BindingDB logo
myBDB logout

BDBM50512880 CHEMBL4468379

SMILES: C[C@H](Nc1ncnc2[nH]cnc12)C1=Nc2cccc(Cl)c2S(=O)(=O)N1c1ccccc1

InChI Key: InChIKey=XIKOUZAURDUGPE-LBPRGKRZSA-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 = 50512880   
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
p110α/p85α


(Homo sapiens (Human))
BDBM50512880
PNG
(CHEMBL4468379)
Show SMILES C[C@H](Nc1ncnc2[nH]cnc12)C1=Nc2cccc(Cl)c2S(=O)(=O)N1c1ccccc1 |r,t:14|
Show InChI InChI=1S/C20H16ClN7O2S/c1-12(26-19-16-18(23-10-22-16)24-11-25-19)20-27-15-9-5-8-14(21)17(15)31(29,30)28(20)13-6-3-2-4-7-13/h2-12H,1H3,(H2,22,23,24,25,26)/t12-/m0/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.64E+3n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of His-tagged recombinant human full length PI3K p110alpha/p85alpha expressed in baculovirus expression system using lipid substrate incub...


Eur J Med Chem 170: 112-125 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.005
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50512880
PNG
(CHEMBL4468379)
Show SMILES C[C@H](Nc1ncnc2[nH]cnc12)C1=Nc2cccc(Cl)c2S(=O)(=O)N1c1ccccc1 |r,t:14|
Show InChI InChI=1S/C20H16ClN7O2S/c1-12(26-19-16-18(23-10-22-16)24-11-25-19)20-27-15-9-5-8-14(21)17(15)31(29,30)28(20)13-6-3-2-4-7-13/h2-12H,1H3,(H2,22,23,24,25,26)/t12-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 156n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of His-tagged recombinant human full length PI3K p110gamma expressed in baculovirus expression system using lipid substrate incubated for ...


Eur J Med Chem 170: 112-125 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.005
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50512880
PNG
(CHEMBL4468379)
Show SMILES C[C@H](Nc1ncnc2[nH]cnc12)C1=Nc2cccc(Cl)c2S(=O)(=O)N1c1ccccc1 |r,t:14|
Show InChI InChI=1S/C20H16ClN7O2S/c1-12(26-19-16-18(23-10-22-16)24-11-25-19)20-27-15-9-5-8-14(21)17(15)31(29,30)28(20)13-6-3-2-4-7-13/h2-12H,1H3,(H2,22,23,24,25,26)/t12-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 34n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma in human SUDHL6 cells


J Med Chem 62: 4783-4814 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01298
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM50512880
PNG
(CHEMBL4468379)
Show SMILES C[C@H](Nc1ncnc2[nH]cnc12)C1=Nc2cccc(Cl)c2S(=O)(=O)N1c1ccccc1 |r,t:14|
Show InChI InChI=1S/C20H16ClN7O2S/c1-12(26-19-16-18(23-10-22-16)24-11-25-19)20-27-15-9-5-8-14(21)17(15)31(29,30)28(20)13-6-3-2-4-7-13/h2-12H,1H3,(H2,22,23,24,25,26)/t12-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 766n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged recombinant full length human N-terminal PI3Kbeta expressed in baculovirus infected Sf21 cells using lipid substrate incuba...


Eur J Med Chem 170: 112-125 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.005
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50512880
PNG
(CHEMBL4468379)
Show SMILES C[C@H](Nc1ncnc2[nH]cnc12)C1=Nc2cccc(Cl)c2S(=O)(=O)N1c1ccccc1 |r,t:14|
Show InChI InChI=1S/C20H16ClN7O2S/c1-12(26-19-16-18(23-10-22-16)24-11-25-19)20-27-15-9-5-8-14(21)17(15)31(29,30)28(20)13-6-3-2-4-7-13/h2-12H,1H3,(H2,22,23,24,25,26)/t12-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a<0.100n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta in human SUDHL6 cells


J Med Chem 62: 4783-4814 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01298
More data for this
Ligand-Target Pair
Phosphoinositide 3-Kinase (PI3K), delta


(Homo sapiens (Human))
BDBM50512880
PNG
(CHEMBL4468379)
Show SMILES C[C@H](Nc1ncnc2[nH]cnc12)C1=Nc2cccc(Cl)c2S(=O)(=O)N1c1ccccc1 |r,t:14|
Show InChI InChI=1S/C20H16ClN7O2S/c1-12(26-19-16-18(23-10-22-16)24-11-25-19)20-27-15-9-5-8-14(21)17(15)31(29,30)28(20)13-6-3-2-4-7-13/h2-12H,1H3,(H2,22,23,24,25,26)/t12-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4.60n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of His-tagged recombinant human PI3K p110delta/p85alpha using lipid substrate incubated for 2 hrs by ADP-Glo assay


Eur J Med Chem 170: 112-125 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.005
More data for this
Ligand-Target Pair