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BDBM50394908 CHEMBL2165666

SMILES: CN(C)C1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2c(F)ccc3[nH]ccc23)CC1

InChI Key: InChIKey=RTUFGGWXEZHNNA-UHFFFAOYSA-N

Data: 3 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 = 50394908   
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))
BDBM50394908
PNG
(CHEMBL2165666)
Show SMILES CN(C)C1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2c(F)ccc3[nH]ccc23)CC1
Show InChI InChI=1S/C26H31FN6OS/c1-31(2)17-6-9-32(10-7-17)16-18-15-22-24(35-18)26(33-11-13-34-14-12-33)30-25(29-22)23-19-5-8-28-21(19)4-3-20(23)27/h3-5,8,15,17,28H,6-7,9-14,16H2,1-2H3
PDB
MMDB

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UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.80n/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
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50394908
PNG
(CHEMBL2165666)
Show SMILES CN(C)C1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2c(F)ccc3[nH]ccc23)CC1
Show InChI InChI=1S/C26H31FN6OS/c1-31(2)17-6-9-32(10-7-17)16-18-15-22-24(35-18)26(33-11-13-34-14-12-33)30-25(29-22)23-19-5-8-28-21(19)4-3-20(23)27/h3-5,8,15,17,28H,6-7,9-14,16H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 9.10E+3n/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))
BDBM50394908
PNG
(CHEMBL2165666)
Show SMILES CN(C)C1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2c(F)ccc3[nH]ccc23)CC1
Show InChI InChI=1S/C26H31FN6OS/c1-31(2)17-6-9-32(10-7-17)16-18-15-22-24(35-18)26(33-11-13-34-14-12-33)30-25(29-22)23-19-5-8-28-21(19)4-3-20(23)27/h3-5,8,15,17,28H,6-7,9-14,16H2,1-2H3
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 29n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kdelta-mediated AKT phosphorylation at S473 in Ri-1 cells after 30 mins by electrochemiluminescence assay in presence of human...


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