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SMILES: CO\C=C\C(=O)c1cc2C=Nc3c(N)cc(NC(=O)C(C)C)c(n1)c23

InChI Key: InChIKey=OKZVXALNOKYCRL-SNAWJCMRSA-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 14 hits for monomerid = 50468033   
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


(Homo sapiens (Human))
BDBM50468033
PNG
(CHEMBL4293970)
Show SMILES CO\C=C\C(=O)c1cc2C=Nc3c(N)cc(NC(=O)C(C)C)c(n1)c23 |c:9|
Show InChI InChI=1S/C18H18N4O3/c1-9(2)18(24)22-13-7-11(19)16-15-10(8-20-16)6-12(21-17(13)15)14(23)4-5-25-3/h4-9H,19H2,1-3H3,(H,22,24)/b5-4+
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n/an/an/a 4.90n/an/an/an/an/a



University of California San Diego

Curated by ChEMBL


Assay Description
Binding affinity to human PI3Kdelta after 1 hr by KINOMEscan assay


J Med Chem 61: 10463-10472 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00975
BindingDB Entry DOI: 10.7270/Q24F1TD1
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50468033
PNG
(CHEMBL4293970)
Show SMILES CO\C=C\C(=O)c1cc2C=Nc3c(N)cc(NC(=O)C(C)C)c(n1)c23 |c:9|
Show InChI InChI=1S/C18H18N4O3/c1-9(2)18(24)22-13-7-11(19)16-15-10(8-20-16)6-12(21-17(13)15)14(23)4-5-25-3/h4-9H,19H2,1-3H3,(H,22,24)/b5-4+
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n/an/an/a 0.880n/an/an/an/an/a



University of California San Diego

Curated by ChEMBL


Assay Description
Binding affinity to human PI3Kalpha after 1 hr by KINOMEscan assay


J Med Chem 61: 10463-10472 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00975
BindingDB Entry DOI: 10.7270/Q24F1TD1
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50468033
PNG
(CHEMBL4293970)
Show SMILES CO\C=C\C(=O)c1cc2C=Nc3c(N)cc(NC(=O)C(C)C)c(n1)c23 |c:9|
Show InChI InChI=1S/C18H18N4O3/c1-9(2)18(24)22-13-7-11(19)16-15-10(8-20-16)6-12(21-17(13)15)14(23)4-5-25-3/h4-9H,19H2,1-3H3,(H,22,24)/b5-4+
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n/an/an/a 18n/an/an/an/an/a



University of California San Diego

Curated by ChEMBL


Assay Description
Binding affinity to human PI3Kalpha diluted 30 fold and equilibrate for 6 hrs by scan-kinetic platform assay


J Med Chem 61: 10463-10472 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00975
BindingDB Entry DOI: 10.7270/Q24F1TD1
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50468033
PNG
(CHEMBL4293970)
Show SMILES CO\C=C\C(=O)c1cc2C=Nc3c(N)cc(NC(=O)C(C)C)c(n1)c23 |c:9|
Show InChI InChI=1S/C18H18N4O3/c1-9(2)18(24)22-13-7-11(19)16-15-10(8-20-16)6-12(21-17(13)15)14(23)4-5-25-3/h4-9H,19H2,1-3H3,(H,22,24)/b5-4+
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n/an/an/a 80n/an/an/an/an/a



University of California San Diego

Curated by ChEMBL


Assay Description
Binding affinity to human PI3Kgamma diluted 30 fold and equilibrate for 6 hrs by scan-kinetic platform assay


J Med Chem 61: 10463-10472 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00975
BindingDB Entry DOI: 10.7270/Q24F1TD1
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50468033
PNG
(CHEMBL4293970)
Show SMILES CO\C=C\C(=O)c1cc2C=Nc3c(N)cc(NC(=O)C(C)C)c(n1)c23 |c:9|
Show InChI InChI=1S/C18H18N4O3/c1-9(2)18(24)22-13-7-11(19)16-15-10(8-20-16)6-12(21-17(13)15)14(23)4-5-25-3/h4-9H,19H2,1-3H3,(H,22,24)/b5-4+
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n/an/an/a 4.40n/an/an/an/an/a



University of California San Diego

Curated by ChEMBL


Assay Description
Binding affinity to human PI3Kgamma equilibrate for 1 hr followed by 30 fold dilution and re-equilibrate for 5 hrs by scan-kinetic platform assay


J Med Chem 61: 10463-10472 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00975
BindingDB Entry DOI: 10.7270/Q24F1TD1
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50468033
PNG
(CHEMBL4293970)
Show SMILES CO\C=C\C(=O)c1cc2C=Nc3c(N)cc(NC(=O)C(C)C)c(n1)c23 |c:9|
Show InChI InChI=1S/C18H18N4O3/c1-9(2)18(24)22-13-7-11(19)16-15-10(8-20-16)6-12(21-17(13)15)14(23)4-5-25-3/h4-9H,19H2,1-3H3,(H,22,24)/b5-4+
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n/an/an/a 0.430n/an/an/an/an/a



University of California San Diego

Curated by ChEMBL


Assay Description
Binding affinity to human PI3Kalpha equilibrate for 6 hrs by scan-kinetic platform assay


J Med Chem 61: 10463-10472 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00975
BindingDB Entry DOI: 10.7270/Q24F1TD1
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50468033
PNG
(CHEMBL4293970)
Show SMILES CO\C=C\C(=O)c1cc2C=Nc3c(N)cc(NC(=O)C(C)C)c(n1)c23 |c:9|
Show InChI InChI=1S/C18H18N4O3/c1-9(2)18(24)22-13-7-11(19)16-15-10(8-20-16)6-12(21-17(13)15)14(23)4-5-25-3/h4-9H,19H2,1-3H3,(H,22,24)/b5-4+
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n/an/an/a 2n/an/an/an/an/a



University of California San Diego

Curated by ChEMBL


Assay Description
Binding affinity to human PI3Kgamma equilibrate for 1 hr by scan-kinetic platform assay


J Med Chem 61: 10463-10472 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00975
BindingDB Entry DOI: 10.7270/Q24F1TD1
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50468033
PNG
(CHEMBL4293970)
Show SMILES CO\C=C\C(=O)c1cc2C=Nc3c(N)cc(NC(=O)C(C)C)c(n1)c23 |c:9|
Show InChI InChI=1S/C18H18N4O3/c1-9(2)18(24)22-13-7-11(19)16-15-10(8-20-16)6-12(21-17(13)15)14(23)4-5-25-3/h4-9H,19H2,1-3H3,(H,22,24)/b5-4+
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n/an/an/a 4.60E+3n/an/an/an/an/a



University of California San Diego

Curated by ChEMBL


Assay Description
Binding affinity to human LCK after 1 hr by KINOMEscan assay


J Med Chem 61: 10463-10472 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00975
BindingDB Entry DOI: 10.7270/Q24F1TD1
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50468033
PNG
(CHEMBL4293970)
Show SMILES CO\C=C\C(=O)c1cc2C=Nc3c(N)cc(NC(=O)C(C)C)c(n1)c23 |c:9|
Show InChI InChI=1S/C18H18N4O3/c1-9(2)18(24)22-13-7-11(19)16-15-10(8-20-16)6-12(21-17(13)15)14(23)4-5-25-3/h4-9H,19H2,1-3H3,(H,22,24)/b5-4+
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n/an/an/a 3.5n/an/an/an/an/a



University of California San Diego

Curated by ChEMBL


Assay Description
Binding affinity to human PI3Kgamma after 1 hr by KINOMEscan assay


J Med Chem 61: 10463-10472 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00975
BindingDB Entry DOI: 10.7270/Q24F1TD1
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM50468033
PNG
(CHEMBL4293970)
Show SMILES CO\C=C\C(=O)c1cc2C=Nc3c(N)cc(NC(=O)C(C)C)c(n1)c23 |c:9|
Show InChI InChI=1S/C18H18N4O3/c1-9(2)18(24)22-13-7-11(19)16-15-10(8-20-16)6-12(21-17(13)15)14(23)4-5-25-3/h4-9H,19H2,1-3H3,(H,22,24)/b5-4+
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n/an/an/a 5.70n/an/an/an/an/a



University of California San Diego

Curated by ChEMBL


Assay Description
Binding affinity to human PI3Kbeta after 1 hr by KINOMEscan assay


J Med Chem 61: 10463-10472 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00975
BindingDB Entry DOI: 10.7270/Q24F1TD1
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50468033
PNG
(CHEMBL4293970)
Show SMILES CO\C=C\C(=O)c1cc2C=Nc3c(N)cc(NC(=O)C(C)C)c(n1)c23 |c:9|
Show InChI InChI=1S/C18H18N4O3/c1-9(2)18(24)22-13-7-11(19)16-15-10(8-20-16)6-12(21-17(13)15)14(23)4-5-25-3/h4-9H,19H2,1-3H3,(H,22,24)/b5-4+
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n/an/an/a 0.560n/an/an/an/an/a



University of California San Diego

Curated by ChEMBL


Assay Description
Binding affinity to human PI3Kalpha equilibrate for 1 hr followed by 30 fold dilution and re-equilibrate for 5 hrs by scan-kinetic platform assay


J Med Chem 61: 10463-10472 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00975
BindingDB Entry DOI: 10.7270/Q24F1TD1
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50468033
PNG
(CHEMBL4293970)
Show SMILES CO\C=C\C(=O)c1cc2C=Nc3c(N)cc(NC(=O)C(C)C)c(n1)c23 |c:9|
Show InChI InChI=1S/C18H18N4O3/c1-9(2)18(24)22-13-7-11(19)16-15-10(8-20-16)6-12(21-17(13)15)14(23)4-5-25-3/h4-9H,19H2,1-3H3,(H,22,24)/b5-4+
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n/an/an/a 0.650n/an/an/an/an/a



University of California San Diego

Curated by ChEMBL


Assay Description
Binding affinity to human PI3Kalpha equilibrate for 1 hr by scan-kinetic platform assay


J Med Chem 61: 10463-10472 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00975
BindingDB Entry DOI: 10.7270/Q24F1TD1
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50468033
PNG
(CHEMBL4293970)
Show SMILES CO\C=C\C(=O)c1cc2C=Nc3c(N)cc(NC(=O)C(C)C)c(n1)c23 |c:9|
Show InChI InChI=1S/C18H18N4O3/c1-9(2)18(24)22-13-7-11(19)16-15-10(8-20-16)6-12(21-17(13)15)14(23)4-5-25-3/h4-9H,19H2,1-3H3,(H,22,24)/b5-4+
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n/an/an/a 1.90n/an/an/an/an/a



University of California San Diego

Curated by ChEMBL


Assay Description
Binding affinity to human PI3Kgamma equilibrate for 6 hrs by scan-kinetic platform assay


J Med Chem 61: 10463-10472 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00975
BindingDB Entry DOI: 10.7270/Q24F1TD1
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50468033
PNG
(CHEMBL4293970)
Show SMILES CO\C=C\C(=O)c1cc2C=Nc3c(N)cc(NC(=O)C(C)C)c(n1)c23 |c:9|
Show InChI InChI=1S/C18H18N4O3/c1-9(2)18(24)22-13-7-11(19)16-15-10(8-20-16)6-12(21-17(13)15)14(23)4-5-25-3/h4-9H,19H2,1-3H3,(H,22,24)/b5-4+
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n/an/an/a 10n/an/an/an/an/a



University of California San Diego

Curated by ChEMBL


Assay Description
Binding affinity to human mTOR after 1 hr by KINOMEscan assay


J Med Chem 61: 10463-10472 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00975
BindingDB Entry DOI: 10.7270/Q24F1TD1
More data for this
Ligand-Target Pair