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BDBM50394916 CHEMBL2165506

SMILES: CC(C)(N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cc(F)cc3[nH]ccc23)CC1)C(N)=O

InChI Key: InChIKey=OLVSLQHNMMFQPB-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 = 50394916   
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
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50394916
PNG
(CHEMBL2165506)
Show SMILES CC(C)(N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cc(F)cc3[nH]ccc23)CC1)C(N)=O
Show InChI InChI=1S/C27H32FN7O2S/c1-27(2,26(29)36)35-7-5-33(6-8-35)16-18-15-22-23(38-18)25(34-9-11-37-12-10-34)32-24(31-22)20-13-17(28)14-21-19(20)3-4-30-21/h3-4,13-15,30H,5-12,16H2,1-2H3,(H2,29,36)
PDB
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 510n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Time dependent inhibition of CYP3A4 in human liver microsomes preincubated for 30 mins


J Med Chem 55: 5887-900 (2012)


Article DOI: 10.1021/jm3003747
BindingDB Entry DOI: 10.7270/Q2V125XN
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50394916
PNG
(CHEMBL2165506)
Show SMILES CC(C)(N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cc(F)cc3[nH]ccc23)CC1)C(N)=O
Show InChI InChI=1S/C27H32FN7O2S/c1-27(2,26(29)36)35-7-5-33(6-8-35)16-18-15-22-23(38-18)25(34-9-11-37-12-10-34)32-24(31-22)20-13-17(28)14-21-19(20)3-4-30-21/h3-4,13-15,30H,5-12,16H2,1-2H3,(H2,29,36)
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 0.480n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay


J Med Chem 55: 5887-900 (2012)


Article DOI: 10.1021/jm3003747
BindingDB Entry DOI: 10.7270/Q2V125XN
More data for this
Ligand-Target Pair