-5-7-21/h8-16,21H,2-7,17H2,1H3,(H,27,29,30)
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n/an/a 13n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK1/Cyclin B assessed as phosphorylation of Z-lyte Peptide at 0.017 to 30 nM by FRET assay


Bioorg Med Chem Lett 21: 5633-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.129
BindingDB Entry DOI: 10.7270/Q2HM58VW
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM50352212
PNG
(CHEMBL1821761)
Show SMILES CS(=O)(=O)N(CCO)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1
Show InChI InChI=1S/C21H28N6O3S/c1-31(29,30)26(12-13-28)18-10-8-17(9-11-18)24-21-22-14-16-15-23-27(20(16)25-21)19-6-4-2-3-5-7-19/h8-11,14-15,19,28H,2-7,12-13H2,1H3,(H,22,24,25)
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n/an/a 13n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase A assessed as phosphorylation of Lats2 substrate at 0.017 to 30 nM by FRET assay


Bioorg Med Chem Lett 21: 5633-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.129
BindingDB Entry DOI: 10.7270/Q2HM58VW
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM50352206
PNG
(CHEMBL1825089)
Show SMILES CS(=O)(=O)N(CCN1CCOCC1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1
Show InChI InChI=1S/C25H35N7O3S/c1-36(33,34)31(13-12-30-14-16-35-17-15-30)22-10-8-21(9-11-22)28-25-26-18-20-19-27-32(24(20)29-25)23-6-4-2-3-5-7-23/h8-11,18-19,23H,2-7,12-17H2,1H3,(H,26,28,29)
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n/an/a 14n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase A assessed as phosphorylation of Lats2 substrate at 0.017 to 30 nM by FRET assay


Bioorg Med Chem Lett 21: 5633-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.129
BindingDB Entry DOI: 10.7270/Q2HM58VW
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM50352205
PNG
(CHEMBL1825096)
Show SMILES CS(=O)(=O)Nc1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1
Show InChI InChI=1S/C18H23N7O2S/c1-28(26,27)24-16-9-8-14(12-19-16)22-18-20-10-13-11-21-25(17(13)23-18)15-6-4-2-3-5-7-15/h8-12,15H,2-7H2,1H3,(H,19,24)(H,20,22,23)
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n/an/a 17n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase A assessed as phosphorylation of Lats2 substrate at 0.017 to 30 nM by FRET assay


Bioorg Med Chem Lett 21: 5633-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.129
BindingDB Entry DOI: 10.7270/Q2HM58VW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM50352215
PNG
(CHEMBL1825093)
Show SMILES CS(=O)(=O)N(CCN)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1
Show InChI InChI=1S/C21H29N7O2S/c1-31(29,30)27(13-12-22)18-10-8-17(9-11-18)25-21-23-14-16-15-24-28(20(16)26-21)19-6-4-2-3-5-7-19/h8-11,14-15,19H,2-7,12-13,22H2,1H3,(H,23,25,26)
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n/an/a 20n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase A assessed as phosphorylation of Lats2 substrate at 0.017 to 30 nM by FRET assay


Bioorg Med Chem Lett 21: 5633-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.129
BindingDB Entry DOI: 10.7270/Q2HM58VW
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM50352206
PNG
(CHEMBL1825089)
Show SMILES CS(=O)(=O)N(CCN1CCOCC1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1
Show InChI InChI=1S/C25H35N7O3S/c1-36(33,34)31(13-12-30-14-16-35-17-15-30)22-10-8-21(9-11-22)28-25-26-18-20-19-27-32(24(20)29-25)23-6-4-2-3-5-7-23/h8-11,18-19,23H,2-7,12-17H2,1H3,(H,26,28,29)
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n/an/a 23n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK1/Cyclin B assessed as phosphorylation of Z-lyte Peptide at 0.017 to 30 nM by FRET assay


Bioorg Med Chem Lett 21: 5633-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.129
BindingDB Entry DOI: 10.7270/Q2HM58VW
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM50352213
PNG
(CHEMBL1825094)
Show SMILES CS(=O)(=O)N(Cc1ccncc1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1
Show InChI InChI=1S/C25H29N7O2S/c1-35(33,34)31(18-19-12-14-26-15-13-19)22-10-8-21(9-11-22)29-25-27-16-20-17-28-32(24(20)30-25)23-6-4-2-3-5-7-23/h8-17,23H,2-7,18H2,1H3,(H,27,29,30)
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n/an/a 23n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK1/Cyclin B assessed as phosphorylation of Z-lyte Peptide at 0.017 to 30 nM by FRET assay


Bioorg Med Chem Lett 21: 5633-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.129
BindingDB Entry DOI: 10.7270/Q2HM58VW
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50352206
PNG
(CHEMBL1825089)
Show SMILES CS(=O)(=O)N(CCN1CCOCC1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1
Show InChI InChI=1S/C25H35N7O3S/c1-36(33,34)31(13-12-30-14-16-35-17-15-30)22-10-8-21(9-11-22)28-25-26-18-20-19-27-32(24(20)29-25)23-6-4-2-3-5-7-23/h8-11,18-19,23H,2-7,12-17H2,1H3,(H,26,28,29)
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n/an/a 30n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


Bioorg Med Chem Lett 21: 5633-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.129
BindingDB Entry DOI: 10.7270/Q2HM58VW
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM50352213
PNG
(CHEMBL1825094)
Show SMILES CS(=O)(=O)N(Cc1ccncc1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1
Show InChI InChI=1S/C25H29N7O2S/c1-35(33,34)31(18-19-12-14-26-15-13-19)22-10-8-21(9-11-22)29-25-27-16-20-17-28-32(24(20)30-25)23-6-4-2-3-5-7-23/h8-17,23H,2-7,18H2,1H3,(H,27,29,30)
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n/an/a 30n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase A assessed as phosphorylation of Lats2 substrate at 0.017 to 30 nM by FRET assay


Bioorg Med Chem Lett 21: 5633-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.129
BindingDB Entry DOI: 10.7270/Q2HM58VW
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM50352201
PNG
(CHEMBL1825097)
Show SMILES CS(=O)(=O)N(CCN1CCOCC1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1
Show InChI InChI=1S/C24H34N8O3S/c1-36(33,34)31(11-10-30-12-14-35-15-13-30)22-9-8-20(18-25-22)28-24-26-16-19-17-27-32(23(19)29-24)21-6-4-2-3-5-7-21/h8-9,16-18,21H,2-7,10-15H2,1H3,(H,26,28,29)
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n/an/a 31n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK1/Cyclin B assessed as phosphorylation of Z-lyte Peptide at 0.017 to 30 nM by FRET assay


Bioorg Med Chem Lett 21: 5633-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.129
BindingDB Entry DOI: 10.7270/Q2HM58VW
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50352206
PNG
(CHEMBL1825089)
Show SMILES CS(=O)(=O)N(CCN1CCOCC1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1
Show InChI InChI=1S/C25H35N7O3S/c1-36(33,34)31(13-12-30-14-16-35-17-15-30)22-10-8-21(9-11-22)28-25-26-18-20-19-27-32(24(20)29-25)23-6-4-2-3-5-7-23/h8-11,18-19,23H,2-7,12-17H2,1H3,(H,26,28,29)
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n/an/a 40n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 using a fluorescent probe 7-benzyloxyquinoline


Bioorg Med Chem Lett 21: 5633-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.129
BindingDB Entry DOI: 10.7270/Q2HM58VW
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50352206
PNG
(CHEMBL1825089)
Show SMILES CS(=O)(=O)N(CCN1CCOCC1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1
Show InChI InChI=1S/C25H35N7O3S/c1-36(33,34)31(13-12-30-14-16-35-17-15-30)22-10-8-21(9-11-22)28-25-26-18-20-19-27-32(24(20)29-25)23-6-4-2-3-5-7-23/h8-11,18-19,23H,2-7,12-17H2,1H3,(H,26,28,29)
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n/an/a 40n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 using a fluorescent probe 7-benzyloxy-4(trifluoromethyl)-coumarin


Bioorg Med Chem Lett 21: 5633-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.129
BindingDB Entry DOI: 10.7270/Q2HM58VW
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM50352209
PNG
(CHEMBL1825092)
Show SMILES CC(C)N(c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1)S(C)(=O)=O
Show InChI InChI=1S/C22H30N6O2S/c1-16(2)28(31(3,29)30)20-12-10-18(11-13-20)25-22-23-14-17-15-24-27(21(17)26-22)19-8-6-4-5-7-9-19/h10-16,19H,4-9H2,1-3H3,(H,23,25,26)
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n/an/a 90n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK1/Cyclin B assessed as phosphorylation of Z-lyte Peptide at 0.017 to 30 nM by FRET assay


Bioorg Med Chem Lett 21: 5633-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.129
BindingDB Entry DOI: 10.7270/Q2HM58VW
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM50352214
PNG
(CHEMBL1825102)
Show SMILES CS(=O)(=O)N(Cc1ccncc1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1
Show InChI InChI=1S/C24H28N8O2S/c1-35(33,34)31(17-18-10-12-25-13-11-18)22-9-8-20(16-26-22)29-24-27-14-19-15-28-32(23(19)30-24)21-6-4-2-3-5-7-21/h8-16,21H,2-7,17H2,1H3,(H,27,29,30)
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n/an/a 95n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase A assessed as phosphorylation of Lats2 substrate at 0.017 to 30 nM by FRET assay


Bioorg Med Chem Lett 21: 5633-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.129
BindingDB Entry DOI: 10.7270/Q2HM58VW
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM50352200
PNG
(CHEMBL1825100)
Show SMILES CS(=O)(=O)N(CCO)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1
Show InChI InChI=1S/C20H27N7O3S/c1-31(29,30)26(10-11-28)18-9-8-16(14-21-18)24-20-22-12-15-13-23-27(19(15)25-20)17-6-4-2-3-5-7-17/h8-9,12-14,17,28H,2-7,10-11H2,1H3,(H,22,24,25)
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n/an/a 110n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase A assessed as phosphorylation of Lats2 substrate at 0.017 to 30 nM by FRET assay


Bioorg Med Chem Lett 21: 5633-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.129
BindingDB Entry DOI: 10.7270/Q2HM58VW
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM50352201
PNG
(CHEMBL1825097)
Show SMILES CS(=O)(=O)N(CCN1CCOCC1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1
Show InChI InChI=1S/C24H34N8O3S/c1-36(33,34)31(11-10-30-12-14-35-15-13-30)22-9-8-20(18-25-22)28-24-26-16-19-17-27-32(23(19)29-24)21-6-4-2-3-5-7-21/h8-9,16-18,21H,2-7,10-15H2,1H3,(H,26,28,29)
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n/an/a 150n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase A assessed as phosphorylation of Lats2 substrate at 0.017 to 30 nM by FRET assay


Bioorg Med Chem Lett 21: 5633-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.129
BindingDB Entry DOI: 10.7270/Q2HM58VW
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM50352202
PNG
(CHEMBL1825101)
Show SMILES CS(=O)(=O)N(CCN)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1
Show InChI InChI=1S/C20H28N8O2S/c1-31(29,30)27(11-10-21)18-9-8-16(14-22-18)25-20-23-12-15-13-24-28(19(15)26-20)17-6-4-2-3-5-7-17/h8-9,12-14,17H,2-7,10-11,21H2,1H3,(H,23,25,26)
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n/an/a 180n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase A assessed as phosphorylation of Lats2 substrate at 0.017 to 30 nM by FRET assay


Bioorg Med Chem Lett 21: 5633-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.129
BindingDB Entry DOI: 10.7270/Q2HM58VW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM50352203
PNG
(CHEMBL1825099)
Show SMILES CN(C)CCN(c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1)S(C)(=O)=O
Show InChI InChI=1S/C22H32N8O2S/c1-28(2)12-13-29(33(3,31)32)20-11-10-18(16-23-20)26-22-24-14-17-15-25-30(21(17)27-22)19-8-6-4-5-7-9-19/h10-11,14-16,19H,4-9,12-13H2,1-3H3,(H,24,26,27)
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n/an/a 260n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase A assessed as phosphorylation of Lats2 substrate at 0.017 to 30 nM by FRET assay


Bioorg Med Chem Lett 21: 5633-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.129
BindingDB Entry DOI: 10.7270/Q2HM58VW
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM50352204
PNG
(CHEMBL1825098)
Show SMILES CS(=O)(=O)N(CCN1CCCC1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1
Show InChI InChI=1S/C24H34N8O2S/c1-35(33,34)31(15-14-30-12-6-7-13-30)22-11-10-20(18-25-22)28-24-26-16-19-17-27-32(23(19)29-24)21-8-4-2-3-5-9-21/h10-11,16-18,21H,2-9,12-15H2,1H3,(H,26,28,29)
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n/an/a 350n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase A assessed as phosphorylation of Lats2 substrate at 0.017 to 30 nM by FRET assay


Bioorg Med Chem Lett 21: 5633-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.129
BindingDB Entry DOI: 10.7270/Q2HM58VW
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50352205
PNG
(CHEMBL1825096)
Show SMILES CS(=O)(=O)Nc1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1
Show InChI InChI=1S/C18H23N7O2S/c1-28(26,27)24-16-9-8-14(12-19-16)22-18-20-10-13-11-21-25(17(13)23-18)15-6-4-2-3-5-7-15/h8-12,15H,2-7H2,1H3,(H,19,24)(H,20,22,23)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 using a fluorescent probe 7-benzyloxy-4(trifluoromethyl)-coumarin


Bioorg Med Chem Lett 21: 5633-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.129
BindingDB Entry DOI: 10.7270/Q2HM58VW
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50352205
PNG
(CHEMBL1825096)
Show SMILES CS(=O)(=O)Nc1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1
Show InChI InChI=1S/C18H23N7O2S/c1-28(26,27)24-16-9-8-14(12-19-16)22-18-20-10-13-11-21-25(17(13)23-18)15-6-4-2-3-5-7-15/h8-12,15H,2-7H2,1H3,(H,19,24)(H,20,22,23)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 using a fluorescent probe 7-benzyloxyquinoline


Bioorg Med Chem Lett 21: 5633-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.129
BindingDB Entry DOI: 10.7270/Q2HM58VW
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50352205
PNG
(CHEMBL1825096)
Show SMILES CS(=O)(=O)Nc1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1
Show InChI InChI=1S/C18H23N7O2S/c1-28(26,27)24-16-9-8-14(12-19-16)22-18-20-10-13-11-21-25(17(13)23-18)15-6-4-2-3-5-7-15/h8-12,15H,2-7H2,1H3,(H,19,24)(H,20,22,23)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


Bioorg Med Chem Lett 21: 5633-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.129
BindingDB Entry DOI: 10.7270/Q2HM58VW
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50352205
PNG
(CHEMBL1825096)
Show SMILES CS(=O)(=O)Nc1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1
Show InChI InChI=1S/C18H23N7O2S/c1-28(26,27)24-16-9-8-14(12-19-16)22-18-20-10-13-11-21-25(17(13)23-18)15-6-4-2-3-5-7-15/h8-12,15H,2-7H2,1H3,(H,19,24)(H,20,22,23)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 using a fluorescent probe 7-methoxy-4-trifluoromethylcoumarin


Bioorg Med Chem Lett 21: 5633-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.129
BindingDB Entry DOI: 10.7270/Q2HM58VW
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50352206
PNG
(CHEMBL1825089)
Show SMILES CS(=O)(=O)N(CCN1CCOCC1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1
Show InChI InChI=1S/C25H35N7O3S/c1-36(33,34)31(13-12-30-14-16-35-17-15-30)22-10-8-21(9-11-22)28-25-26-18-20-19-27-32(24(20)29-25)23-6-4-2-3-5-7-23/h8-11,18-19,23H,2-7,12-17H2,1H3,(H,26,28,29)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 using a fluorescent probe 3-[2-(N,N-diethyl-N-methylamino)ethyl]-7-methoxy-4methylcoumarin


Bioorg Med Chem Lett 21: 5633-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.129
BindingDB Entry DOI: 10.7270/Q2HM58VW
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM50352207
PNG
(CHEMBL1825103)
Show SMILES CS(=O)(=O)N(c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)nc1)S(C)(=O)=O
Show InChI InChI=1S/C19H25N7O4S2/c1-31(27,28)26(32(2,29)30)16-9-10-17(20-13-16)23-19-21-11-14-12-22-25(18(14)24-19)15-7-5-3-4-6-8-15/h9-13,15H,3-8H2,1-2H3,(H,20,21,23,24)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK1/Cyclin B assessed as phosphorylation of Z-lyte Peptide at 0.017 to 30 nM by FRET assay


Bioorg Med Chem Lett 21: 5633-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.129
BindingDB Entry DOI: 10.7270/Q2HM58VW
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50352205
PNG
(CHEMBL1825096)
Show SMILES CS(=O)(=O)Nc1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1
Show InChI InChI=1S/C18H23N7O2S/c1-28(26,27)24-16-9-8-14(12-19-16)22-18-20-10-13-11-21-25(17(13)23-18)15-6-4-2-3-5-7-15/h8-12,15H,2-7H2,1H3,(H,19,24)(H,20,22,23)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 using a fluorescent probe 3-[2-(N,N-diethyl-N-methylamino)ethyl]-7-methoxy-4methylcoumarin


Bioorg Med Chem Lett 21: 5633-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.129
BindingDB Entry DOI: 10.7270/Q2HM58VW
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM50352207
PNG
(CHEMBL1825103)
Show SMILES CS(=O)(=O)N(c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)nc1)S(C)(=O)=O
Show InChI InChI=1S/C19H25N7O4S2/c1-31(27,28)26(32(2,29)30)16-9-10-17(20-13-16)23-19-21-11-14-12-22-25(18(14)24-19)15-7-5-3-4-6-8-15/h9-13,15H,3-8H2,1-2H3,(H,20,21,23,24)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase A assessed as phosphorylation of Lats2 substrate at 0.017 to 30 nM by FRET assay


Bioorg Med Chem Lett 21: 5633-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.129
BindingDB Entry DOI: 10.7270/Q2HM58VW
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50352205
PNG
(CHEMBL1825096)
Show SMILES CS(=O)(=O)Nc1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1
Show InChI InChI=1S/C18H23N7O2S/c1-28(26,27)24-16-9-8-14(12-19-16)22-18-20-10-13-11-21-25(17(13)23-18)15-6-4-2-3-5-7-15/h8-12,15H,2-7H2,1H3,(H,19,24)(H,20,22,23)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2


Bioorg Med Chem Lett 21: 5633-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.129
BindingDB Entry DOI: 10.7270/Q2HM58VW
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50352206
PNG
(CHEMBL1825089)
Show SMILES CS(=O)(=O)N(CCN1CCOCC1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1
Show InChI InChI=1S/C25H35N7O3S/c1-36(33,34)31(13-12-30-14-16-35-17-15-30)22-10-8-21(9-11-22)28-25-26-18-20-19-27-32(24(20)29-25)23-6-4-2-3-5-7-23/h8-11,18-19,23H,2-7,12-17H2,1H3,(H,26,28,29)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2


Bioorg Med Chem Lett 21: 5633-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.129
BindingDB Entry DOI: 10.7270/Q2HM58VW
More data for this
Ligand-Target Pair