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BDBM50112821 CHEMBL3609524

SMILES: [H][C@@]12C[C@@]1(N(CC2)C(=O)Nc1nc2CCc3cnc(nc3-c2s1)C(C)(C)C)C(N)=O

InChI Key: InChIKey=OZLWXEHBSMJCEG-NBHFDOAFNA-N

Data: 7 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 7 hits for monomerid = 50112821   
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))
BDBM50112821
PNG
(CHEMBL3609524)
Show SMILES CC(C)(C)c1ncc2CCc3nc(NC(=O)N4CC[C@@H]5C[C@]45C(N)=O)sc3-c2n1
Show InChI InChI=1/C20H24N6O2S/c1-19(2,3)16-22-9-10-4-5-12-14(13(10)24-16)29-17(23-12)25-18(28)26-7-6-11-8-20(11,26)15(21)27/h9,11H,4-8H2,1-3H3,(H2,21,27)(H,23,25,28)/t11-,20+/s2
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n/an/a 6n/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)


Article DOI: 10.1016/j.bmcl.2015.06.067
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))
BDBM50112821
PNG
(CHEMBL3609524)
Show SMILES CC(C)(C)c1ncc2CCc3nc(NC(=O)N4CC[C@@H]5C[C@]45C(N)=O)sc3-c2n1
Show InChI InChI=1/C20H24N6O2S/c1-19(2,3)16-22-9-10-4-5-12-14(13(10)24-16)29-17(23-12)25-18(28)26-7-6-11-8-20(11,26)15(21)27/h9,11H,4-8H2,1-3H3,(H2,21,27)(H,23,25,28)/t11-,20+/s2
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n/an/a 290n/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)


Article DOI: 10.1016/j.bmcl.2015.06.067
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))
BDBM50112821
PNG
(CHEMBL3609524)
Show SMILES CC(C)(C)c1ncc2CCc3nc(NC(=O)N4CC[C@@H]5C[C@]45C(N)=O)sc3-c2n1
Show InChI InChI=1/C20H24N6O2S/c1-19(2,3)16-22-9-10-4-5-12-14(13(10)24-16)29-17(23-12)25-18(28)26-7-6-11-8-20(11,26)15(21)27/h9,11H,4-8H2,1-3H3,(H2,21,27)(H,23,25,28)/t11-,20+/s2
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Article
PubMed
n/an/a 180n/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)


Article DOI: 10.1016/j.bmcl.2015.06.067
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))
BDBM50112821
PNG
(CHEMBL3609524)
Show SMILES CC(C)(C)c1ncc2CCc3nc(NC(=O)N4CC[C@@H]5C[C@]45C(N)=O)sc3-c2n1
Show InChI InChI=1/C20H24N6O2S/c1-19(2,3)16-22-9-10-4-5-12-14(13(10)24-16)29-17(23-12)25-18(28)26-7-6-11-8-20(11,26)15(21)27/h9,11H,4-8H2,1-3H3,(H2,21,27)(H,23,25,28)/t11-,20+/s2
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Article
PubMed
n/an/a 910n/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)


Article DOI: 10.1016/j.bmcl.2015.06.067
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))
BDBM50112821
PNG
(CHEMBL3609524)
Show SMILES CC(C)(C)c1ncc2CCc3nc(NC(=O)N4CC[C@@H]5C[C@]45C(N)=O)sc3-c2n1
Show InChI InChI=1/C20H24N6O2S/c1-19(2,3)16-22-9-10-4-5-12-14(13(10)24-16)29-17(23-12)25-18(28)26-7-6-11-8-20(11,26)15(21)27/h9,11H,4-8H2,1-3H3,(H2,21,27)(H,23,25,28)/t11-,20+/s2
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n/an/a 13n/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)


Article DOI: 10.1016/j.bmcl.2015.06.067
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))
BDBM50112821
PNG
(CHEMBL3609524)
Show SMILES CC(C)(C)c1ncc2CCc3nc(NC(=O)N4CC[C@@H]5C[C@]45C(N)=O)sc3-c2n1
Show InChI InChI=1/C20H24N6O2S/c1-19(2,3)16-22-9-10-4-5-12-14(13(10)24-16)29-17(23-12)25-18(28)26-7-6-11-8-20(11,26)15(21)27/h9,11H,4-8H2,1-3H3,(H2,21,27)(H,23,25,28)/t11-,20+/s2
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Article
PubMed
n/an/a 730n/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)


Article DOI: 10.1016/j.bmcl.2015.06.067
BindingDB Entry DOI: 10.7270/Q2DF6SZ5
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50112821
PNG
(CHEMBL3609524)
Show SMILES CC(C)(C)c1ncc2CCc3nc(NC(=O)N4CC[C@@H]5C[C@]45C(N)=O)sc3-c2n1
Show InChI InChI=1/C20H24N6O2S/c1-19(2,3)16-22-9-10-4-5-12-14(13(10)24-16)29-17(23-12)25-18(28)26-7-6-11-8-20(11,26)15(21)27/h9,11H,4-8H2,1-3H3,(H2,21,27)(H,23,25,28)/t11-,20+/s2
PDB
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PC sid
UniChem

Similars

Article
PubMed
n/an/a 110n/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)


Article DOI: 10.1016/j.bmcl.2015.06.067
BindingDB Entry DOI: 10.7270/Q2DF6SZ5
More data for this
Ligand-Target Pair