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SMILES: CCc1cc(O)c(F)cc1-c1cc(OC2CCN(CC2)C(=O)C=C)c2cncn2c1

InChI Key: InChIKey=VQNYTYJJZBCKDU-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 4 hits for monomerid = 475654   
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))
BDBM475654
PNG
(US10851102, Example 47 | US11339160, Ex No. 47)
Show SMILES CCc1cc(O)c(F)cc1-c1cc(OC2CCN(CC2)C(=O)C=C)c2cncn2c1
Show InChI InChI=1S/C23H24FN3O3/c1-3-15-9-21(28)19(24)11-18(15)16-10-22(20-12-25-14-27(20)13-16)30-17-5-7-26(8-6-17)23(29)4-2/h4,9-14,17,28H,2-3,5-8H2,1H3
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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)


BindingDB Entry DOI: 10.7270/Q2N87DV3
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM475654
PNG
(US10851102, Example 47 | US11339160, Ex No. 47)
Show SMILES CCc1cc(O)c(F)cc1-c1cc(OC2CCN(CC2)C(=O)C=C)c2cncn2c1
Show InChI InChI=1S/C23H24FN3O3/c1-3-15-9-21(28)19(24)11-18(15)16-10-22(20-12-25-14-27(20)13-16)30-17-5-7-26(8-6-17)23(29)4-2/h4,9-14,17,28H,2-3,5-8H2,1H3
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<0.100n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2CF9T9W
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM475654
PNG
(US10851102, Example 47 | US11339160, Ex No. 47)
Show SMILES CCc1cc(O)c(F)cc1-c1cc(OC2CCN(CC2)C(=O)C=C)c2cncn2c1
Show InChI InChI=1S/C23H24FN3O3/c1-3-15-9-21(28)19(24)11-18(15)16-10-22(20-12-25-14-27(20)13-16)30-17-5-7-26(8-6-17)23(29)4-2/h4,9-14,17,28H,2-3,5-8H2,1H3
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PC sid
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55n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2CF9T9W
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM475654
PNG
(US10851102, Example 47 | US11339160, Ex No. 47)
Show SMILES CCc1cc(O)c(F)cc1-c1cc(OC2CCN(CC2)C(=O)C=C)c2cncn2c1
Show InChI InChI=1S/C23H24FN3O3/c1-3-15-9-21(28)19(24)11-18(15)16-10-22(20-12-25-14-27(20)13-16)30-17-5-7-26(8-6-17)23(29)4-2/h4,9-14,17,28H,2-3,5-8H2,1H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
55n/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)


BindingDB Entry DOI: 10.7270/Q2N87DV3
More data for this
Ligand-Target Pair