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SMILES: CN(C)[C@@H]1C[C@H](N(C1)C(=O)Nc1nc2CCc3cnc(nc3-c2s1)C(C)(C)C)C(N)=O

InChI Key: InChIKey=DJRQRNRKULPYAV-OCCSQVGLSA-N

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 7 hits for monomerid = 50112826   
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 alpha isoform


(Homo sapiens (Human))		BDBM50112826
PNG
(CHEMBL3609529)
Show SMILES CN(C)[C@@H]1C[C@H](N(C1)C(=O)Nc1nc2CCc3cnc(nc3-c2s1)C(C)(C)C)C(N)=O |r|
Show InChI InChI=1S/C21H29N7O2S/c1-21(2,3)18-23-9-11-6-7-13-16(15(11)25-18)31-19(24-13)26-20(30)28-10-12(27(4)5)8-14(28)17(22)29/h9,12,14H,6-8,10H2,1-5H3,(H2,22,29)(H,24,26,30)/t12-,14+/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) using phosphatidylinositol as substrate preincubated for 15 mins followed by ATP addition measured after 1 h...

Bioorg Med Chem Lett 25: 3575-81 (2015)


BindingDB Entry DOI: 10.7270/Q2DF6SZ5
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))		BDBM50112826
PNG
(CHEMBL3609529)
Show SMILES CN(C)[C@@H]1C[C@H](N(C1)C(=O)Nc1nc2CCc3cnc(nc3-c2s1)C(C)(C)C)C(N)=O |r|
Show InChI InChI=1S/C21H29N7O2S/c1-21(2,3)18-23-9-11-6-7-13-16(15(11)25-18)31-19(24-13)26-20(30)28-10-12(27(4)5)8-14(28)17(22)29/h9,12,14H,6-8,10H2,1-5H3,(H2,22,29)(H,24,26,30)/t12-,14+/m1/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of PI3Kbeta (unknown origin) using phosphatidylinositol as substrate preincubated for 15 mins followed by ATP addition measured after 1 hr...

Bioorg Med Chem Lett 25: 3575-81 (2015)


BindingDB Entry DOI: 10.7270/Q2DF6SZ5
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))		BDBM50112826
PNG
(CHEMBL3609529)
Show SMILES CN(C)[C@@H]1C[C@H](N(C1)C(=O)Nc1nc2CCc3cnc(nc3-c2s1)C(C)(C)C)C(N)=O |r|
Show InChI InChI=1S/C21H29N7O2S/c1-21(2,3)18-23-9-11-6-7-13-16(15(11)25-18)31-19(24-13)26-20(30)28-10-12(27(4)5)8-14(28)17(22)29/h9,12,14H,6-8,10H2,1-5H3,(H2,22,29)(H,24,26,30)/t12-,14+/m1/s1
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n/an/a 230n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin) using PI or PIP2:PS as substrate by TR-FRET assay

Bioorg Med Chem Lett 25: 3575-81 (2015)


BindingDB Entry DOI: 10.7270/Q2DF6SZ5
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))		BDBM50112826
PNG
(CHEMBL3609529)
Show SMILES CN(C)[C@@H]1C[C@H](N(C1)C(=O)Nc1nc2CCc3cnc(nc3-c2s1)C(C)(C)C)C(N)=O |r|
Show InChI InChI=1S/C21H29N7O2S/c1-21(2,3)18-23-9-11-6-7-13-16(15(11)25-18)31-19(24-13)26-20(30)28-10-12(27(4)5)8-14(28)17(22)29/h9,12,14H,6-8,10H2,1-5H3,(H2,22,29)(H,24,26,30)/t12-,14+/m1/s1
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n/an/a 4.40E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of N-terminal myristoylated human PI3Kgamma expressed in Rat1 cells assessed as inhibition of Akt phosphorylatuion at Ser473 by ELISA

Bioorg Med Chem Lett 25: 3575-81 (2015)


BindingDB Entry DOI: 10.7270/Q2DF6SZ5
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM50112826
PNG
(CHEMBL3609529)
Show SMILES CN(C)[C@@H]1C[C@H](N(C1)C(=O)Nc1nc2CCc3cnc(nc3-c2s1)C(C)(C)C)C(N)=O |r|
Show InChI InChI=1S/C21H29N7O2S/c1-21(2,3)18-23-9-11-6-7-13-16(15(11)25-18)31-19(24-13)26-20(30)28-10-12(27(4)5)8-14(28)17(22)29/h9,12,14H,6-8,10H2,1-5H3,(H2,22,29)(H,24,26,30)/t12-,14+/m1/s1
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n/an/a 260n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of N-terminal myristoylated human PI3Kalpha expressed in Rat1 cells assessed as inhibition of Akt phosphorylatuion at Ser473 by ELISA

Bioorg Med Chem Lett 25: 3575-81 (2015)


BindingDB Entry DOI: 10.7270/Q2DF6SZ5
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))		BDBM50112826
PNG
(CHEMBL3609529)
Show SMILES CN(C)[C@@H]1C[C@H](N(C1)C(=O)Nc1nc2CCc3cnc(nc3-c2s1)C(C)(C)C)C(N)=O |r|
Show InChI InChI=1S/C21H29N7O2S/c1-21(2,3)18-23-9-11-6-7-13-16(15(11)25-18)31-19(24-13)26-20(30)28-10-12(27(4)5)8-14(28)17(22)29/h9,12,14H,6-8,10H2,1-5H3,(H2,22,29)(H,24,26,30)/t12-,14+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of N-terminal myristoylated human PI3Kbeta expressed in Rat1 cells assessed as inhibition of Akt phosphorylatuion at Ser473 by ELISA

Bioorg Med Chem Lett 25: 3575-81 (2015)


BindingDB Entry DOI: 10.7270/Q2DF6SZ5
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))		BDBM50112826
PNG
(CHEMBL3609529)
Show SMILES CN(C)[C@@H]1C[C@H](N(C1)C(=O)Nc1nc2CCc3cnc(nc3-c2s1)C(C)(C)C)C(N)=O |r|
Show InChI InChI=1S/C21H29N7O2S/c1-21(2,3)18-23-9-11-6-7-13-16(15(11)25-18)31-19(24-13)26-20(30)28-10-12(27(4)5)8-14(28)17(22)29/h9,12,14H,6-8,10H2,1-5H3,(H2,22,29)(H,24,26,30)/t12-,14+/m1/s1
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n/an/a 400n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) using PI or PIP2:PS as substrate by TR-FRET assay

Bioorg Med Chem Lett 25: 3575-81 (2015)


BindingDB Entry DOI: 10.7270/Q2DF6SZ5
More data for this
Ligand-Target Pair