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BDBM50425008 CHEMBL2312185

SMILES: CNc1nc(C)c(s1)-c1nc(Nc2cccc(c2)N2CCCNCC2)ncc1C#N

InChI Key: InChIKey=BKOYUSKBPMSUBK-UHFFFAOYSA-N

Data: 2 KI  13 IC50

PDB links: 2 PDB IDs match this monomer.

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 15 hits for monomerid = 50425008   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cyclin-Dependent Kinase 9 (CDK9)


(Homo sapiens (human))
BDBM50425008
PNG
(CHEMBL2312185)
Show SMILES CNc1nc(C)c(s1)-c1nc(Nc2cccc(c2)N2CCCNCC2)ncc1C#N
Show InChI InChI=1S/C21H24N8S/c1-14-19(30-21(23-2)26-14)18-15(12-22)13-25-20(28-18)27-16-5-3-6-17(11-16)29-9-4-7-24-8-10-29/h3,5-6,11,13,24H,4,7-10H2,1-2H3,(H,23,26)(H,25,27,28)
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7n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of CDK9/Cyclin T (1 to 330 amino acid residues) (unknown origin) by differential scanning fluorimetry assay


J Med Chem 56: 660-70 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50425008
PNG
(CHEMBL2312185)
Show SMILES CNc1nc(C)c(s1)-c1nc(Nc2cccc(c2)N2CCCNCC2)ncc1C#N
Show InChI InChI=1S/C21H24N8S/c1-14-19(30-21(23-2)26-14)18-15(12-22)13-25-20(28-18)27-16-5-3-6-17(11-16)29-9-4-7-24-8-10-29/h3,5-6,11,13,24H,4,7-10H2,1-2H3,(H,23,26)(H,25,27,28)
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568n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A (174 to 432 amino acid residues) (unknown origin) by differential scanning fluorimetry assay


J Med Chem 56: 660-70 (2013)

More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (human))
BDBM50425008
PNG
(CHEMBL2312185)
Show SMILES CNc1nc(C)c(s1)-c1nc(Nc2cccc(c2)N2CCCNCC2)ncc1C#N
Show InChI InChI=1S/C21H24N8S/c1-14-19(30-21(23-2)26-14)18-15(12-22)13-25-20(28-18)27-16-5-3-6-17(11-16)29-9-4-7-24-8-10-29/h3,5-6,11,13,24H,4,7-10H2,1-2H3,(H,23,26)(H,25,27,28)
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n/an/a>5.00E+3n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of PKCalpha (unknown origin)


J Med Chem 56: 640-59 (2013)

More data for this
Ligand-Target Pair
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50425008
PNG
(CHEMBL2312185)
Show SMILES CNc1nc(C)c(s1)-c1nc(Nc2cccc(c2)N2CCCNCC2)ncc1C#N
Show InChI InChI=1S/C21H24N8S/c1-14-19(30-21(23-2)26-14)18-15(12-22)13-25-20(28-18)27-16-5-3-6-17(11-16)29-9-4-7-24-8-10-29/h3,5-6,11,13,24H,4,7-10H2,1-2H3,(H,23,26)(H,25,27,28)
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n/an/a 1.13E+3n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 insect cells after 40 mins by scintillation counting analysis


J Med Chem 56: 640-59 (2013)

More data for this
Ligand-Target Pair
CDK6/G1/S-specific cyclin D3


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50425008
PNG
(CHEMBL2312185)
Show SMILES CNc1nc(C)c(s1)-c1nc(Nc2cccc(c2)N2CCCNCC2)ncc1C#N
Show InChI InChI=1S/C21H24N8S/c1-14-19(30-21(23-2)26-14)18-15(12-22)13-25-20(28-18)27-16-5-3-6-17(11-16)29-9-4-7-24-8-10-29/h3,5-6,11,13,24H,4,7-10H2,1-2H3,(H,23,26)(H,25,27,28)
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n/an/a>5.00E+3n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His6 tagged CDK6/Cyclin D3 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis


J Med Chem 56: 640-59 (2013)

More data for this
Ligand-Target Pair
CaM kinase I alpha


(Homo sapiens)
BDBM50425008
PNG
(CHEMBL2312185)
Show SMILES CNc1nc(C)c(s1)-c1nc(Nc2cccc(c2)N2CCCNCC2)ncc1C#N
Show InChI InChI=1S/C21H24N8S/c1-14-19(30-21(23-2)26-14)18-15(12-22)13-25-20(28-18)27-16-5-3-6-17(11-16)29-9-4-7-24-8-10-29/h3,5-6,11,13,24H,4,7-10H2,1-2H3,(H,23,26)(H,25,27,28)
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n/an/a>5.00E+3n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of CAMK1 (unknown origin)


J Med Chem 56: 640-59 (2013)

More data for this
Ligand-Target Pair
Breakpoint cluster region protein /Tyrosine-protein kinase ABL


(Homo sapiens (Human))
BDBM50425008
PNG
(CHEMBL2312185)
Show SMILES CNc1nc(C)c(s1)-c1nc(Nc2cccc(c2)N2CCCNCC2)ncc1C#N
Show InChI InChI=1S/C21H24N8S/c1-14-19(30-21(23-2)26-14)18-15(12-22)13-25-20(28-18)27-16-5-3-6-17(11-16)29-9-4-7-24-8-10-29/h3,5-6,11,13,24H,4,7-10H2,1-2H3,(H,23,26)(H,25,27,28)
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n/an/a>5.00E+3n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of BCR/ABL (unknown origin)


J Med Chem 56: 640-59 (2013)

More data for this
Ligand-Target Pair
VEGF-receptor 2 and tyrosine-protein kinase SRC


(Homo sapiens (Human))
BDBM50425008
PNG
(CHEMBL2312185)
Show SMILES CNc1nc(C)c(s1)-c1nc(Nc2cccc(c2)N2CCCNCC2)ncc1C#N
Show InChI InChI=1S/C21H24N8S/c1-14-19(30-21(23-2)26-14)18-15(12-22)13-25-20(28-18)27-16-5-3-6-17(11-16)29-9-4-7-24-8-10-29/h3,5-6,11,13,24H,4,7-10H2,1-2H3,(H,23,26)(H,25,27,28)
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n/an/a>5.00E+3n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of cSRC (unknown origin)


J Med Chem 56: 640-59 (2013)

More data for this
Ligand-Target Pair
AKT/p21CIP1


(Homo sapiens (human))
BDBM50425008
PNG
(CHEMBL2312185)
Show SMILES CNc1nc(C)c(s1)-c1nc(Nc2cccc(c2)N2CCCNCC2)ncc1C#N
Show InChI InChI=1S/C21H24N8S/c1-14-19(30-21(23-2)26-14)18-15(12-22)13-25-20(28-18)27-16-5-3-6-17(11-16)29-9-4-7-24-8-10-29/h3,5-6,11,13,24H,4,7-10H2,1-2H3,(H,23,26)(H,25,27,28)
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n/an/a>5.00E+3n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of PKBalpha (unknown origin)


J Med Chem 56: 640-59 (2013)

More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (human))
BDBM50425008
PNG
(CHEMBL2312185)
Show SMILES CNc1nc(C)c(s1)-c1nc(Nc2cccc(c2)N2CCCNCC2)ncc1C#N
Show InChI InChI=1S/C21H24N8S/c1-14-19(30-21(23-2)26-14)18-15(12-22)13-25-20(28-18)27-16-5-3-6-17(11-16)29-9-4-7-24-8-10-29/h3,5-6,11,13,24H,4,7-10H2,1-2H3,(H,23,26)(H,25,27,28)
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n/an/a>5.00E+3n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of MAPK2 (unknown origin)


J Med Chem 56: 640-59 (2013)

More data for this
Ligand-Target Pair
SRC


(Homo sapiens (human))
BDBM50425008
PNG
(CHEMBL2312185)
Show SMILES CNc1nc(C)c(s1)-c1nc(Nc2cccc(c2)N2CCCNCC2)ncc1C#N
Show InChI InChI=1S/C21H24N8S/c1-14-19(30-21(23-2)26-14)18-15(12-22)13-25-20(28-18)27-16-5-3-6-17(11-16)29-9-4-7-24-8-10-29/h3,5-6,11,13,24H,4,7-10H2,1-2H3,(H,23,26)(H,25,27,28)
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n/an/a>5.00E+3n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of LCK (unknown origin)


J Med Chem 56: 640-59 (2013)

More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (human))
BDBM50425008
PNG
(CHEMBL2312185)
Show SMILES CNc1nc(C)c(s1)-c1nc(Nc2cccc(c2)N2CCCNCC2)ncc1C#N
Show InChI InChI=1S/C21H24N8S/c1-14-19(30-21(23-2)26-14)18-15(12-22)13-25-20(28-18)27-16-5-3-6-17(11-16)29-9-4-7-24-8-10-29/h3,5-6,11,13,24H,4,7-10H2,1-2H3,(H,23,26)(H,25,27,28)
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n/an/a>5.00E+3n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of IKKbeta (unknown origin)


J Med Chem 56: 640-59 (2013)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 7 (CDK7)


(Homo sapiens (human))
BDBM50425008
PNG
(CHEMBL2312185)
Show SMILES CNc1nc(C)c(s1)-c1nc(Nc2cccc(c2)N2CCCNCC2)ncc1C#N
Show InChI InChI=1S/C21H24N8S/c1-14-19(30-21(23-2)26-14)18-15(12-22)13-25-20(28-18)27-16-5-3-6-17(11-16)29-9-4-7-24-8-10-29/h3,5-6,11,13,24H,4,7-10H2,1-2H3,(H,23,26)(H,25,27,28)
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n/an/a 92n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His6 tagged CDK7/CyclinH/MAT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis


J Med Chem 56: 640-59 (2013)

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


(Homo sapiens (human))
BDBM50425008
PNG
(CHEMBL2312185)
Show SMILES CNc1nc(C)c(s1)-c1nc(Nc2cccc(c2)N2CCCNCC2)ncc1C#N
Show InChI InChI=1S/C21H24N8S/c1-14-19(30-21(23-2)26-14)18-15(12-22)13-25-20(28-18)27-16-5-3-6-17(11-16)29-9-4-7-24-8-10-29/h3,5-6,11,13,24H,4,7-10H2,1-2H3,(H,23,26)(H,25,27,28)
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n/an/a 14n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His6 tagged CDK9/CyclinT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis


J Med Chem 56: 640-59 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM50425008
PNG
(CHEMBL2312185)
Show SMILES CNc1nc(C)c(s1)-c1nc(Nc2cccc(c2)N2CCCNCC2)ncc1C#N
Show InChI InChI=1S/C21H24N8S/c1-14-19(30-21(23-2)26-14)18-15(12-22)13-25-20(28-18)27-16-5-3-6-17(11-16)29-9-4-7-24-8-10-29/h3,5-6,11,13,24H,4,7-10H2,1-2H3,(H,23,26)(H,25,27,28)
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n/an/a 188n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis


J Med Chem 56: 640-59 (2013)

More data for this
Ligand-Target Pair