BindingDB logo
myBDB logout

BDBM50070326 CHEMBL3408257::US9718800, 3.13b

SMILES: C[C@@H](Nc1cc(F)cc(F)c1F)c1cc(cc2c1oc(cc2=O)N1CCOCC1)C(=O)N(C)C

InChI Key: InChIKey=NELIWFYNFRAAFX-CYBMUJFWSA-N

Data: 6 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 6 hits for monomerid = 50070326   
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 gamma isoform


(Homo sapiens (Human))
BDBM50070326
PNG
(CHEMBL3408257 | US9718800, 3.13b)
Show SMILES C[C@@H](Nc1cc(F)cc(F)c1F)c1cc(cc2c1oc(cc2=O)N1CCOCC1)C(=O)N(C)C |r|
Show InChI InChI=1S/C24H24F3N3O4/c1-13(28-19-11-15(25)10-18(26)22(19)27)16-8-14(24(32)29(2)3)9-17-20(31)12-21(34-23(16)17)30-4-6-33-7-5-30/h8-13,28H,4-7H2,1-3H3/t13-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.50E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PI3Kgamma using PIP2 by Kinase-Glo Plus assay


J Med Chem 58: 943-62 (2015)


Article DOI: 10.1021/jm501629p
BindingDB Entry DOI: 10.7270/Q2VT1TS8
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50070326
PNG
(CHEMBL3408257 | US9718800, 3.13b)
Show SMILES C[C@@H](Nc1cc(F)cc(F)c1F)c1cc(cc2c1oc(cc2=O)N1CCOCC1)C(=O)N(C)C |r|
Show InChI InChI=1S/C24H24F3N3O4/c1-13(28-19-11-15(25)10-18(26)22(19)27)16-8-14(24(32)29(2)3)9-17-20(31)12-21(34-23(16)17)30-4-6-33-7-5-30/h8-13,28H,4-7H2,1-3H3/t13-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 41n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PI3Kdelta using PIP2 by Kinase-Glo Plus assay


J Med Chem 58: 943-62 (2015)


Article DOI: 10.1021/jm501629p
BindingDB Entry DOI: 10.7270/Q2VT1TS8
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM50070326
PNG
(CHEMBL3408257 | US9718800, 3.13b)
Show SMILES C[C@@H](Nc1cc(F)cc(F)c1F)c1cc(cc2c1oc(cc2=O)N1CCOCC1)C(=O)N(C)C |r|
Show InChI InChI=1S/C24H24F3N3O4/c1-13(28-19-11-15(25)10-18(26)22(19)27)16-8-14(24(32)29(2)3)9-17-20(31)12-21(34-23(16)17)30-4-6-33-7-5-30/h8-13,28H,4-7H2,1-3H3/t13-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 4n/an/an/an/an/a25



ASTRAZENECA AB

US Patent


Assay Description
Compounds in 100% DMSO were added to assay plates by acoustic dispensing. PI3Kβ was added in a Tris buffer (50 mM Tris pH7.4, 0.05% CHAPS, 2.1 m...


US Patent US9718800 (2017)


BindingDB Entry DOI: 10.7270/Q2P2714C
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM50070326
PNG
(CHEMBL3408257 | US9718800, 3.13b)
Show SMILES C[C@@H](Nc1cc(F)cc(F)c1F)c1cc(cc2c1oc(cc2=O)N1CCOCC1)C(=O)N(C)C |r|
Show InChI InChI=1S/C24H24F3N3O4/c1-13(28-19-11-15(25)10-18(26)22(19)27)16-8-14(24(32)29(2)3)9-17-20(31)12-21(34-23(16)17)30-4-6-33-7-5-30/h8-13,28H,4-7H2,1-3H3/t13-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 8n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PI3Kbeta using PIP2 by Kinase-Glo Plus assay


J Med Chem 58: 943-62 (2015)


Article DOI: 10.1021/jm501629p
BindingDB Entry DOI: 10.7270/Q2VT1TS8
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50070326
PNG
(CHEMBL3408257 | US9718800, 3.13b)
Show SMILES C[C@@H](Nc1cc(F)cc(F)c1F)c1cc(cc2c1oc(cc2=O)N1CCOCC1)C(=O)N(C)C |r|
Show InChI InChI=1S/C24H24F3N3O4/c1-13(28-19-11-15(25)10-18(26)22(19)27)16-8-14(24(32)29(2)3)9-17-20(31)12-21(34-23(16)17)30-4-6-33-7-5-30/h8-13,28H,4-7H2,1-3H3/t13-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 140n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PI3Kalpha using PIP2 by Kinase-Glo Plus assay


J Med Chem 58: 943-62 (2015)


Article DOI: 10.1021/jm501629p
BindingDB Entry DOI: 10.7270/Q2VT1TS8
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM50070326
PNG
(CHEMBL3408257 | US9718800, 3.13b)
Show SMILES C[C@@H](Nc1cc(F)cc(F)c1F)c1cc(cc2c1oc(cc2=O)N1CCOCC1)C(=O)N(C)C |r|
Show InChI InChI=1S/C24H24F3N3O4/c1-13(28-19-11-15(25)10-18(26)22(19)27)16-8-14(24(32)29(2)3)9-17-20(31)12-21(34-23(16)17)30-4-6-33-7-5-30/h8-13,28H,4-7H2,1-3H3/t13-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 6n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PI3Kbeta in PTEN-null human MDA-MB-468 cells assessed as inhibition of Akt phosphorylation after 2 hrs


J Med Chem 58: 943-62 (2015)


Article DOI: 10.1021/jm501629p
BindingDB Entry DOI: 10.7270/Q2VT1TS8
More data for this
Ligand-Target Pair