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BDBM50420298 CHEMBL2089033

SMILES: CC(C)n1cnc2c(NCc3ccc(cc3)-c3ccccn3)nc(N[C@@H]3CCC[C@H](O)[C@@H]3O)nc12

InChI Key: InChIKey=UVOREYMEAFPJPX-FUPPJEDESA-N

Data: 4 IC50

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50420298   
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 5 (CDK5)


(Homo sapiens (human))
BDBM50420298
PNG
(CHEMBL2089033)
Show SMILES CC(C)n1cnc2c(NCc3ccc(cc3)-c3ccccn3)nc(N[C@@H]3CCC[C@H](O)[C@@H]3O)nc12
Show InChI InChI=1S/C26H31N7O2/c1-16(2)33-15-29-22-24(28-14-17-9-11-18(12-10-17)19-6-3-4-13-27-19)31-26(32-25(22)33)30-20-7-5-8-21(34)23(20)35/h3-4,6,9-13,15-16,20-21,23,34-35H,5,7-8,14H2,1-2H3,(H2,28,30,31,32)/t20-,21+,23-/m1/s1
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n/an/a 270n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CDK5/p25 expressed in Escherichia coli


Eur J Med Chem 56: 210-216 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.033
BindingDB Entry DOI: 10.7270/Q2ST7R34
More data for this
Ligand-Target Pair
Dual-specificity tyrosine-phosphorylation regulated kinase 1A


(Homo sapiens (human))
BDBM50420298
PNG
(CHEMBL2089033)
Show SMILES CC(C)n1cnc2c(NCc3ccc(cc3)-c3ccccn3)nc(N[C@@H]3CCC[C@H](O)[C@@H]3O)nc12
Show InChI InChI=1S/C26H31N7O2/c1-16(2)33-15-29-22-24(28-14-17-9-11-18(12-10-17)19-6-3-4-13-27-19)31-26(32-25(22)33)30-20-7-5-8-21(34)23(20)35/h3-4,6,9-13,15-16,20-21,23,34-35H,5,7-8,14H2,1-2H3,(H2,28,30,31,32)/t20-,21+,23-/m1/s1
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n/an/a 890n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DYRK1A expressed in Escherichia coli after 30 mins by liquid scintillation counter


Eur J Med Chem 56: 210-216 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.033
BindingDB Entry DOI: 10.7270/Q2ST7R34
More data for this
Ligand-Target Pair
Casein kinase I isoform alpha (CK1 Alpha)


(Homo sapiens (human))
BDBM50420298
PNG
(CHEMBL2089033)
Show SMILES CC(C)n1cnc2c(NCc3ccc(cc3)-c3ccccn3)nc(N[C@@H]3CCC[C@H](O)[C@@H]3O)nc12
Show InChI InChI=1S/C26H31N7O2/c1-16(2)33-15-29-22-24(28-14-17-9-11-18(12-10-17)19-6-3-4-13-27-19)31-26(32-25(22)33)30-20-7-5-8-21(34)23(20)35/h3-4,6,9-13,15-16,20-21,23,34-35H,5,7-8,14H2,1-2H3,(H2,28,30,31,32)/t20-,21+,23-/m1/s1
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n/an/a 600n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CK1 after 30 mins by liquid scintillation counter


Eur J Med Chem 56: 210-216 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.033
BindingDB Entry DOI: 10.7270/Q2ST7R34
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 9 (CDK9)


(Homo sapiens (human))
BDBM50420298
PNG
(CHEMBL2089033)
Show SMILES CC(C)n1cnc2c(NCc3ccc(cc3)-c3ccccn3)nc(N[C@@H]3CCC[C@H](O)[C@@H]3O)nc12
Show InChI InChI=1S/C26H31N7O2/c1-16(2)33-15-29-22-24(28-14-17-9-11-18(12-10-17)19-6-3-4-13-27-19)31-26(32-25(22)33)30-20-7-5-8-21(34)23(20)35/h3-4,6,9-13,15-16,20-21,23,34-35H,5,7-8,14H2,1-2H3,(H2,28,30,31,32)/t20-,21+,23-/m1/s1
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Article
PubMed
n/an/a 370n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CDK9/cyclin T expressed in baculovirus-infected insect cells


Eur J Med Chem 56: 210-216 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.033
BindingDB Entry DOI: 10.7270/Q2ST7R34
More data for this
Ligand-Target Pair