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BDBM50351952 CHEMBL1822057

SMILES: CC(=O)Nc1cn2cc(ccc2n1)-c1cnc(Cl)c(NS(=O)(=O)c2ccc(F)cc2)c1

InChI Key: InChIKey=XNIJHVMYDIVRJQ-UHFFFAOYSA-N

Data: 1 KI  2 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 3 hits for monomerid = 50351952   
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))
BDBM50351952
PNG
(CHEMBL1822057)
Show SMILES CC(=O)Nc1cn2cc(ccc2n1)-c1cnc(Cl)c(NS(=O)(=O)c2ccc(F)cc2)c1
Show InChI InChI=1S/C20H15ClFN5O3S/c1-12(28)24-18-11-27-10-13(2-7-19(27)25-18)14-8-17(20(21)23-9-14)26-31(29,30)16-5-3-15(22)4-6-16/h2-11,26H,1H3,(H,24,28)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

Article
PubMed
1.20n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kalpha using PI(4,5)P2 as substrate after 20 mins by alphascreen assay in presence of 20 uM ATP


J Med Chem 54: 5174-84 (2011)


Article DOI: 10.1021/jm2004442
BindingDB Entry DOI: 10.7270/Q2V12567
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM50351952
PNG
(CHEMBL1822057)
Show SMILES CC(=O)Nc1cn2cc(ccc2n1)-c1cnc(Cl)c(NS(=O)(=O)c2ccc(F)cc2)c1
Show InChI InChI=1S/C20H15ClFN5O3S/c1-12(28)24-18-11-27-10-13(2-7-19(27)25-18)14-8-17(20(21)23-9-14)26-31(29,30)16-5-3-15(22)4-6-16/h2-11,26H,1H3,(H,24,28)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 118n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3K-mediated Akt phosphorylation at Ser 473 in human U87MG cells after 2 hrs by alphascreen assay


J Med Chem 54: 5174-84 (2011)


Article DOI: 10.1021/jm2004442
BindingDB Entry DOI: 10.7270/Q2V12567
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50351952
PNG
(CHEMBL1822057)
Show SMILES CC(=O)Nc1cn2cc(ccc2n1)-c1cnc(Cl)c(NS(=O)(=O)c2ccc(F)cc2)c1
Show InChI InChI=1S/C20H15ClFN5O3S/c1-12(28)24-18-11-27-10-13(2-7-19(27)25-18)14-8-17(20(21)23-9-14)26-31(29,30)16-5-3-15(22)4-6-16/h2-11,26H,1H3,(H,24,28)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

Article
PubMed
n/an/a 6.60n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal GST-tagged mTOR-mediated 4E-BP1 phosphorylation after 60 mins by TR-FRET assay


J Med Chem 54: 5174-84 (2011)


Article DOI: 10.1021/jm2004442
BindingDB Entry DOI: 10.7270/Q2V12567
More data for this
Ligand-Target Pair