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BDBM50435526 CHEMBL2392500

SMILES: O=C(CC#N)N1CCC[C@H](C1)n1nnc2cnc3[nH]ccc3c12

InChI Key: InChIKey=COGIAVJREKAVDL-SNVBAGLBSA-N

Data: 3 KI  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 4 hits for monomerid = 50435526   
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
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50435526
PNG
(CHEMBL2392500)
Show SMILES O=C(CC#N)N1CCC[C@H](C1)n1nnc2cnc3[nH]ccc3c12
Show InChI InChI=1S/C15H15N7O/c16-5-3-13(23)21-7-1-2-10(9-21)22-14-11-4-6-17-15(11)18-8-12(14)19-20-22/h4,6,8,10H,1-3,7,9H2,(H,17,18)/t10-/m1/s1
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1.5n/an/an/an/an/an/an/an/a



Argenta Discovery Ltd

Curated by ChEMBL


Assay Description
Inhibition of JAK1 (unknown origin)


Bioorg Med Chem Lett 23: 3592-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.018
BindingDB Entry DOI: 10.7270/Q2GH9KB2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50435526
PNG
(CHEMBL2392500)
Show SMILES O=C(CC#N)N1CCC[C@H](C1)n1nnc2cnc3[nH]ccc3c12
Show InChI InChI=1S/C15H15N7O/c16-5-3-13(23)21-7-1-2-10(9-21)22-14-11-4-6-17-15(11)18-8-12(14)19-20-22/h4,6,8,10H,1-3,7,9H2,(H,17,18)/t10-/m1/s1
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PubMed
3.80n/an/an/an/an/an/an/an/a



Argenta Discovery Ltd

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin)


Bioorg Med Chem Lett 23: 3592-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.018
BindingDB Entry DOI: 10.7270/Q2GH9KB2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50435526
PNG
(CHEMBL2392500)
Show SMILES O=C(CC#N)N1CCC[C@H](C1)n1nnc2cnc3[nH]ccc3c12
Show InChI InChI=1S/C15H15N7O/c16-5-3-13(23)21-7-1-2-10(9-21)22-14-11-4-6-17-15(11)18-8-12(14)19-20-22/h4,6,8,10H,1-3,7,9H2,(H,17,18)/t10-/m1/s1
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24n/an/an/an/an/an/an/an/a



Argenta Discovery Ltd

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin)


Bioorg Med Chem Lett 23: 3592-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.018
BindingDB Entry DOI: 10.7270/Q2GH9KB2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50435526
PNG
(CHEMBL2392500)
Show SMILES O=C(CC#N)N1CCC[C@H](C1)n1nnc2cnc3[nH]ccc3c12
Show InChI InChI=1S/C15H15N7O/c16-5-3-13(23)21-7-1-2-10(9-21)22-14-11-4-6-17-15(11)18-8-12(14)19-20-22/h4,6,8,10H,1-3,7,9H2,(H,17,18)/t10-/m1/s1
PDB

Reactome pathway
KEGG

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n/an/an/an/a 114n/an/an/an/a



Argenta Discovery Ltd

Curated by ChEMBL


Assay Description
Inhibition of JAK1-mediated STAT3 phosphorylation in IL6-induced human TF1 cells


Bioorg Med Chem Lett 23: 3592-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.018
BindingDB Entry DOI: 10.7270/Q2GH9KB2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)