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BDBM50433602 CHEMBL2381980

SMILES: C[C@H](Oc1nc(Nc2cc(C)n[nH]2)nc(N2CCOCC2)c1F)c1ncc(F)cn1

InChI Key: InChIKey=NFYAORHLODKCQX-NSHDSACASA-N

Data: 1 KI  1 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 2 hits for monomerid = 50433602   
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
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50433602
PNG
(CHEMBL2381980)
Show SMILES C[C@H](Oc1nc(Nc2cc(C)n[nH]2)nc(N2CCOCC2)c1F)c1ncc(F)cn1 |r|
Show InChI InChI=1S/C18H20F2N8O2/c1-10-7-13(27-26-10)23-18-24-16(28-3-5-29-6-4-28)14(20)17(25-18)30-11(2)15-21-8-12(19)9-22-15/h7-9,11H,3-6H2,1-2H3,(H2,23,24,25,26,27)/t11-/m0/s1
PDB

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CHEMBL
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PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
0.720n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Competitive inhibition of JAK2 (unknown origin)


Bioorg Med Chem Lett 23: 3105-10 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.111
BindingDB Entry DOI: 10.7270/Q23T9JMX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50433602
PNG
(CHEMBL2381980)
Show SMILES C[C@H](Oc1nc(Nc2cc(C)n[nH]2)nc(N2CCOCC2)c1F)c1ncc(F)cn1 |r|
Show InChI InChI=1S/C18H20F2N8O2/c1-10-7-13(27-26-10)23-18-24-16(28-3-5-29-6-4-28)14(20)17(25-18)30-11(2)15-21-8-12(19)9-22-15/h7-9,11H,3-6H2,1-2H3,(H2,23,24,25,26,27)/t11-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 20n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin) using biotinylated poly-EY peptide as substrate after 60 mins by HTRF assay


Bioorg Med Chem Lett 23: 3105-10 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.111
BindingDB Entry DOI: 10.7270/Q23T9JMX
More data for this
Ligand-Target Pair