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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 488.5
BDBM147076
Wt: 488.5
BDBM147105
Wt: 488.5
BDBM147106

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 6 hits in this display   
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
Cyclin-dependent kinase 4


(Homo sapiens (Human))
BDBM147106
PNG
(US8957074, 147)
Show SMILES CN(C)C(=O)c1cc2cnc(Nc3ccc(cn3)N3CCN4CCC[C@@H]4C3=O)nc2n1C1CCCC1 |r|
Show InChI InChI=1S/C26H32N8O2/c1-31(2)24(35)21-14-17-15-28-26(30-23(17)34(21)18-6-3-4-7-18)29-22-10-9-19(16-27-22)33-13-12-32-11-5-8-20(32)25(33)36/h9-10,14-16,18,20H,3-8,11-13H2,1-2H3,(H,27,28,29,30)/t20-/m1/s1
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US Patent
n/an/a 27n/an/an/an/a7.522



Novartis AG

US Patent


Assay Description
An assay for monitoring CDK4/cyclin D1-catalyzed phosphorylation of pRb at the Ser780 site was performed using TR-FRET in a 384-well format, and was ...


US Patent US8957074 (2015)


BindingDB Entry DOI: 10.7270/Q2K0730S
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4


(Homo sapiens (Human))
BDBM147076
PNG
(US8957074, 116)
Show SMILES CN(C)C(=O)c1cc2cnc(Nc3ccc(cn3)N3CCN4CCCC4C3=O)nc2n1C1CCCC1
Show InChI InChI=1S/C26H32N8O2/c1-31(2)24(35)21-14-17-15-28-26(30-23(17)34(21)18-6-3-4-7-18)29-22-10-9-19(16-27-22)33-13-12-32-11-5-8-20(32)25(33)36/h9-10,14-16,18,20H,3-8,11-13H2,1-2H3,(H,27,28,29,30)
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US Patent
n/an/a 110n/an/an/an/a7.522



Novartis AG

US Patent


Assay Description
An assay for monitoring CDK4/cyclin D1-catalyzed phosphorylation of pRb at the Ser780 site was performed using TR-FRET in a 384-well format, and was ...


US Patent US8957074 (2015)


BindingDB Entry DOI: 10.7270/Q2K0730S
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4


(Homo sapiens (Human))
BDBM147105
PNG
(US8957074, 146)
Show SMILES CN(C)C(=O)c1cc2cnc(Nc3ccc(cn3)N3CCN4CCC[C@H]4C3=O)nc2n1C1CCCC1 |r|
Show InChI InChI=1S/C26H32N8O2/c1-31(2)24(35)21-14-17-15-28-26(30-23(17)34(21)18-6-3-4-7-18)29-22-10-9-19(16-27-22)33-13-12-32-11-5-8-20(32)25(33)36/h9-10,14-16,18,20H,3-8,11-13H2,1-2H3,(H,27,28,29,30)/t20-/m0/s1
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US Patent
n/an/a 619n/an/an/an/a7.522



Novartis AG

US Patent


Assay Description
An assay for monitoring CDK4/cyclin D1-catalyzed phosphorylation of pRb at the Ser780 site was performed using TR-FRET in a 384-well format, and was ...


US Patent US8957074 (2015)


BindingDB Entry DOI: 10.7270/Q2K0730S
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM147106
PNG
(US8957074, 147)
Show SMILES CN(C)C(=O)c1cc2cnc(Nc3ccc(cn3)N3CCN4CCC[C@@H]4C3=O)nc2n1C1CCCC1 |r|
Show InChI InChI=1S/C26H32N8O2/c1-31(2)24(35)21-14-17-15-28-26(30-23(17)34(21)18-6-3-4-7-18)29-22-10-9-19(16-27-22)33-13-12-32-11-5-8-20(32)25(33)36/h9-10,14-16,18,20H,3-8,11-13H2,1-2H3,(H,27,28,29,30)/t20-/m1/s1
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US Patent
n/an/a>1.50E+4n/an/an/an/an/a25



Novartis AG

US Patent


Assay Description
A 384-well microtiter IMAP-FP (Molecular Devices Trade Mark Technology) endpoint assay was used for CDK1/cyclin B kinase activity measurements. The s...


US Patent US8957074 (2015)


BindingDB Entry DOI: 10.7270/Q2K0730S
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM147076
PNG
(US8957074, 116)
Show SMILES CN(C)C(=O)c1cc2cnc(Nc3ccc(cn3)N3CCN4CCCC4C3=O)nc2n1C1CCCC1
Show InChI InChI=1S/C26H32N8O2/c1-31(2)24(35)21-14-17-15-28-26(30-23(17)34(21)18-6-3-4-7-18)29-22-10-9-19(16-27-22)33-13-12-32-11-5-8-20(32)25(33)36/h9-10,14-16,18,20H,3-8,11-13H2,1-2H3,(H,27,28,29,30)
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US Patent
n/an/a>1.50E+4n/an/an/an/an/a25



Novartis AG

US Patent


Assay Description
A 384-well microtiter IMAP-FP (Molecular Devices Trade Mark Technology) endpoint assay was used for CDK1/cyclin B kinase activity measurements. The s...


US Patent US8957074 (2015)


BindingDB Entry DOI: 10.7270/Q2K0730S
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM147105
PNG
(US8957074, 146)
Show SMILES CN(C)C(=O)c1cc2cnc(Nc3ccc(cn3)N3CCN4CCC[C@H]4C3=O)nc2n1C1CCCC1 |r|
Show InChI InChI=1S/C26H32N8O2/c1-31(2)24(35)21-14-17-15-28-26(30-23(17)34(21)18-6-3-4-7-18)29-22-10-9-19(16-27-22)33-13-12-32-11-5-8-20(32)25(33)36/h9-10,14-16,18,20H,3-8,11-13H2,1-2H3,(H,27,28,29,30)/t20-/m0/s1
PDB

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PC cid
PC sid
UniChem

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US Patent
n/an/a>1.50E+4n/an/an/an/an/a25



Novartis AG

US Patent


Assay Description
A 384-well microtiter IMAP-FP (Molecular Devices Trade Mark Technology) endpoint assay was used for CDK1/cyclin B kinase activity measurements. The s...


US Patent US8957074 (2015)


BindingDB Entry DOI: 10.7270/Q2K0730S
More data for this
Ligand-Target Pair