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BDBM50403067 CHEMBL2216876

SMILES: Cc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc23)cc2cccc(C)c2c1=O

InChI Key: InChIKey=XWHQPBKSJATHQB-UHFFFAOYSA-N

Data: 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 2 hits for monomerid = 50403067   
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 delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50403067
PNG
(CHEMBL2216876)
Show SMILES Cc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc23)cc2cccc(C)c2c1=O |(7.35,-15.23,;6.01,-14.47,;4.69,-15.24,;3.34,-14.47,;3.34,-12.93,;4.67,-12.16,;6.01,-12.93,;7.34,-12.16,;7.34,-10.62,;6,-9.85,;6,-8.31,;7.41,-7.69,;7.26,-6.16,;8.4,-5.13,;9.87,-5.61,;11.02,-4.59,;12.48,-5.07,;10.7,-3.08,;9.23,-2.6,;8.91,-1.09,;8.09,-3.63,;5.76,-5.83,;5,-4.5,;5.78,-3.17,;3.45,-4.48,;2.68,-5.82,;3.43,-7.17,;4.97,-7.16,;8.67,-9.84,;10,-10.62,;11.32,-9.85,;12.65,-10.61,;12.66,-12.15,;11.32,-12.92,;11.32,-14.46,;10,-12.15,;8.67,-12.92,;8.67,-14.46,)|
Show InChI InChI=1S/C29H23FN6O2/c1-16-6-3-4-9-23(16)36-21(11-18-8-5-7-17(2)24(18)29(36)38)14-35-28-25(27(31)32-15-33-28)26(34-35)19-10-20(30)13-22(37)12-19/h3-13,15,37H,14H2,1-2H3,(H2,31,32,33)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 500n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta by cell-based proliferation assay


J Med Chem 55: 8559-81 (2012)


Article DOI: 10.1021/jm300847w
BindingDB Entry DOI: 10.7270/Q2SN0B47
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50403067
PNG
(CHEMBL2216876)
Show SMILES Cc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc23)cc2cccc(C)c2c1=O |(7.35,-15.23,;6.01,-14.47,;4.69,-15.24,;3.34,-14.47,;3.34,-12.93,;4.67,-12.16,;6.01,-12.93,;7.34,-12.16,;7.34,-10.62,;6,-9.85,;6,-8.31,;7.41,-7.69,;7.26,-6.16,;8.4,-5.13,;9.87,-5.61,;11.02,-4.59,;12.48,-5.07,;10.7,-3.08,;9.23,-2.6,;8.91,-1.09,;8.09,-3.63,;5.76,-5.83,;5,-4.5,;5.78,-3.17,;3.45,-4.48,;2.68,-5.82,;3.43,-7.17,;4.97,-7.16,;8.67,-9.84,;10,-10.62,;11.32,-9.85,;12.65,-10.61,;12.66,-12.15,;11.32,-12.92,;11.32,-14.46,;10,-12.15,;8.67,-12.92,;8.67,-14.46,)|
Show InChI InChI=1S/C29H23FN6O2/c1-16-6-3-4-9-23(16)36-21(11-18-8-5-7-17(2)24(18)29(36)38)14-35-28-25(27(31)32-15-33-28)26(34-35)19-10-20(30)13-22(37)12-19/h3-13,15,37H,14H2,1-2H3,(H2,31,32,33)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.300n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta


J Med Chem 55: 8559-81 (2012)


Article DOI: 10.1021/jm300847w
BindingDB Entry DOI: 10.7270/Q2SN0B47
More data for this
Ligand-Target Pair