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BDBM50419247 CHEMBL1835071::US8470835, 1

SMILES: Cc1ccc(Nc2nc(N[C@@H]3CCOC[C@@H]3N)ncc2C(N)=O)cc1

InChI Key: InChIKey=KBPYMFSSFLOJPH-DUXBJXIBNA-N

Data: 13 IC50

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 13 hits for monomerid = 50419247   
Target
(Institution)
LigandTarget
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
JAK3/JAK1


(Homo sapiens (Human))
BDBM50419247
PNG
(CHEMBL1835071 | US8470835, 1)
Show SMILES Cc1ccc(Nc2nc(N[C@@H]3CCOC[C@@H]3N)ncc2C(N)=O)cc1 |r|
Show InChI InChI=1/C17H22N6O2/c1-10-2-4-11(5-3-10)21-16-12(15(19)24)8-20-17(23-16)22-14-6-7-25-9-13(14)18/h2-5,8,13-14H,6-7,9,18H2,1H3,(H2,19,24)(H2,20,21,22,23)/t13-,14+/s2
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n/an/a 2.00E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of JAK3


Bioorg Med Chem Lett 21: 6188-94 (2011)

More data for this
Ligand-Target Pair
SRC


(Homo sapiens (human))
BDBM50419247
PNG
(CHEMBL1835071 | US8470835, 1)
Show SMILES Cc1ccc(Nc2nc(N[C@@H]3CCOC[C@@H]3N)ncc2C(N)=O)cc1 |r|
Show InChI InChI=1/C17H22N6O2/c1-10-2-4-11(5-3-10)21-16-12(15(19)24)8-20-17(23-16)22-14-6-7-25-9-13(14)18/h2-5,8,13-14H,6-7,9,18H2,1H3,(H2,19,24)(H2,20,21,22,23)/t13-,14+/s2
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n/an/a 5.01E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of LCK


Bioorg Med Chem Lett 21: 6188-94 (2011)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (human))
BDBM50419247
PNG
(CHEMBL1835071 | US8470835, 1)
Show SMILES Cc1ccc(Nc2nc(N[C@@H]3CCOC[C@@H]3N)ncc2C(N)=O)cc1 |r|
Show InChI InChI=1/C17H22N6O2/c1-10-2-4-11(5-3-10)21-16-12(15(19)24)8-20-17(23-16)22-14-6-7-25-9-13(14)18/h2-5,8,13-14H,6-7,9,18H2,1H3,(H2,19,24)(H2,20,21,22,23)/t13-,14+/s2
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n/an/a 32n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human full-length recombinant 6His-SYK assessed as phosphorylation of Biotin-AAAEEIYGEI substrate after 60 mins by by TR-FRET assay


Bioorg Med Chem Lett 21: 6188-94 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aurora kinase B/Inner centromere protein


(Homo sapiens (Human))
BDBM50419247
PNG
(CHEMBL1835071 | US8470835, 1)
Show SMILES Cc1ccc(Nc2nc(N[C@@H]3CCOC[C@@H]3N)ncc2C(N)=O)cc1 |r|
Show InChI InChI=1/C17H22N6O2/c1-10-2-4-11(5-3-10)21-16-12(15(19)24)8-20-17(23-16)22-14-6-7-25-9-13(14)18/h2-5,8,13-14H,6-7,9,18H2,1H3,(H2,19,24)(H2,20,21,22,23)/t13-,14+/s2
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n/an/a 1.58E+4n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Flag-6His-Thr-tagged Aurora B assessed as phosphorylation of 5FAM-PKA-tide substrate after 150 mins by fuorescence po...


Bioorg Med Chem Lett 21: 6188-94 (2011)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50419247
PNG
(CHEMBL1835071 | US8470835, 1)
Show SMILES Cc1ccc(Nc2nc(N[C@@H]3CCOC[C@@H]3N)ncc2C(N)=O)cc1 |r|
Show InChI InChI=1/C17H22N6O2/c1-10-2-4-11(5-3-10)21-16-12(15(19)24)8-20-17(23-16)22-14-6-7-25-9-13(14)18/h2-5,8,13-14H,6-7,9,18H2,1H3,(H2,19,24)(H2,20,21,22,23)/t13-,14+/s2
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n/an/a 2.00E+4n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO-K1 cells after 2 hrs by Cy3b-Dofetilide-based fluorescence polarisation assay


Bioorg Med Chem Lett 21: 6188-94 (2011)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase ZAP-70


(Homo sapiens (human))
BDBM50419247
PNG
(CHEMBL1835071 | US8470835, 1)
Show SMILES Cc1ccc(Nc2nc(N[C@@H]3CCOC[C@@H]3N)ncc2C(N)=O)cc1 |r|
Show InChI InChI=1/C17H22N6O2/c1-10-2-4-11(5-3-10)21-16-12(15(19)24)8-20-17(23-16)22-14-6-7-25-9-13(14)18/h2-5,8,13-14H,6-7,9,18H2,1H3,(H2,19,24)(H2,20,21,22,23)/t13-,14+/s2
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n/an/a 2.00E+4n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of ZAP70


Bioorg Med Chem Lett 21: 6188-94 (2011)

More data for this
Ligand-Target Pair
Aurora B/INCENP


(Homo sapiens (Human))
BDBM50419247
PNG
(CHEMBL1835071 | US8470835, 1)
Show SMILES Cc1ccc(Nc2nc(N[C@@H]3CCOC[C@@H]3N)ncc2C(N)=O)cc1 |r|
Show InChI InChI=1/C17H22N6O2/c1-10-2-4-11(5-3-10)21-16-12(15(19)24)8-20-17(23-16)22-14-6-7-25-9-13(14)18/h2-5,8,13-14H,6-7,9,18H2,1H3,(H2,19,24)(H2,20,21,22,23)/t13-,14+/s2
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US Patent
n/an/a 2.00E+4n/an/an/an/an/an/a



Glaxo Group Limited

US Patent


Assay Description
Recombinant human Aurora B (2-344) was expressed as a Flag-6His-Thr-tagged protein. The activity of Aurora B was assessed using a Fluorescence Polar...


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50419247
PNG
(CHEMBL1835071 | US8470835, 1)
Show SMILES Cc1ccc(Nc2nc(N[C@@H]3CCOC[C@@H]3N)ncc2C(N)=O)cc1 |r|
Show InChI InChI=1/C17H22N6O2/c1-10-2-4-11(5-3-10)21-16-12(15(19)24)8-20-17(23-16)22-14-6-7-25-9-13(14)18/h2-5,8,13-14H,6-7,9,18H2,1H3,(H2,19,24)(H2,20,21,22,23)/t13-,14+/s2
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n/an/a 1.59E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of JAK1


Bioorg Med Chem Lett 21: 6188-94 (2011)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50419247
PNG
(CHEMBL1835071 | US8470835, 1)
Show SMILES Cc1ccc(Nc2nc(N[C@@H]3CCOC[C@@H]3N)ncc2C(N)=O)cc1 |r|
Show InChI InChI=1/C17H22N6O2/c1-10-2-4-11(5-3-10)21-16-12(15(19)24)8-20-17(23-16)22-14-6-7-25-9-13(14)18/h2-5,8,13-14H,6-7,9,18H2,1H3,(H2,19,24)(H2,20,21,22,23)/t13-,14+/s2
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n/an/a 1.59E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of JAK2


Bioorg Med Chem Lett 21: 6188-94 (2011)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase; ERK1/ERK2


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50419247
PNG
(CHEMBL1835071 | US8470835, 1)
Show SMILES Cc1ccc(Nc2nc(N[C@@H]3CCOC[C@@H]3N)ncc2C(N)=O)cc1 |r|
Show InChI InChI=1/C17H22N6O2/c1-10-2-4-11(5-3-10)21-16-12(15(19)24)8-20-17(23-16)22-14-6-7-25-9-13(14)18/h2-5,8,13-14H,6-7,9,18H2,1H3,(H2,19,24)(H2,20,21,22,23)/t13-,14+/s2
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n/an/a 79n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of Erk1/2 phosphorylation expressed in ramos cells after 30 mins by MSD assay


Bioorg Med Chem Lett 21: 6188-94 (2011)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (human))
BDBM50419247
PNG
(CHEMBL1835071 | US8470835, 1)
Show SMILES Cc1ccc(Nc2nc(N[C@@H]3CCOC[C@@H]3N)ncc2C(N)=O)cc1 |r|
Show InChI InChI=1/C17H22N6O2/c1-10-2-4-11(5-3-10)21-16-12(15(19)24)8-20-17(23-16)22-14-6-7-25-9-13(14)18/h2-5,8,13-14H,6-7,9,18H2,1H3,(H2,19,24)(H2,20,21,22,23)/t13-,14+/s2
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n/an/a 40n/an/an/an/an/an/a



Glaxo Group Limited

US Patent


Assay Description
Recombinant human Syk was express as a His-tagged protein. The activity of Syk was asses using a time-resolved fluorescence resonance entery transfe...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Vascular endothelial growth factor receptor


(Homo sapiens (human))
BDBM50419247
PNG
(CHEMBL1835071 | US8470835, 1)
Show SMILES Cc1ccc(Nc2nc(N[C@@H]3CCOC[C@@H]3N)ncc2C(N)=O)cc1 |r|
Show InChI InChI=1/C17H22N6O2/c1-10-2-4-11(5-3-10)21-16-12(15(19)24)8-20-17(23-16)22-14-6-7-25-9-13(14)18/h2-5,8,13-14H,6-7,9,18H2,1H3,(H2,19,24)(H2,20,21,22,23)/t13-,14+/s2
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n/an/a>7.90E+3n/an/an/an/an/an/a



Glaxo Group Limited

US Patent


Assay Description
Recombinant human VEGFR2 (KDR) intracellular domain (including the entire kinase domain) was expressed as a GST-6His-tagged protein. The activity of...


Citation and Details
More data for this
Ligand-Target Pair
SRC


(Homo sapiens (Human))
BDBM50419247
PNG
(CHEMBL1835071 | US8470835, 1)
Show SMILES Cc1ccc(Nc2nc(N[C@@H]3CCOC[C@@H]3N)ncc2C(N)=O)cc1 |r|
Show InChI InChI=1/C17H22N6O2/c1-10-2-4-11(5-3-10)21-16-12(15(19)24)8-20-17(23-16)22-14-6-7-25-9-13(14)18/h2-5,8,13-14H,6-7,9,18H2,1H3,(H2,19,24)(H2,20,21,22,23)/t13-,14+/s2
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n/an/a 3.98E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of LYN


Bioorg Med Chem Lett 21: 6188-94 (2011)

More data for this
Ligand-Target Pair