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BDBM330827 US9725445, 3-8::US9725445, 3-9

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

InChI Key: InChIKey=NWPXDSIAZJYICK-PWXCZCIESA-N

Data: 4 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 4 hits for monomerid = 330827   
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 JAK1


(Homo sapiens (Human))
BDBM330827
PNG
(US9725445, 3-8 | US9725445, 3-9)
Show SMILES OC(c1ccc(Nc2nn([C@H]3CCCC[C@@H]3C#N)c3cc[nH]c(=O)c23)cc1)C(F)(F)F
Show InChI InChI=1S/C21H20F3N5O2/c22-21(23,24)18(30)12-5-7-14(8-6-12)27-19-17-16(9-10-26-20(17)31)29(28-19)15-4-2-1-3-13(15)11-25/h5-10,13,15,18,30H,1-4H2,(H,26,31)(H,27,28)/t13-,15+,18?/m1/s1
PDB

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UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 130n/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 JAK2


(Homo sapiens (Human))
BDBM330827
PNG
(US9725445, 3-8 | US9725445, 3-9)
Show SMILES OC(c1ccc(Nc2nn([C@H]3CCCC[C@@H]3C#N)c3cc[nH]c(=O)c23)cc1)C(F)(F)F
Show InChI InChI=1S/C21H20F3N5O2/c22-21(23,24)18(30)12-5-7-14(8-6-12)27-19-17-16(9-10-26-20(17)31)29(28-19)15-4-2-1-3-13(15)11-25/h5-10,13,15,18,30H,1-4H2,(H,26,31)(H,27,28)/t13-,15+,18?/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 540n/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))
BDBM330827
PNG
(US9725445, 3-8 | US9725445, 3-9)
Show SMILES OC(c1ccc(Nc2nn([C@H]3CCCC[C@@H]3C#N)c3cc[nH]c(=O)c23)cc1)C(F)(F)F
Show InChI InChI=1S/C21H20F3N5O2/c22-21(23,24)18(30)12-5-7-14(8-6-12)27-19-17-16(9-10-26-20(17)31)29(28-19)15-4-2-1-3-13(15)11-25/h5-10,13,15,18,30H,1-4H2,(H,26,31)(H,27,28)/t13-,15+,18?/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 81n/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 JAK2


(Homo sapiens (Human))
BDBM330827
PNG
(US9725445, 3-8 | US9725445, 3-9)
Show SMILES OC(c1ccc(Nc2nn([C@H]3CCCC[C@@H]3C#N)c3cc[nH]c(=O)c23)cc1)C(F)(F)F
Show InChI InChI=1S/C21H20F3N5O2/c22-21(23,24)18(30)12-5-7-14(8-6-12)27-19-17-16(9-10-26-20(17)31)29(28-19)15-4-2-1-3-13(15)11-25/h5-10,13,15,18,30H,1-4H2,(H,26,31)(H,27,28)/t13-,15+,18?/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 820n/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