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BDBM50456925 CHEMBL4207150

SMILES: COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1ccc2ncn(CCCN3CCOCC3)c(=O)c2c1

InChI Key: InChIKey=HDEQULMOKHUMPN-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 = 50456925   
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
p110α/p85α


(Homo sapiens (Human))
BDBM50456925
PNG
(CHEMBL4207150)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1ccc2ncn(CCCN3CCOCC3)c(=O)c2c1
Show InChI InChI=1S/C27H27F2N5O5S/c1-38-26-24(32-40(36,37)25-6-4-20(28)15-22(25)29)14-19(16-30-26)18-3-5-23-21(13-18)27(35)34(17-31-23)8-2-7-33-9-11-39-12-10-33/h3-6,13-17,32H,2,7-12H2,1H3
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6.5n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus...


Eur J Med Chem 139: 95-106 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.074
BindingDB Entry DOI: 10.7270/Q2KH0QXV
More data for this
Ligand-Target Pair
Phosphoinositide 3-Kinase (PI3K), delta


(Homo sapiens (Human))
BDBM50456925
PNG
(CHEMBL4207150)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1ccc2ncn(CCCN3CCOCC3)c(=O)c2c1
Show InChI InChI=1S/C27H27F2N5O5S/c1-38-26-24(32-40(36,37)25-6-4-20(28)15-22(25)29)14-19(16-30-26)18-3-5-23-21(13-18)27(35)34(17-31-23)8-2-7-33-9-11-39-12-10-33/h3-6,13-17,32H,2,7-12H2,1H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 69n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of p110delta/p85alpha (unknown origin) using PIP2 as substrate by HTRF colorimetric assay


Eur J Med Chem 139: 95-106 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.074
BindingDB Entry DOI: 10.7270/Q2KH0QXV
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50456925
PNG
(CHEMBL4207150)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1ccc2ncn(CCCN3CCOCC3)c(=O)c2c1
Show InChI InChI=1S/C27H27F2N5O5S/c1-38-26-24(32-40(36,37)25-6-4-20(28)15-22(25)29)14-19(16-30-26)18-3-5-23-21(13-18)27(35)34(17-31-23)8-2-7-33-9-11-39-12-10-33/h3-6,13-17,32H,2,7-12H2,1H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 116n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged recombinant full-length human PI3Kgamma expressed in baculovirus infected Sf21 insect cells using PIP2 as substr...


Eur J Med Chem 139: 95-106 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.074
BindingDB Entry DOI: 10.7270/Q2KH0QXV
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM50456925
PNG
(CHEMBL4207150)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1ccc2ncn(CCCN3CCOCC3)c(=O)c2c1
Show InChI InChI=1S/C27H27F2N5O5S/c1-38-26-24(32-40(36,37)25-6-4-20(28)15-22(25)29)14-19(16-30-26)18-3-5-23-21(13-18)27(35)34(17-31-23)8-2-7-33-9-11-39-12-10-33/h3-6,13-17,32H,2,7-12H2,1H3
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 108n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate by HTRF colorimetric assay


Eur J Med Chem 139: 95-106 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.074
BindingDB Entry DOI: 10.7270/Q2KH0QXV
More data for this
Ligand-Target Pair