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BDBM50172243 CHEMBL3103192

SMILES: CN(CCN)c1ccc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)cc1NC(C)=O

InChI Key: InChIKey=FBMJGDCKBKUMJF-UHFFFAOYSA-N

Data: 13 IC50  2 Kd

PDB links: 1 PDB ID matches 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 = 50172243   
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
Casein kinase II alpha


(Homo sapiens (Human))
BDBM50172243
PNG
(CHEMBL3103192)
Show SMILES CN(CCN)c1ccc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)cc1NC(C)=O
Show InChI InChI=1S/C21H25N9O/c1-13(31)25-17-9-16(5-6-18(17)29(2)8-7-22)26-19-10-20(27-15-3-4-15)30-21(28-19)14(11-23)12-24-30/h5-6,9-10,12,15,27H,3-4,7-8,22H2,1-2H3,(H,25,31)(H,26,28)
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n/an/an/a 0.000250n/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to His-tagged recombinant human CK2alpha assessed as dissociation rate


ACS Med Chem Lett 7: 300-5 (2016)


BindingDB Entry DOI: 10.7270/Q2C53NRM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Casein kinase II alpha


(Homo sapiens (Human))
BDBM50172243
PNG
(CHEMBL3103192)
Show SMILES CN(CCN)c1ccc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)cc1NC(C)=O
Show InChI InChI=1S/C21H25N9O/c1-13(31)25-17-9-16(5-6-18(17)29(2)8-7-22)26-19-10-20(27-15-3-4-15)30-21(28-19)14(11-23)12-24-30/h5-6,9-10,12,15,27H,3-4,7-8,22H2,1-2H3,(H,25,31)(H,26,28)
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n/an/a<3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of full length N-terminal 6xHis-tagged recombinant human CK2alpha expressed in fall armyworm Sf21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 a...


ACS Med Chem Lett 7: 300-5 (2016)


BindingDB Entry DOI: 10.7270/Q2C53NRM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Death-associated protein kinase 2


(Homo sapiens (Human))
BDBM50172243
PNG
(CHEMBL3103192)
Show SMILES CN(CCN)c1ccc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)cc1NC(C)=O
Show InChI InChI=1S/C21H25N9O/c1-13(31)25-17-9-16(5-6-18(17)29(2)8-7-22)26-19-10-20(27-15-3-4-15)30-21(28-19)14(11-23)12-24-30/h5-6,9-10,12,15,27H,3-4,7-8,22H2,1-2H3,(H,25,31)(H,26,28)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Dapk2 (unknown origin) by quantitative PCR


ACS Med Chem Lett 7: 300-5 (2016)


BindingDB Entry DOI: 10.7270/Q2C53NRM
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 4


(Homo sapiens (Human))
BDBM50172243
PNG
(CHEMBL3103192)
Show SMILES CN(CCN)c1ccc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)cc1NC(C)=O
Show InChI InChI=1S/C21H25N9O/c1-13(31)25-17-9-16(5-6-18(17)29(2)8-7-22)26-19-10-20(27-15-3-4-15)30-21(28-19)14(11-23)12-24-30/h5-6,9-10,12,15,27H,3-4,7-8,22H2,1-2H3,(H,25,31)(H,26,28)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Dyrk4 (unknown origin) by quantitative PCR


ACS Med Chem Lett 7: 300-5 (2016)


BindingDB Entry DOI: 10.7270/Q2C53NRM
More data for this
Ligand-Target Pair
Dual-specificity tyrosine-phosphorylation regulated kinase 3


(Homo sapiens (Human))
BDBM50172243
PNG
(CHEMBL3103192)
Show SMILES CN(CCN)c1ccc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)cc1NC(C)=O
Show InChI InChI=1S/C21H25N9O/c1-13(31)25-17-9-16(5-6-18(17)29(2)8-7-22)26-19-10-20(27-15-3-4-15)30-21(28-19)14(11-23)12-24-30/h5-6,9-10,12,15,27H,3-4,7-8,22H2,1-2H3,(H,25,31)(H,26,28)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Dyrk3 (unknown origin) by quantitative PCR


ACS Med Chem Lett 7: 300-5 (2016)


BindingDB Entry DOI: 10.7270/Q2C53NRM
More data for this
Ligand-Target Pair
Dual-specificity tyrosine-phosphorylation regulated kinase 2


(Homo sapiens (Human))
BDBM50172243
PNG
(CHEMBL3103192)
Show SMILES CN(CCN)c1ccc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)cc1NC(C)=O
Show InChI InChI=1S/C21H25N9O/c1-13(31)25-17-9-16(5-6-18(17)29(2)8-7-22)26-19-10-20(27-15-3-4-15)30-21(28-19)14(11-23)12-24-30/h5-6,9-10,12,15,27H,3-4,7-8,22H2,1-2H3,(H,25,31)(H,26,28)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Dyrk2 (unknown origin) by quantitative PCR


ACS Med Chem Lett 7: 300-5 (2016)


BindingDB Entry DOI: 10.7270/Q2C53NRM
More data for this
Ligand-Target Pair
Dual-specificity tyrosine-regulated kinases 1B


(Homo sapiens (Human))
BDBM50172243
PNG
(CHEMBL3103192)
Show SMILES CN(CCN)c1ccc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)cc1NC(C)=O
Show InChI InChI=1S/C21H25N9O/c1-13(31)25-17-9-16(5-6-18(17)29(2)8-7-22)26-19-10-20(27-15-3-4-15)30-21(28-19)14(11-23)12-24-30/h5-6,9-10,12,15,27H,3-4,7-8,22H2,1-2H3,(H,25,31)(H,26,28)
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n/an/a 40n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Dyrk1b (unknown origin) by quantitative PCR


ACS Med Chem Lett 7: 300-5 (2016)


BindingDB Entry DOI: 10.7270/Q2C53NRM
More data for this
Ligand-Target Pair
Dual-specificity tyrosine-phosphorylation regulated kinase 1A


(Homo sapiens (Human))
BDBM50172243
PNG
(CHEMBL3103192)
Show SMILES CN(CCN)c1ccc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)cc1NC(C)=O
Show InChI InChI=1S/C21H25N9O/c1-13(31)25-17-9-16(5-6-18(17)29(2)8-7-22)26-19-10-20(27-15-3-4-15)30-21(28-19)14(11-23)12-24-30/h5-6,9-10,12,15,27H,3-4,7-8,22H2,1-2H3,(H,25,31)(H,26,28)
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n/an/a 40n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Dyrk1a (unknown origin) by quantitative PCR


ACS Med Chem Lett 7: 300-5 (2016)


BindingDB Entry DOI: 10.7270/Q2C53NRM
More data for this
Ligand-Target Pair
Homeodomain-interacting protein kinase 4


(Homo sapiens (Human))
BDBM50172243
PNG
(CHEMBL3103192)
Show SMILES CN(CCN)c1ccc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)cc1NC(C)=O
Show InChI InChI=1S/C21H25N9O/c1-13(31)25-17-9-16(5-6-18(17)29(2)8-7-22)26-19-10-20(27-15-3-4-15)30-21(28-19)14(11-23)12-24-30/h5-6,9-10,12,15,27H,3-4,7-8,22H2,1-2H3,(H,25,31)(H,26,28)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Hipk4 (unknown origin) by quantitative PCR


ACS Med Chem Lett 7: 300-5 (2016)


BindingDB Entry DOI: 10.7270/Q2C53NRM
More data for this
Ligand-Target Pair
Homeodomain-interacting protein kinase 3


(Homo sapiens (Human))
BDBM50172243
PNG
(CHEMBL3103192)
Show SMILES CN(CCN)c1ccc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)cc1NC(C)=O
Show InChI InChI=1S/C21H25N9O/c1-13(31)25-17-9-16(5-6-18(17)29(2)8-7-22)26-19-10-20(27-15-3-4-15)30-21(28-19)14(11-23)12-24-30/h5-6,9-10,12,15,27H,3-4,7-8,22H2,1-2H3,(H,25,31)(H,26,28)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Hipk3 (unknown origin) by quantitative PCR


ACS Med Chem Lett 7: 300-5 (2016)


BindingDB Entry DOI: 10.7270/Q2C53NRM
More data for this
Ligand-Target Pair
Homeodomain-interacting protein kinase 2 (HIPK2)


(Homo sapiens (Human))
BDBM50172243
PNG
(CHEMBL3103192)
Show SMILES CN(CCN)c1ccc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)cc1NC(C)=O
Show InChI InChI=1S/C21H25N9O/c1-13(31)25-17-9-16(5-6-18(17)29(2)8-7-22)26-19-10-20(27-15-3-4-15)30-21(28-19)14(11-23)12-24-30/h5-6,9-10,12,15,27H,3-4,7-8,22H2,1-2H3,(H,25,31)(H,26,28)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Hipk2 (unknown origin) by quantitative PCR


ACS Med Chem Lett 7: 300-5 (2016)


BindingDB Entry DOI: 10.7270/Q2C53NRM
More data for this
Ligand-Target Pair
Homeodomain-interacting protein kinase 1


(Homo sapiens (Human))
BDBM50172243
PNG
(CHEMBL3103192)
Show SMILES CN(CCN)c1ccc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)cc1NC(C)=O
Show InChI InChI=1S/C21H25N9O/c1-13(31)25-17-9-16(5-6-18(17)29(2)8-7-22)26-19-10-20(27-15-3-4-15)30-21(28-19)14(11-23)12-24-30/h5-6,9-10,12,15,27H,3-4,7-8,22H2,1-2H3,(H,25,31)(H,26,28)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Hipk1 (unknown origin) by quantitative PCR


ACS Med Chem Lett 7: 300-5 (2016)


BindingDB Entry DOI: 10.7270/Q2C53NRM
More data for this
Ligand-Target Pair
Casein kinase II alpha


(Homo sapiens (Human))
BDBM50172243
PNG
(CHEMBL3103192)
Show SMILES CN(CCN)c1ccc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)cc1NC(C)=O
Show InChI InChI=1S/C21H25N9O/c1-13(31)25-17-9-16(5-6-18(17)29(2)8-7-22)26-19-10-20(27-15-3-4-15)30-21(28-19)14(11-23)12-24-30/h5-6,9-10,12,15,27H,3-4,7-8,22H2,1-2H3,(H,25,31)(H,26,28)
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n/an/an/a 6.30n/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to His-tagged recombinant human CK2alpha (6 to 335 residues) after 50 to 116.7 mins by surface plasmon resonance assay


ACS Med Chem Lett 7: 300-5 (2016)


BindingDB Entry DOI: 10.7270/Q2C53NRM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50172243
PNG
(CHEMBL3103192)
Show SMILES CN(CCN)c1ccc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)cc1NC(C)=O
Show InChI InChI=1S/C21H25N9O/c1-13(31)25-17-9-16(5-6-18(17)29(2)8-7-22)26-19-10-20(27-15-3-4-15)30-21(28-19)14(11-23)12-24-30/h5-6,9-10,12,15,27H,3-4,7-8,22H2,1-2H3,(H,25,31)(H,26,28)
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n/an/a>1.00E+5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells by patch clamp assay


ACS Med Chem Lett 7: 300-5 (2016)


BindingDB Entry DOI: 10.7270/Q2C53NRM
More data for this
Ligand-Target Pair
Death-associated protein kinase 3


(Homo sapiens (Human))
BDBM50172243
PNG
(CHEMBL3103192)
Show SMILES CN(CCN)c1ccc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)cc1NC(C)=O
Show InChI InChI=1S/C21H25N9O/c1-13(31)25-17-9-16(5-6-18(17)29(2)8-7-22)26-19-10-20(27-15-3-4-15)30-21(28-19)14(11-23)12-24-30/h5-6,9-10,12,15,27H,3-4,7-8,22H2,1-2H3,(H,25,31)(H,26,28)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Dapk3 (unknown origin) at by quantitative PCR


ACS Med Chem Lett 7: 300-5 (2016)


BindingDB Entry DOI: 10.7270/Q2C53NRM
More data for this
Ligand-Target Pair