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SMILES: COc1ncc(cc1C#N)-c1ccc2ncnc(N[C@H]3CCCN(C3)C(=O)c3coc(c3)[N+]([O-])=O)c2c1

InChI Key: InChIKey=FYUBLRKIOOXTNB-IBGZPJMESA-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 = 50525697   
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))
BDBM50525697
PNG
(CHEMBL4457318)
Show SMILES COc1ncc(cc1C#N)-c1ccc2ncnc(N[C@H]3CCCN(C3)C(=O)c3coc(c3)[N+]([O-])=O)c2c1 |r|
Show InChI InChI=1S/C25H21N7O5/c1-36-24-16(10-26)7-17(11-27-24)15-4-5-21-20(8-15)23(29-14-28-21)30-19-3-2-6-31(12-19)25(33)18-9-22(32(34)35)37-13-18/h4-5,7-9,11,13-14,19H,2-3,6,12H2,1H3,(H,28,29,30)/t19-/m0/s1
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.80n/an/an/an/an/an/a



Xi'an Jiaotong University

Curated by ChEMBL


Assay Description
Inhibition of PI3K alpha (unknown origin) using phosphatidyl inositol as substrate measured after 60 mins in presence of ATP by Kinase-Glo Plus reage...


Bioorg Med Chem 27: (2019)


Article DOI: 10.1016/j.bmc.2019.07.051
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM50525697
PNG
(CHEMBL4457318)
Show SMILES COc1ncc(cc1C#N)-c1ccc2ncnc(N[C@H]3CCCN(C3)C(=O)c3coc(c3)[N+]([O-])=O)c2c1 |r|
Show InChI InChI=1S/C25H21N7O5/c1-36-24-16(10-26)7-17(11-27-24)15-4-5-21-20(8-15)23(29-14-28-21)30-19-3-2-6-31(12-19)25(33)18-9-22(32(34)35)37-13-18/h4-5,7-9,11,13-14,19H,2-3,6,12H2,1H3,(H,28,29,30)/t19-/m0/s1
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KEGG

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 31n/an/an/an/an/an/a



Xi'an Jiaotong University

Curated by ChEMBL


Assay Description
Inhibition of PI3K beta (unknown origin) using phosphatidyl inositol as substrate measured after 60 mins in presence of ATP by Kinase-Glo Plus reagen...


Bioorg Med Chem 27: (2019)


Article DOI: 10.1016/j.bmc.2019.07.051
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50525697
PNG
(CHEMBL4457318)
Show SMILES COc1ncc(cc1C#N)-c1ccc2ncnc(N[C@H]3CCCN(C3)C(=O)c3coc(c3)[N+]([O-])=O)c2c1 |r|
Show InChI InChI=1S/C25H21N7O5/c1-36-24-16(10-26)7-17(11-27-24)15-4-5-21-20(8-15)23(29-14-28-21)30-19-3-2-6-31(12-19)25(33)18-9-22(32(34)35)37-13-18/h4-5,7-9,11,13-14,19H,2-3,6,12H2,1H3,(H,28,29,30)/t19-/m0/s1
PDB
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KEGG

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.90n/an/an/an/an/an/a



Xi'an Jiaotong University

Curated by ChEMBL


Assay Description
Inhibition of PI3K delta (unknown origin) using phosphatidyl inositol as substrate measured after 60 mins in presence of ATP by Kinase-Glo Plus reage...


Bioorg Med Chem 27: (2019)


Article DOI: 10.1016/j.bmc.2019.07.051
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50525697
PNG
(CHEMBL4457318)
Show SMILES COc1ncc(cc1C#N)-c1ccc2ncnc(N[C@H]3CCCN(C3)C(=O)c3coc(c3)[N+]([O-])=O)c2c1 |r|
Show InChI InChI=1S/C25H21N7O5/c1-36-24-16(10-26)7-17(11-27-24)15-4-5-21-20(8-15)23(29-14-28-21)30-19-3-2-6-31(12-19)25(33)18-9-22(32(34)35)37-13-18/h4-5,7-9,11,13-14,19H,2-3,6,12H2,1H3,(H,28,29,30)/t19-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 19n/an/an/an/an/an/a



Xi'an Jiaotong University

Curated by ChEMBL


Assay Description
Inhibition of PI3K gamma (unknown origin) using phosphatidyl inositol as substrate measured after 60 mins in presence of ATP by Kinase-Glo Plus reage...


Bioorg Med Chem 27: (2019)


Article DOI: 10.1016/j.bmc.2019.07.051
More data for this
Ligand-Target Pair