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BDBM200638 US9227977, Compound (I)

SMILES: COCCOCCOCC#Cc1cccc2nc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc34)n(Cc3ccccc3C(F)(F)F)c(=O)c12

InChI Key: InChIKey=JTACVHJPXOKMTI-UHFFFAOYSA-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 = 200638   
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
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM200638
PNG
(US9227977, Compound (I))
Show SMILES COCCOCCOCC#Cc1cccc2nc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc34)n(Cc3ccccc3C(F)(F)F)c(=O)c12
Show InChI InChI=1S/C36H31F4N7O5/c1-50-12-13-52-15-14-51-11-5-8-22-7-4-10-28-30(22)35(49)46(19-23-6-2-3-9-27(23)36(38,39)40)29(44-28)20-47-34-31(33(41)42-21-43-34)32(45-47)24-16-25(37)18-26(48)17-24/h2-4,6-7,9-10,16-18,21,48H,11-15,19-20H2,1H3,(H2,41,42,43)
PDB
MMDB

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UniProtKB/SwissProt

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GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a>1.39E+4n/an/an/an/an/an/a



Respivert Ltd.

US Patent


Assay Description
The PI3K enzymes catalyse the phosphorylation of phosphatidylinositol 4,5-biphosphate (PIP2) to phosphatidylinositol 3,4,5-triphosphate (PIP3) in the...


US Patent US9227977 (2016)


BindingDB Entry DOI: 10.7270/Q2BZ64WZ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM200638
PNG
(US9227977, Compound (I))
Show SMILES COCCOCCOCC#Cc1cccc2nc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc34)n(Cc3ccccc3C(F)(F)F)c(=O)c12
Show InChI InChI=1S/C36H31F4N7O5/c1-50-12-13-52-15-14-51-11-5-8-22-7-4-10-28-30(22)35(49)46(19-23-6-2-3-9-27(23)36(38,39)40)29(44-28)20-47-34-31(33(41)42-21-43-34)32(45-47)24-16-25(37)18-26(48)17-24/h2-4,6-7,9-10,16-18,21,48H,11-15,19-20H2,1H3,(H2,41,42,43)
PDB
MMDB

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UniProtKB/SwissProt

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GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 28n/an/an/an/an/an/a



Respivert Ltd.

US Patent


Assay Description
The PI3K enzymes catalyse the phosphorylation of phosphatidylinositol 4,5-biphosphate (PIP2) to phosphatidylinositol 3,4,5-triphosphate (PIP3) in the...


US Patent US9227977 (2016)


BindingDB Entry DOI: 10.7270/Q2BZ64WZ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM200638
PNG
(US9227977, Compound (I))
Show SMILES COCCOCCOCC#Cc1cccc2nc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc34)n(Cc3ccccc3C(F)(F)F)c(=O)c12
Show InChI InChI=1S/C36H31F4N7O5/c1-50-12-13-52-15-14-51-11-5-8-22-7-4-10-28-30(22)35(49)46(19-23-6-2-3-9-27(23)36(38,39)40)29(44-28)20-47-34-31(33(41)42-21-43-34)32(45-47)24-16-25(37)18-26(48)17-24/h2-4,6-7,9-10,16-18,21,48H,11-15,19-20H2,1H3,(H2,41,42,43)
PDB
MMDB

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UniProtKB/SwissProt

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PC cid
PC sid
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US Patent
n/an/a 2.5n/an/an/an/an/an/a



Respivert Ltd.

US Patent


Assay Description
The PI3K enzymes catalyse the phosphorylation of phosphatidylinositol 4,5-biphosphate (PIP2) to phosphatidylinositol 3,4,5-triphosphate (PIP3) in the...


US Patent US9227977 (2016)


BindingDB Entry DOI: 10.7270/Q2BZ64WZ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM200638
PNG
(US9227977, Compound (I))
Show SMILES COCCOCCOCC#Cc1cccc2nc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc34)n(Cc3ccccc3C(F)(F)F)c(=O)c12
Show InChI InChI=1S/C36H31F4N7O5/c1-50-12-13-52-15-14-51-11-5-8-22-7-4-10-28-30(22)35(49)46(19-23-6-2-3-9-27(23)36(38,39)40)29(44-28)20-47-34-31(33(41)42-21-43-34)32(45-47)24-16-25(37)18-26(48)17-24/h2-4,6-7,9-10,16-18,21,48H,11-15,19-20H2,1H3,(H2,41,42,43)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 4.89E+3n/an/an/an/an/an/a



Respivert Ltd.

US Patent


Assay Description
The PI3K enzymes catalyse the phosphorylation of phosphatidylinositol 4,5-biphosphate (PIP2) to phosphatidylinositol 3,4,5-triphosphate (PIP3) in the...


US Patent US9227977 (2016)


BindingDB Entry DOI: 10.7270/Q2BZ64WZ
More data for this
Ligand-Target Pair