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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 475.5
BDBM444524

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))
BDBM444524
PNG
(US10662186, Compound 45 | US10988476, Compound I-4...)
Show SMILES CC(C)N1CCc2nc(Nc3ncc(F)c(n3)-c3cc(F)c4nc(C)n(C5CC5)c4c3)ccc2C1
Show InChI InChI=1S/C26H27F2N7/c1-14(2)34-9-8-21-16(13-34)4-7-23(31-21)32-26-29-12-20(28)24(33-26)17-10-19(27)25-22(11-17)35(15(3)30-25)18-5-6-18/h4,7,10-12,14,18H,5-6,8-9,13H2,1-3H3,(H,29,31,32,33)
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n/an/a 7.14n/an/an/an/an/an/a



SHANGHAI PHARMACEUTICALS HOLDING CO., LTD.

US Patent


Assay Description
1. Take 10 mM stock solution of the test compound, in 96-well compound plate, DMSO was used to dilute the compound to an initial concentration of 100...


US Patent US10662186 (2020)


BindingDB Entry DOI: 10.7270/Q2GX4FKS
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4


(Homo sapiens (Human))
BDBM444524
PNG
(US10662186, Compound 45 | US10988476, Compound I-4...)
Show SMILES CC(C)N1CCc2nc(Nc3ncc(F)c(n3)-c3cc(F)c4nc(C)n(C5CC5)c4c3)ccc2C1
Show InChI InChI=1S/C26H27F2N7/c1-14(2)34-9-8-21-16(13-34)4-7-23(31-21)32-26-29-12-20(28)24(33-26)17-10-19(27)25-22(11-17)35(15(3)30-25)18-5-6-18/h4,7,10-12,14,18H,5-6,8-9,13H2,1-3H3,(H,29,31,32,33)
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n/an/a 7.14n/an/an/an/an/an/a



SHANGHAI PHARMACEUTICALS HOLDING CO., LTD.

US Patent


Assay Description
1. Take 10 mM stock solution of the test compound, in 96-well compound plate, DMSO was used to dilute the compound to an initial concentration of 100...


US Patent US10988476 (2021)


BindingDB Entry DOI: 10.7270/Q2PR8047
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 6


(Homo sapiens (Human))
BDBM444524
PNG
(US10662186, Compound 45 | US10988476, Compound I-4...)
Show SMILES CC(C)N1CCc2nc(Nc3ncc(F)c(n3)-c3cc(F)c4nc(C)n(C5CC5)c4c3)ccc2C1
Show InChI InChI=1S/C26H27F2N7/c1-14(2)34-9-8-21-16(13-34)4-7-23(31-21)32-26-29-12-20(28)24(33-26)17-10-19(27)25-22(11-17)35(15(3)30-25)18-5-6-18/h4,7,10-12,14,18H,5-6,8-9,13H2,1-3H3,(H,29,31,32,33)
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n/an/a 22.7n/an/an/an/an/an/a



SHANGHAI PHARMACEUTICALS HOLDING CO., LTD.

US Patent


Assay Description
1. Take 10 mM stock solution of the test compound, in 96-well compound plate, DMSO was used to dilute the compound to an initial concentration of 100...


US Patent US10988476 (2021)


BindingDB Entry DOI: 10.7270/Q2PR8047
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 6


(Homo sapiens (Human))
BDBM444524
PNG
(US10662186, Compound 45 | US10988476, Compound I-4...)
Show SMILES CC(C)N1CCc2nc(Nc3ncc(F)c(n3)-c3cc(F)c4nc(C)n(C5CC5)c4c3)ccc2C1
Show InChI InChI=1S/C26H27F2N7/c1-14(2)34-9-8-21-16(13-34)4-7-23(31-21)32-26-29-12-20(28)24(33-26)17-10-19(27)25-22(11-17)35(15(3)30-25)18-5-6-18/h4,7,10-12,14,18H,5-6,8-9,13H2,1-3H3,(H,29,31,32,33)
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n/an/a 22.7n/an/an/an/an/an/a



SHANGHAI PHARMACEUTICALS HOLDING CO., LTD.

US Patent


Assay Description
1. Take 10 mM stock solution of the test compound, in 96-well compound plate, DMSO was used to dilute the compound to an initial concentration of 100...


US Patent US10662186 (2020)


BindingDB Entry DOI: 10.7270/Q2GX4FKS
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM444524
PNG
(US10662186, Compound 45 | US10988476, Compound I-4...)
Show SMILES CC(C)N1CCc2nc(Nc3ncc(F)c(n3)-c3cc(F)c4nc(C)n(C5CC5)c4c3)ccc2C1
Show InChI InChI=1S/C26H27F2N7/c1-14(2)34-9-8-21-16(13-34)4-7-23(31-21)32-26-29-12-20(28)24(33-26)17-10-19(27)25-22(11-17)35(15(3)30-25)18-5-6-18/h4,7,10-12,14,18H,5-6,8-9,13H2,1-3H3,(H,29,31,32,33)
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n/an/a 710n/an/an/an/an/an/a



SHANGHAI PHARMACEUTICALS HOLDING CO., LTD.

US Patent


Assay Description
1. Take 10 mM stock solution of the test compound, in 96-well compound plate, DMSO was used to dilute the compound to an initial concentration of 100...


US Patent US10988476 (2021)


BindingDB Entry DOI: 10.7270/Q2PR8047
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM444524
PNG
(US10662186, Compound 45 | US10988476, Compound I-4...)
Show SMILES CC(C)N1CCc2nc(Nc3ncc(F)c(n3)-c3cc(F)c4nc(C)n(C5CC5)c4c3)ccc2C1
Show InChI InChI=1S/C26H27F2N7/c1-14(2)34-9-8-21-16(13-34)4-7-23(31-21)32-26-29-12-20(28)24(33-26)17-10-19(27)25-22(11-17)35(15(3)30-25)18-5-6-18/h4,7,10-12,14,18H,5-6,8-9,13H2,1-3H3,(H,29,31,32,33)
PDB
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PC cid
PC sid
UniChem
US Patent
n/an/a 710n/an/an/an/an/an/a



SHANGHAI PHARMACEUTICALS HOLDING CO., LTD.

US Patent


Assay Description
1. Take 10 mM stock solution of the test compound, in 96-well compound plate, DMSO was used to dilute the compound to an initial concentration of 100...


US Patent US10662186 (2020)


BindingDB Entry DOI: 10.7270/Q2GX4FKS
More data for this
Ligand-Target Pair