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BDBM50528817 CHEMBL4462530::US10717746, Example 14

SMILES: CC(=O)N[C@@H]1CCC[C@@H](C1)C(=O)Nc1cc(-c2cnn3CC(C)(C)Cc23)c(Cl)cn1

InChI Key: InChIKey=AVIWDYSJSPOOAR-LSDHHAIUSA-N

Data: 26 IC50  2 Kd  1 EC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB:
Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 29 hits for monomerid = 50528817   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM50528817
PNG
(CHEMBL4462530 | US10717746, Example 14)
Show SMILES CC(=O)N[C@@H]1CCC[C@@H](C1)C(=O)Nc1cc(-c2cnn3CC(C)(C)Cc23)c(Cl)cn1
Show InChI InChI=1S/C22H28ClN5O2/c1-13(29)26-15-6-4-5-14(7-15)21(30)27-20-8-16(18(23)11-24-20)17-10-25-28-12-22(2,3)9-19(17)28/h8,10-11,14-15H,4-7,9,12H2,1-3H3,(H,26,29)(H,24,27,30)/t14-,15+/m0/s1
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US Patent
n/an/a<3n/an/an/an/an/an/a



ASTRAZENECA AB

US Patent


Assay Description
Activity of CDK9 was determined in-vitro using a mobility shift assay on a Caliper LC3000 reader (Caliper/PerkinElmer), which measures fluorescence o...


US Patent US10717746 (2020)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 7


(Homo sapiens (Human))
BDBM50528817
PNG
(CHEMBL4462530 | US10717746, Example 14)
Show SMILES CC(=O)N[C@@H]1CCC[C@@H](C1)C(=O)Nc1cc(-c2cnn3CC(C)(C)Cc23)c(Cl)cn1
Show InChI InChI=1S/C22H28ClN5O2/c1-13(29)26-15-6-4-5-14(7-15)21(30)27-20-8-16(18(23)11-24-20)17-10-25-28-12-22(2,3)9-19(17)28/h8,10-11,14-15H,4-7,9,12H2,1-3H3,(H,26,29)(H,24,27,30)/t14-,15+/m0/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of CDK7 in human MCF7 cells assessed as RNA polymerase2 phosphorylation at serine 5 residue residue incubated for 6 hrs by immunoblot anal...


J Med Chem 63: 13228-13257 (2020)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM50528817
PNG
(CHEMBL4462530 | US10717746, Example 14)
Show SMILES CC(=O)N[C@@H]1CCC[C@@H](C1)C(=O)Nc1cc(-c2cnn3CC(C)(C)Cc23)c(Cl)cn1
Show InChI InChI=1S/C22H28ClN5O2/c1-13(29)26-15-6-4-5-14(7-15)21(30)27-20-8-16(18(23)11-24-20)17-10-25-28-12-22(2,3)9-19(17)28/h8,10-11,14-15H,4-7,9,12H2,1-3H3,(H,26,29)(H,24,27,30)/t14-,15+/m0/s1
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n/an/a<4n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of CDK9 (unknown origin)


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126637
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM50528817
PNG
(CHEMBL4462530 | US10717746, Example 14)
Show SMILES CC(=O)N[C@@H]1CCC[C@@H](C1)C(=O)Nc1cc(-c2cnn3CC(C)(C)Cc23)c(Cl)cn1
Show InChI InChI=1S/C22H28ClN5O2/c1-13(29)26-15-6-4-5-14(7-15)21(30)27-20-8-16(18(23)11-24-20)17-10-25-28-12-22(2,3)9-19(17)28/h8,10-11,14-15H,4-7,9,12H2,1-3H3,(H,26,29)(H,24,27,30)/t14-,15+/m0/s1
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n/an/a>3.00E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Reversible inhibition of CDK9 in human MCF7 cells assessed as reduction in RNA Polymerase 2 CTD phosphorylation at Ser2 residues preincubated for 6 h...


J Med Chem 63: 15564-15590 (2020)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Casein kinase I


(Homo sapiens (Human))
BDBM50528817
PNG
(CHEMBL4462530 | US10717746, Example 14)
Show SMILES CC(=O)N[C@@H]1CCC[C@@H](C1)C(=O)Nc1cc(-c2cnn3CC(C)(C)Cc23)c(Cl)cn1
Show InChI InChI=1S/C22H28ClN5O2/c1-13(29)26-15-6-4-5-14(7-15)21(30)27-20-8-16(18(23)11-24-20)17-10-25-28-12-22(2,3)9-19(17)28/h8,10-11,14-15H,4-7,9,12H2,1-3H3,(H,26,29)(H,24,27,30)/t14-,15+/m0/s1
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n/an/a 5.52E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CK1gamma1 (unknown origin) in presence of 5 mM ATP


J Med Chem 63: 15564-15590 (2020)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 9 (CDK9)


(Homo sapiens (Human))
BDBM50528817
PNG
(CHEMBL4462530 | US10717746, Example 14)
Show SMILES CC(=O)N[C@@H]1CCC[C@@H](C1)C(=O)Nc1cc(-c2cnn3CC(C)(C)Cc23)c(Cl)cn1
Show InChI InChI=1S/C22H28ClN5O2/c1-13(29)26-15-6-4-5-14(7-15)21(30)27-20-8-16(18(23)11-24-20)17-10-25-28-12-22(2,3)9-19(17)28/h8,10-11,14-15H,4-7,9,12H2,1-3H3,(H,26,29)(H,24,27,30)/t14-,15+/m0/s1
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n/an/an/a 711n/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to human CDK9/CyclinT assessed as dissociation rate constant by surface plasmon resonance analysis


J Med Chem 63: 15564-15590 (2020)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 9 (CDK9)


(Homo sapiens (Human))
BDBM50528817
PNG
(CHEMBL4462530 | US10717746, Example 14)
Show SMILES CC(=O)N[C@@H]1CCC[C@@H](C1)C(=O)Nc1cc(-c2cnn3CC(C)(C)Cc23)c(Cl)cn1
Show InChI InChI=1S/C22H28ClN5O2/c1-13(29)26-15-6-4-5-14(7-15)21(30)27-20-8-16(18(23)11-24-20)17-10-25-28-12-22(2,3)9-19(17)28/h8,10-11,14-15H,4-7,9,12H2,1-3H3,(H,26,29)(H,24,27,30)/t14-,15+/m0/s1
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n/an/an/a 0.0894n/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to human CDK9/CyclinT assessed as equilibrium dissociation constant by surface plasmon resonance analysis


J Med Chem 63: 15564-15590 (2020)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 12


(Homo sapiens)
BDBM50528817
PNG
(CHEMBL4462530 | US10717746, Example 14)
Show SMILES CC(=O)N[C@@H]1CCC[C@@H](C1)C(=O)Nc1cc(-c2cnn3CC(C)(C)Cc23)c(Cl)cn1
Show InChI InChI=1S/C22H28ClN5O2/c1-13(29)26-15-6-4-5-14(7-15)21(30)27-20-8-16(18(23)11-24-20)17-10-25-28-12-22(2,3)9-19(17)28/h8,10-11,14-15H,4-7,9,12H2,1-3H3,(H,26,29)(H,24,27,30)/t14-,15+/m0/s1
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n/an/a 8.07E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal GST-TEV tagged CDK12 (696 to 1082 residues)/full length human CyclinK expressed in baculovirus expression ...


J Med Chem 63: 15564-15590 (2020)

More data for this
Ligand-Target Pair
CDK7/Cyclin H/MNAT1


(Homo sapiens (Human))
BDBM50528817
PNG
(CHEMBL4462530 | US10717746, Example 14)
Show SMILES CC(=O)N[C@@H]1CCC[C@@H](C1)C(=O)Nc1cc(-c2cnn3CC(C)(C)Cc23)c(Cl)cn1
Show InChI InChI=1S/C22H28ClN5O2/c1-13(29)26-15-6-4-5-14(7-15)21(30)27-20-8-16(18(23)11-24-20)17-10-25-28-12-22(2,3)9-19(17)28/h8,10-11,14-15H,4-7,9,12H2,1-3H3,(H,26,29)(H,24,27,30)/t14-,15+/m0/s1
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n/an/a 1.37E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human CDK7/cyclinH1/MAT1 expressed in insect cells using 5FAM-YSPTSPSYSPTSPSYSPTSPSKKKK-NH2 as substrate preinc...


J Med Chem 63: 15564-15590 (2020)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 6


(Homo sapiens (Human))
BDBM50528817
PNG
(CHEMBL4462530 | US10717746, Example 14)
Show SMILES CC(=O)N[C@@H]1CCC[C@@H](C1)C(=O)Nc1cc(-c2cnn3CC(C)(C)Cc23)c(Cl)cn1
Show InChI InChI=1S/C22H28ClN5O2/c1-13(29)26-15-6-4-5-14(7-15)21(30)27-20-8-16(18(23)11-24-20)17-10-25-28-12-22(2,3)9-19(17)28/h8,10-11,14-15H,4-7,9,12H2,1-3H3,(H,26,29)(H,24,27,30)/t14-,15+/m0/s1
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n/an/a 363n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CDK6 (unknown origin) in presence of 5 mM ATP


J Med Chem 63: 15564-15590 (2020)

More data for this
Ligand-Target Pair
Cyclin-dependent-like kinase 5


(Homo sapiens (Human))
BDBM50528817
PNG
(CHEMBL4462530 | US10717746, Example 14)
Show SMILES CC(=O)N[C@@H]1CCC[C@@H](C1)C(=O)Nc1cc(-c2cnn3CC(C)(C)Cc23)c(Cl)cn1
Show InChI InChI=1S/C22H28ClN5O2/c1-13(29)26-15-6-4-5-14(7-15)21(30)27-20-8-16(18(23)11-24-20)17-10-25-28-12-22(2,3)9-19(17)28/h8,10-11,14-15H,4-7,9,12H2,1-3H3,(H,26,29)(H,24,27,30)/t14-,15+/m0/s1
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n/an/a 1.27E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CDK5 (unknown origin) in presence of 5 mM ATP


J Med Chem 63: 15564-15590 (2020)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4


(Homo sapiens (Human))
BDBM50528817
PNG
(CHEMBL4462530 | US10717746, Example 14)
Show SMILES CC(=O)N[C@@H]1CCC[C@@H](C1)C(=O)Nc1cc(-c2cnn3CC(C)(C)Cc23)c(Cl)cn1
Show InChI InChI=1S/C22H28ClN5O2/c1-13(29)26-15-6-4-5-14(7-15)21(30)27-20-8-16(18(23)11-24-20)17-10-25-28-12-22(2,3)9-19(17)28/h8,10-11,14-15H,4-7,9,12H2,1-3H3,(H,26,29)(H,24,27,30)/t14-,15+/m0/s1
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n/an/a 499n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CDK4 (unknown origin) in presence of 5 mM ATP


J Med Chem 63: 15564-15590 (2020)

More data for this
Ligand-Target Pair
CDK3/Cyclin E


(Homo sapiens (Human))
BDBM50528817
PNG
(CHEMBL4462530 | US10717746, Example 14)
Show SMILES CC(=O)N[C@@H]1CCC[C@@H](C1)C(=O)Nc1cc(-c2cnn3CC(C)(C)Cc23)c(Cl)cn1
Show InChI InChI=1S/C22H28ClN5O2/c1-13(29)26-15-6-4-5-14(7-15)21(30)27-20-8-16(18(23)11-24-20)17-10-25-28-12-22(2,3)9-19(17)28/h8,10-11,14-15H,4-7,9,12H2,1-3H3,(H,26,29)(H,24,27,30)/t14-,15+/m0/s1
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n/an/a 23n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CDK3 (unknown origin) in presence of 5 mM ATP


J Med Chem 63: 15564-15590 (2020)

More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM50528817
PNG
(CHEMBL4462530 | US10717746, Example 14)
Show SMILES CC(=O)N[C@@H]1CCC[C@@H](C1)C(=O)Nc1cc(-c2cnn3CC(C)(C)Cc23)c(Cl)cn1
Show InChI InChI=1S/C22H28ClN5O2/c1-13(29)26-15-6-4-5-14(7-15)21(30)27-20-8-16(18(23)11-24-20)17-10-25-28-12-22(2,3)9-19(17)28/h8,10-11,14-15H,4-7,9,12H2,1-3H3,(H,26,29)(H,24,27,30)/t14-,15+/m0/s1
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n/an/a 52n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human CDK2/CyclinE expressed in insect cells using FL-Ahx-QSPKKG-CONH2 as substrate preincubated for 10 mins fo...


J Med Chem 63: 15564-15590 (2020)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (Human))
BDBM50528817
PNG
(CHEMBL4462530 | US10717746, Example 14)
Show SMILES CC(=O)N[C@@H]1CCC[C@@H](C1)C(=O)Nc1cc(-c2cnn3CC(C)(C)Cc23)c(Cl)cn1
Show InChI InChI=1S/C22H28ClN5O2/c1-13(29)26-15-6-4-5-14(7-15)21(30)27-20-8-16(18(23)11-24-20)17-10-25-28-12-22(2,3)9-19(17)28/h8,10-11,14-15H,4-7,9,12H2,1-3H3,(H,26,29)(H,24,27,30)/t14-,15+/m0/s1
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n/an/a 117n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human His-tagged CDK1/CyclinB expressed in baculovirus infected insect cells using 5FAM-RRRFRPASPLRGPPKCOOH as ...


J Med Chem 63: 15564-15590 (2020)

More data for this
Ligand-Target Pair
Casein kinase I


(Homo sapiens (Human))
BDBM50528817
PNG
(CHEMBL4462530 | US10717746, Example 14)
Show SMILES CC(=O)N[C@@H]1CCC[C@@H](C1)C(=O)Nc1cc(-c2cnn3CC(C)(C)Cc23)c(Cl)cn1
Show InChI InChI=1S/C22H28ClN5O2/c1-13(29)26-15-6-4-5-14(7-15)21(30)27-20-8-16(18(23)11-24-20)17-10-25-28-12-22(2,3)9-19(17)28/h8,10-11,14-15H,4-7,9,12H2,1-3H3,(H,26,29)(H,24,27,30)/t14-,15+/m0/s1
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n/an/a 6.66E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CK1gamma2 (unknown origin) in presence of 5 mM ATP


J Med Chem 63: 15564-15590 (2020)

More data for this
Ligand-Target Pair
Dual-specificity tyrosine-phosphorylation regulated kinase 2


(Homo sapiens (Human))
BDBM50528817
PNG
(CHEMBL4462530 | US10717746, Example 14)
Show SMILES CC(=O)N[C@@H]1CCC[C@@H](C1)C(=O)Nc1cc(-c2cnn3CC(C)(C)Cc23)c(Cl)cn1
Show InChI InChI=1S/C22H28ClN5O2/c1-13(29)26-15-6-4-5-14(7-15)21(30)27-20-8-16(18(23)11-24-20)17-10-25-28-12-22(2,3)9-19(17)28/h8,10-11,14-15H,4-7,9,12H2,1-3H3,(H,26,29)(H,24,27,30)/t14-,15+/m0/s1
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n/an/a 8.62E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of DYRK2 (unknown origin) in presence of 5 mM ATP


J Med Chem 63: 15564-15590 (2020)

More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM50528817
PNG
(CHEMBL4462530 | US10717746, Example 14)
Show SMILES CC(=O)N[C@@H]1CCC[C@@H](C1)C(=O)Nc1cc(-c2cnn3CC(C)(C)Cc23)c(Cl)cn1
Show InChI InChI=1S/C22H28ClN5O2/c1-13(29)26-15-6-4-5-14(7-15)21(30)27-20-8-16(18(23)11-24-20)17-10-25-28-12-22(2,3)9-19(17)28/h8,10-11,14-15H,4-7,9,12H2,1-3H3,(H,26,29)(H,24,27,30)/t14-,15+/m0/s1
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n/an/a 187n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of GSK3alpha (unknown origin) in presence of 5 mM ATP


J Med Chem 63: 15564-15590 (2020)

More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50528817
PNG
(CHEMBL4462530 | US10717746, Example 14)
Show SMILES CC(=O)N[C@@H]1CCC[C@@H](C1)C(=O)Nc1cc(-c2cnn3CC(C)(C)Cc23)c(Cl)cn1
Show InChI InChI=1S/C22H28ClN5O2/c1-13(29)26-15-6-4-5-14(7-15)21(30)27-20-8-16(18(23)11-24-20)17-10-25-28-12-22(2,3)9-19(17)28/h8,10-11,14-15H,4-7,9,12H2,1-3H3,(H,26,29)(H,24,27,30)/t14-,15+/m0/s1
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n/an/a 247n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of GSK3beta (unknown origin) in presence of 5 mM ATP


J Med Chem 63: 15564-15590 (2020)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 8


(Homo sapiens (Human))
BDBM50528817
PNG
(CHEMBL4462530 | US10717746, Example 14)
Show SMILES CC(=O)N[C@@H]1CCC[C@@H](C1)C(=O)Nc1cc(-c2cnn3CC(C)(C)Cc23)c(Cl)cn1
Show InChI InChI=1S/C22H28ClN5O2/c1-13(29)26-15-6-4-5-14(7-15)21(30)27-20-8-16(18(23)11-24-20)17-10-25-28-12-22(2,3)9-19(17)28/h8,10-11,14-15H,4-7,9,12H2,1-3H3,(H,26,29)(H,24,27,30)/t14-,15+/m0/s1
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n/an/a 2.80E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of JNK1 (unknown origin) in presence of 5 mM ATP


J Med Chem 63: 15564-15590 (2020)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 9 (CDK9)


(Homo sapiens (Human))
BDBM50528817
PNG
(CHEMBL4462530 | US10717746, Example 14)
Show SMILES CC(=O)N[C@@H]1CCC[C@@H](C1)C(=O)Nc1cc(-c2cnn3CC(C)(C)Cc23)c(Cl)cn1
Show InChI InChI=1S/C22H28ClN5O2/c1-13(29)26-15-6-4-5-14(7-15)21(30)27-20-8-16(18(23)11-24-20)17-10-25-28-12-22(2,3)9-19(17)28/h8,10-11,14-15H,4-7,9,12H2,1-3H3,(H,26,29)(H,24,27,30)/t14-,15+/m0/s1
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n/an/a<4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human N-terminal GST-fused CDK9 (1 to 372 residues)/His-tagged CyclinT1 (1 to 726 residues) expressed in baculo...


J Med Chem 63: 15564-15590 (2020)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM50528817
PNG
(CHEMBL4462530 | US10717746, Example 14)
Show SMILES CC(=O)N[C@@H]1CCC[C@@H](C1)C(=O)Nc1cc(-c2cnn3CC(C)(C)Cc23)c(Cl)cn1
Show InChI InChI=1S/C22H28ClN5O2/c1-13(29)26-15-6-4-5-14(7-15)21(30)27-20-8-16(18(23)11-24-20)17-10-25-28-12-22(2,3)9-19(17)28/h8,10-11,14-15H,4-7,9,12H2,1-3H3,(H,26,29)(H,24,27,30)/t14-,15+/m0/s1
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n/an/a 13n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CDK9 in human MCF7 cells assessed as reduction in RNA Polymerase 2 CTD phosphorylation at Ser2 residues measured after 6 hrs by immunof...


J Med Chem 63: 15564-15590 (2020)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM50528817
PNG
(CHEMBL4462530 | US10717746, Example 14)
Show SMILES CC(=O)N[C@@H]1CCC[C@@H](C1)C(=O)Nc1cc(-c2cnn3CC(C)(C)Cc23)c(Cl)cn1
Show InChI InChI=1S/C22H28ClN5O2/c1-13(29)26-15-6-4-5-14(7-15)21(30)27-20-8-16(18(23)11-24-20)17-10-25-28-12-22(2,3)9-19(17)28/h8,10-11,14-15H,4-7,9,12H2,1-3H3,(H,26,29)(H,24,27,30)/t14-,15+/m0/s1
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n/an/an/an/a 14n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CDK9 in human MV4-11 cells assessed as induction of caspase-3/7 activation measured after 6 hrs followed by Caspase-glo reagent based a...


J Med Chem 63: 15564-15590 (2020)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 9 (CDK9)


(Homo sapiens (Human))
BDBM50528817
PNG
(CHEMBL4462530 | US10717746, Example 14)
Show SMILES CC(=O)N[C@@H]1CCC[C@@H](C1)C(=O)Nc1cc(-c2cnn3CC(C)(C)Cc23)c(Cl)cn1
Show InChI InChI=1S/C22H28ClN5O2/c1-13(29)26-15-6-4-5-14(7-15)21(30)27-20-8-16(18(23)11-24-20)17-10-25-28-12-22(2,3)9-19(17)28/h8,10-11,14-15H,4-7,9,12H2,1-3H3,(H,26,29)(H,24,27,30)/t14-,15+/m0/s1
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n/an/a<4n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of full length human CDK9 (1 to 372 residues)/His-tagged CyclinT1 (1 to 726 residues) expressed in baculovirus expression system in presen...


J Med Chem 63: 13228-13257 (2020)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 9 (CDK9)


(Homo sapiens (Human))
BDBM50528817
PNG
(CHEMBL4462530 | US10717746, Example 14)
Show SMILES CC(=O)N[C@@H]1CCC[C@@H](C1)C(=O)Nc1cc(-c2cnn3CC(C)(C)Cc23)c(Cl)cn1
Show InChI InChI=1S/C22H28ClN5O2/c1-13(29)26-15-6-4-5-14(7-15)21(30)27-20-8-16(18(23)11-24-20)17-10-25-28-12-22(2,3)9-19(17)28/h8,10-11,14-15H,4-7,9,12H2,1-3H3,(H,26,29)(H,24,27,30)/t14-,15+/m0/s1
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n/an/a<3n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of full length human CDK9 (1 to 372 residues)/His-tagged CyclinT1 (1 to 726 residues) expressed in baculovirus expression system in presen...


J Med Chem 63: 13228-13257 (2020)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50528817
PNG
(CHEMBL4462530 | US10717746, Example 14)
Show SMILES CC(=O)N[C@@H]1CCC[C@@H](C1)C(=O)Nc1cc(-c2cnn3CC(C)(C)Cc23)c(Cl)cn1
Show InChI InChI=1S/C22H28ClN5O2/c1-13(29)26-15-6-4-5-14(7-15)21(30)27-20-8-16(18(23)11-24-20)17-10-25-28-12-22(2,3)9-19(17)28/h8,10-11,14-15H,4-7,9,12H2,1-3H3,(H,26,29)(H,24,27,30)/t14-,15+/m0/s1
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n/an/a 370n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of CDK1 in human MCF7 cells assessed as reduction in PP1alpha phosphorylation at T320 residue incubated for 6 hrs by immunoblot analysis


J Med Chem 63: 13228-13257 (2020)

More data for this
Ligand-Target Pair
Protein cereblon/Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50528817
PNG
(CHEMBL4462530 | US10717746, Example 14)
Show SMILES CC(=O)N[C@@H]1CCC[C@@H](C1)C(=O)Nc1cc(-c2cnn3CC(C)(C)Cc23)c(Cl)cn1
Show InChI InChI=1S/C22H28ClN5O2/c1-13(29)26-15-6-4-5-14(7-15)21(30)27-20-8-16(18(23)11-24-20)17-10-25-28-12-22(2,3)9-19(17)28/h8,10-11,14-15H,4-7,9,12H2,1-3H3,(H,26,29)(H,24,27,30)/t14-,15+/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of CDK2 in human MCF7 cells assessed as reduction in Rb phosphorylation at T821 residue incubated for 6 hrs by immunoblot analysis


J Med Chem 63: 13228-13257 (2020)

More data for this
Ligand-Target Pair
CDK6/Cyclin D3


(Homo sapiens (Human))
BDBM50528817
PNG
(CHEMBL4462530 | US10717746, Example 14)
Show SMILES CC(=O)N[C@@H]1CCC[C@@H](C1)C(=O)Nc1cc(-c2cnn3CC(C)(C)Cc23)c(Cl)cn1
Show InChI InChI=1S/C22H28ClN5O2/c1-13(29)26-15-6-4-5-14(7-15)21(30)27-20-8-16(18(23)11-24-20)17-10-25-28-12-22(2,3)9-19(17)28/h8,10-11,14-15H,4-7,9,12H2,1-3H3,(H,26,29)(H,24,27,30)/t14-,15+/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of CDK4/6 in human MCF7 cells assessed as reduction in Rb phosphorylation at S807/811 residue incubated for 6 hrs by immunoblot analysis


J Med Chem 63: 13228-13257 (2020)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM50528817
PNG
(CHEMBL4462530 | US10717746, Example 14)
Show SMILES CC(=O)N[C@@H]1CCC[C@@H](C1)C(=O)Nc1cc(-c2cnn3CC(C)(C)Cc23)c(Cl)cn1
Show InChI InChI=1S/C22H28ClN5O2/c1-13(29)26-15-6-4-5-14(7-15)21(30)27-20-8-16(18(23)11-24-20)17-10-25-28-12-22(2,3)9-19(17)28/h8,10-11,14-15H,4-7,9,12H2,1-3H3,(H,26,29)(H,24,27,30)/t14-,15+/m0/s1
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US Patent
n/an/a<4n/an/an/an/an/an/a



ASTRAZENECA AB

US Patent


Assay Description
Activity of CDK9 was determined in-vitro using a mobility shift assay on a Caliper LC3000 reader (Caliper/PerkinElmer), which measures fluorescence o...


US Patent US10717746 (2020)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)