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BDBM50091696 CHEMBL3582351

SMILES: COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(=O)NCCC(C)C

InChI Key: InChIKey=QMIQVDXYVLMLBH-UHFFFAOYSA-N

Data: 5 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 5 hits for monomerid = 50091696   
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))
BDBM50091696
PNG
(CHEMBL3582351)
Show SMILES COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(=O)NCCC(C)C
Show InChI InChI=1S/C28H32N6O4S2/c1-18(2)11-12-29-27(35)23-14-20(13-22(15-23)21-5-10-26(38-4)31-17-21)16-30-24-6-8-25(9-7-24)40(36,37)34-28-33-32-19(3)39-28/h5-10,13-15,17-18,30H,11-12,16H2,1-4H3,(H,29,35)(H,33,34)
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n/an/a 4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50091696
PNG
(CHEMBL3582351)
Show SMILES COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(=O)NCCC(C)C
Show InChI InChI=1S/C28H32N6O4S2/c1-18(2)11-12-29-27(35)23-14-20(13-22(15-23)21-5-10-26(38-4)31-17-21)16-30-24-6-8-25(9-7-24)40(36,37)34-28-33-32-19(3)39-28/h5-10,13-15,17-18,30H,11-12,16H2,1-4H3,(H,29,35)(H,33,34)
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n/an/a 11n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha H1047R mutant (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM50091696
PNG
(CHEMBL3582351)
Show SMILES COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(=O)NCCC(C)C
Show InChI InChI=1S/C28H32N6O4S2/c1-18(2)11-12-29-27(35)23-14-20(13-22(15-23)21-5-10-26(38-4)31-17-21)16-30-24-6-8-25(9-7-24)40(36,37)34-28-33-32-19(3)39-28/h5-10,13-15,17-18,30H,11-12,16H2,1-4H3,(H,29,35)(H,33,34)
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n/an/a 398n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PI3Kbeta (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50091696
PNG
(CHEMBL3582351)
Show SMILES COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(=O)NCCC(C)C
Show InChI InChI=1S/C28H32N6O4S2/c1-18(2)11-12-29-27(35)23-14-20(13-22(15-23)21-5-10-26(38-4)31-17-21)16-30-24-6-8-25(9-7-24)40(36,37)34-28-33-32-19(3)39-28/h5-10,13-15,17-18,30H,11-12,16H2,1-4H3,(H,29,35)(H,33,34)
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n/an/a 9.60n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of wild type his-tagged PI3Kalpha (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50091696
PNG
(CHEMBL3582351)
Show SMILES COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(=O)NCCC(C)C
Show InChI InChI=1S/C28H32N6O4S2/c1-18(2)11-12-29-27(35)23-14-20(13-22(15-23)21-5-10-26(38-4)31-17-21)16-30-24-6-8-25(9-7-24)40(36,37)34-28-33-32-19(3)39-28/h5-10,13-15,17-18,30H,11-12,16H2,1-4H3,(H,29,35)(H,33,34)
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PC sid
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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin)


ACS Med Chem Lett 6: 531-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00025
BindingDB Entry DOI: 10.7270/Q2BP04JF
More data for this
Ligand-Target Pair