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SMILES: Oc1ccc(cc1)-c1cc(OC2CCN(CC2(F)F)C(=O)C=C)c2cncn2c1

InChI Key: InChIKey=JQHWQYIPZZAUOD-UHFFFAOYSA-N

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 8 hits for monomerid = 475619   
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 JAK3


(Homo sapiens (Human))
BDBM475619
PNG
(US10851102, Example 14 | US11339160, Ex No. 14)
Show SMILES Oc1ccc(cc1)-c1cc(OC2CCN(CC2(F)F)C(=O)C=C)c2cncn2c1
Show InChI InChI=1S/C21H19F2N3O3/c1-2-20(28)25-8-7-19(21(22,23)12-25)29-18-9-15(11-26-13-24-10-17(18)26)14-3-5-16(27)6-4-14/h2-6,9-11,13,19,27H,1,7-8,12H2
PDB

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<0.100n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM475619
PNG
(US10851102, Example 14 | US11339160, Ex No. 14)
Show SMILES Oc1ccc(cc1)-c1cc(OC2CCN(CC2(F)F)C(=O)C=C)c2cncn2c1
Show InChI InChI=1S/C21H19F2N3O3/c1-2-20(28)25-8-7-19(21(22,23)12-25)29-18-9-15(11-26-13-24-10-17(18)26)14-3-5-16(27)6-4-14/h2-6,9-11,13,19,27H,1,7-8,12H2
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<0.100n/an/an/an/an/an/an/an/a



Theravance Biopharma R&D IP, LLC

US Patent




US Patent US10851102 (2020)

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


(Homo sapiens (Human))
BDBM475619
PNG
(US10851102, Example 14 | US11339160, Ex No. 14)
Show SMILES Oc1ccc(cc1)-c1cc(OC2CCN(CC2(F)F)C(=O)C=C)c2cncn2c1
Show InChI InChI=1S/C21H19F2N3O3/c1-2-20(28)25-8-7-19(21(22,23)12-25)29-18-9-15(11-26-13-24-10-17(18)26)14-3-5-16(27)6-4-14/h2-6,9-11,13,19,27H,1,7-8,12H2
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PC sid
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55n/an/an/an/an/an/an/an/a


TBA



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


(Homo sapiens (Human))
BDBM475619
PNG
(US10851102, Example 14 | US11339160, Ex No. 14)
Show SMILES Oc1ccc(cc1)-c1cc(OC2CCN(CC2(F)F)C(=O)C=C)c2cncn2c1
Show InChI InChI=1S/C21H19F2N3O3/c1-2-20(28)25-8-7-19(21(22,23)12-25)29-18-9-15(11-26-13-24-10-17(18)26)14-3-5-16(27)6-4-14/h2-6,9-11,13,19,27H,1,7-8,12H2
PDB

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55n/an/an/an/an/an/an/an/a



Theravance Biopharma R&D IP, LLC

US Patent




US Patent US10851102 (2020)

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


(Homo sapiens (Human))
BDBM475619
PNG
(US10851102, Example 14 | US11339160, Ex No. 14)
Show SMILES Oc1ccc(cc1)-c1cc(OC2CCN(CC2(F)F)C(=O)C=C)c2cncn2c1
Show InChI InChI=1S/C21H19F2N3O3/c1-2-20(28)25-8-7-19(21(22,23)12-25)29-18-9-15(11-26-13-24-10-17(18)26)14-3-5-16(27)6-4-14/h2-6,9-11,13,19,27H,1,7-8,12H2
PDB

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PC sid
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>100n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM475619
PNG
(US10851102, Example 14 | US11339160, Ex No. 14)
Show SMILES Oc1ccc(cc1)-c1cc(OC2CCN(CC2(F)F)C(=O)C=C)c2cncn2c1
Show InChI InChI=1S/C21H19F2N3O3/c1-2-20(28)25-8-7-19(21(22,23)12-25)29-18-9-15(11-26-13-24-10-17(18)26)14-3-5-16(27)6-4-14/h2-6,9-11,13,19,27H,1,7-8,12H2
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
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PC cid
PC sid
UniChem
>100n/an/an/an/an/an/an/an/a


TBA



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


(Homo sapiens (Human))
BDBM475619
PNG
(US10851102, Example 14 | US11339160, Ex No. 14)
Show SMILES Oc1ccc(cc1)-c1cc(OC2CCN(CC2(F)F)C(=O)C=C)c2cncn2c1
Show InChI InChI=1S/C21H19F2N3O3/c1-2-20(28)25-8-7-19(21(22,23)12-25)29-18-9-15(11-26-13-24-10-17(18)26)14-3-5-16(27)6-4-14/h2-6,9-11,13,19,27H,1,7-8,12H2
PDB

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PC sid
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US Patent
>100n/an/an/an/an/an/an/an/a



Theravance Biopharma R&D IP, LLC

US Patent


Assay Description
A panel of four LanthaScreen JAK biochemical assays (JAK1, 2, 3 and Tyk2) were carried in a common kinase reaction buffer (50 mM HEPES, pH 7.5, 0.01%...


US Patent US10851102 (2020)

More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM475619
PNG
(US10851102, Example 14 | US11339160, Ex No. 14)
Show SMILES Oc1ccc(cc1)-c1cc(OC2CCN(CC2(F)F)C(=O)C=C)c2cncn2c1
Show InChI InChI=1S/C21H19F2N3O3/c1-2-20(28)25-8-7-19(21(22,23)12-25)29-18-9-15(11-26-13-24-10-17(18)26)14-3-5-16(27)6-4-14/h2-6,9-11,13,19,27H,1,7-8,12H2
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
>100n/an/an/an/an/an/an/an/a



Theravance Biopharma R&D IP, LLC

US Patent




US Patent US10851102 (2020)

More data for this
Ligand-Target Pair