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BDBM330917 US9725445, 3-98

SMILES: OC(c1ccc(Nc2nn([C@H]3CCC[C@@H]3C#N)c3cc[nH]c(=O)c23)cc1)C(F)(F)F

InChI Key: InChIKey=ZOEMNNRFBUPXST-KMMYHCRNSA-N

Data: 2 IC50

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 = 330917   
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))
BDBM330917
PNG
(US9725445, 3-98)
Show SMILES OC(c1ccc(Nc2nn([C@H]3CCC[C@@H]3C#N)c3cc[nH]c(=O)c23)cc1)C(F)(F)F
Show InChI InChI=1S/C20H18F3N5O2/c21-20(22,23)17(29)11-4-6-13(7-5-11)26-18-16-15(8-9-25-19(16)30)28(27-18)14-3-1-2-12(14)10-24/h4-9,12,14,17,29H,1-3H2,(H,25,30)(H,26,27)/t12-,14+,17?/m1/s1
PDB

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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 530n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


US Patent US9725445 (2017)

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


(Homo sapiens (Human))
BDBM330917
PNG
(US9725445, 3-98)
Show SMILES OC(c1ccc(Nc2nn([C@H]3CCC[C@@H]3C#N)c3cc[nH]c(=O)c23)cc1)C(F)(F)F
Show InChI InChI=1S/C20H18F3N5O2/c21-20(22,23)17(29)11-4-6-13(7-5-11)26-18-16-15(8-9-25-19(16)30)28(27-18)14-3-1-2-12(14)10-24/h4-9,12,14,17,29H,1-3H2,(H,25,30)(H,26,27)/t12-,14+,17?/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 75n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


US Patent US9725445 (2017)

More data for this
Ligand-Target Pair