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BDBM50308135 1-(4-{[4-(Dimethylamino)piperidin-1-yl]carbonyl}phenyl)-3-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]urea::CHEMBL592445::PKI-587

SMILES: CN(C)C1CCN(CC1)C(=O)c1ccc(NC(=O)Nc2ccc(cc2)-c2nc(nc(n2)N2CCOCC2)N2CCOCC2)cc1

InChI Key: InChIKey=DWZAEMINVBZMHQ-UHFFFAOYSA-N

Data: 8 IC50  9 Kd

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 17 hits for monomerid = 50308135   
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))
BDBM50308135
PNG
(1-(4-{[4-(Dimethylamino)piperidin-1-yl]carbonyl}ph...)
Show SMILES CN(C)C1CCN(CC1)C(=O)c1ccc(NC(=O)Nc2ccc(cc2)-c2nc(nc(n2)N2CCOCC2)N2CCOCC2)cc1
Show InChI InChI=1S/C32H41N9O4/c1-38(2)27-11-13-39(14-12-27)29(42)24-5-9-26(10-6-24)34-32(43)33-25-7-3-23(4-8-25)28-35-30(40-15-19-44-20-16-40)37-31(36-28)41-17-21-45-22-18-41/h3-10,27H,11-22H2,1-2H3,(H2,33,34,43)
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n/an/a 0.400n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kalpha expressed in SF9 insect cells after 2 hrs by fluorescence polarization assay


Bioorg Med Chem Lett 21: 4773-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.063
BindingDB Entry DOI: 10.7270/Q20C4W4G
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50308135
PNG
(1-(4-{[4-(Dimethylamino)piperidin-1-yl]carbonyl}ph...)
Show SMILES CN(C)C1CCN(CC1)C(=O)c1ccc(NC(=O)Nc2ccc(cc2)-c2nc(nc(n2)N2CCOCC2)N2CCOCC2)cc1
Show InChI InChI=1S/C32H41N9O4/c1-38(2)27-11-13-39(14-12-27)29(42)24-5-9-26(10-6-24)34-32(43)33-25-7-3-23(4-8-25)28-35-30(40-15-19-44-20-16-40)37-31(36-28)41-17-21-45-22-18-41/h3-10,27H,11-22H2,1-2H3,(H2,33,34,43)
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n/an/an/a 1n/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Binding affinity to human PI3Kalpha (R108 to N1068 residues) expressed in mammalian expression system by Kinomescan assay


J Med Chem 60: 7524-7538 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00930
BindingDB Entry DOI: 10.7270/Q2WM1GKP
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50308135
PNG
(1-(4-{[4-(Dimethylamino)piperidin-1-yl]carbonyl}ph...)
Show SMILES CN(C)C1CCN(CC1)C(=O)c1ccc(NC(=O)Nc2ccc(cc2)-c2nc(nc(n2)N2CCOCC2)N2CCOCC2)cc1
Show InChI InChI=1S/C32H41N9O4/c1-38(2)27-11-13-39(14-12-27)29(42)24-5-9-26(10-6-24)34-32(43)33-25-7-3-23(4-8-25)28-35-30(40-15-19-44-20-16-40)37-31(36-28)41-17-21-45-22-18-41/h3-10,27H,11-22H2,1-2H3,(H2,33,34,43)
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n/an/a 0.400n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of mTOR


Bioorg Med Chem Lett 21: 4773-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.063
BindingDB Entry DOI: 10.7270/Q20C4W4G
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM50308135
PNG
(1-(4-{[4-(Dimethylamino)piperidin-1-yl]carbonyl}ph...)
Show SMILES CN(C)C1CCN(CC1)C(=O)c1ccc(NC(=O)Nc2ccc(cc2)-c2nc(nc(n2)N2CCOCC2)N2CCOCC2)cc1
Show InChI InChI=1S/C32H41N9O4/c1-38(2)27-11-13-39(14-12-27)29(42)24-5-9-26(10-6-24)34-32(43)33-25-7-3-23(4-8-25)28-35-30(40-15-19-44-20-16-40)37-31(36-28)41-17-21-45-22-18-41/h3-10,27H,11-22H2,1-2H3,(H2,33,34,43)
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n/an/a 6n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of PI3Kbeta


J Med Chem 53: 2636-45 (2010)


Article DOI: 10.1021/jm901830p
BindingDB Entry DOI: 10.7270/Q2862HDH
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50308135
PNG
(1-(4-{[4-(Dimethylamino)piperidin-1-yl]carbonyl}ph...)
Show SMILES CN(C)C1CCN(CC1)C(=O)c1ccc(NC(=O)Nc2ccc(cc2)-c2nc(nc(n2)N2CCOCC2)N2CCOCC2)cc1
Show InChI InChI=1S/C32H41N9O4/c1-38(2)27-11-13-39(14-12-27)29(42)24-5-9-26(10-6-24)34-32(43)33-25-7-3-23(4-8-25)28-35-30(40-15-19-44-20-16-40)37-31(36-28)41-17-21-45-22-18-41/h3-10,27H,11-22H2,1-2H3,(H2,33,34,43)
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n/an/a 6n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta


J Med Chem 53: 2636-45 (2010)


Article DOI: 10.1021/jm901830p
BindingDB Entry DOI: 10.7270/Q2862HDH
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50308135
PNG
(1-(4-{[4-(Dimethylamino)piperidin-1-yl]carbonyl}ph...)
Show SMILES CN(C)C1CCN(CC1)C(=O)c1ccc(NC(=O)Nc2ccc(cc2)-c2nc(nc(n2)N2CCOCC2)N2CCOCC2)cc1
Show InChI InChI=1S/C32H41N9O4/c1-38(2)27-11-13-39(14-12-27)29(42)24-5-9-26(10-6-24)34-32(43)33-25-7-3-23(4-8-25)28-35-30(40-15-19-44-20-16-40)37-31(36-28)41-17-21-45-22-18-41/h3-10,27H,11-22H2,1-2H3,(H2,33,34,43)
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n/an/a 1.60n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of mTOR


J Med Chem 53: 2636-45 (2010)


Article DOI: 10.1021/jm901830p
BindingDB Entry DOI: 10.7270/Q2862HDH
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50308135
PNG
(1-(4-{[4-(Dimethylamino)piperidin-1-yl]carbonyl}ph...)
Show SMILES CN(C)C1CCN(CC1)C(=O)c1ccc(NC(=O)Nc2ccc(cc2)-c2nc(nc(n2)N2CCOCC2)N2CCOCC2)cc1
Show InChI InChI=1S/C32H41N9O4/c1-38(2)27-11-13-39(14-12-27)29(42)24-5-9-26(10-6-24)34-32(43)33-25-7-3-23(4-8-25)28-35-30(40-15-19-44-20-16-40)37-31(36-28)41-17-21-45-22-18-41/h3-10,27H,11-22H2,1-2H3,(H2,33,34,43)
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n/an/a 0.400n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha


J Med Chem 53: 2636-45 (2010)


Article DOI: 10.1021/jm901830p
BindingDB Entry DOI: 10.7270/Q2862HDH
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50308135
PNG
(1-(4-{[4-(Dimethylamino)piperidin-1-yl]carbonyl}ph...)
Show SMILES CN(C)C1CCN(CC1)C(=O)c1ccc(NC(=O)Nc2ccc(cc2)-c2nc(nc(n2)N2CCOCC2)N2CCOCC2)cc1
Show InChI InChI=1S/C32H41N9O4/c1-38(2)27-11-13-39(14-12-27)29(42)24-5-9-26(10-6-24)34-32(43)33-25-7-3-23(4-8-25)28-35-30(40-15-19-44-20-16-40)37-31(36-28)41-17-21-45-22-18-41/h3-10,27H,11-22H2,1-2H3,(H2,33,34,43)
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n/an/a 5.40n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma


J Med Chem 53: 2636-45 (2010)


Article DOI: 10.1021/jm901830p
BindingDB Entry DOI: 10.7270/Q2862HDH
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50308135
PNG
(1-(4-{[4-(Dimethylamino)piperidin-1-yl]carbonyl}ph...)
Show SMILES CN(C)C1CCN(CC1)C(=O)c1ccc(NC(=O)Nc2ccc(cc2)-c2nc(nc(n2)N2CCOCC2)N2CCOCC2)cc1
Show InChI InChI=1S/C32H41N9O4/c1-38(2)27-11-13-39(14-12-27)29(42)24-5-9-26(10-6-24)34-32(43)33-25-7-3-23(4-8-25)28-35-30(40-15-19-44-20-16-40)37-31(36-28)41-17-21-45-22-18-41/h3-10,27H,11-22H2,1-2H3,(H2,33,34,43)
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n/an/an/a 24n/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Binding affinity to human PI3Kgamma (S144 to A1102 residues) expressed in mammalian expression system by Kinomescan assay


J Med Chem 60: 7524-7538 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00930
BindingDB Entry DOI: 10.7270/Q2WM1GKP
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50308135
PNG
(1-(4-{[4-(Dimethylamino)piperidin-1-yl]carbonyl}ph...)
Show SMILES CN(C)C1CCN(CC1)C(=O)c1ccc(NC(=O)Nc2ccc(cc2)-c2nc(nc(n2)N2CCOCC2)N2CCOCC2)cc1
Show InChI InChI=1S/C32H41N9O4/c1-38(2)27-11-13-39(14-12-27)29(42)24-5-9-26(10-6-24)34-32(43)33-25-7-3-23(4-8-25)28-35-30(40-15-19-44-20-16-40)37-31(36-28)41-17-21-45-22-18-41/h3-10,27H,11-22H2,1-2H3,(H2,33,34,43)
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n/an/an/a 76n/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Binding affinity to human PI3Kdelta (R108 to Q1044 residues) expressed in mammalian expression system by Kinomescan assay


J Med Chem 60: 7524-7538 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00930
BindingDB Entry DOI: 10.7270/Q2WM1GKP
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta


(Homo sapiens (Human))
BDBM50308135
PNG
(1-(4-{[4-(Dimethylamino)piperidin-1-yl]carbonyl}ph...)
Show SMILES CN(C)C1CCN(CC1)C(=O)c1ccc(NC(=O)Nc2ccc(cc2)-c2nc(nc(n2)N2CCOCC2)N2CCOCC2)cc1
Show InChI InChI=1S/C32H41N9O4/c1-38(2)27-11-13-39(14-12-27)29(42)24-5-9-26(10-6-24)34-32(43)33-25-7-3-23(4-8-25)28-35-30(40-15-19-44-20-16-40)37-31(36-28)41-17-21-45-22-18-41/h3-10,27H,11-22H2,1-2H3,(H2,33,34,43)
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n/an/an/a 0.460n/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Binding affinity to human PI3KC2beta (M1 to L1634 residues) expressed in mammalian expression system by Kinomescan assay


J Med Chem 60: 7524-7538 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00930
BindingDB Entry DOI: 10.7270/Q2WM1GKP
More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase catalytic subunit type 3


(Homo sapiens (Human))
BDBM50308135
PNG
(1-(4-{[4-(Dimethylamino)piperidin-1-yl]carbonyl}ph...)
Show SMILES CN(C)C1CCN(CC1)C(=O)c1ccc(NC(=O)Nc2ccc(cc2)-c2nc(nc(n2)N2CCOCC2)N2CCOCC2)cc1
Show InChI InChI=1S/C32H41N9O4/c1-38(2)27-11-13-39(14-12-27)29(42)24-5-9-26(10-6-24)34-32(43)33-25-7-3-23(4-8-25)28-35-30(40-15-19-44-20-16-40)37-31(36-28)41-17-21-45-22-18-41/h3-10,27H,11-22H2,1-2H3,(H2,33,34,43)
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n/an/an/a 5.10E+3n/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Binding affinity to human VPS34 (S282 to H879 residues) expressed in mammalian expression system by Kinomescan assay


J Med Chem 60: 7524-7538 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00930
BindingDB Entry DOI: 10.7270/Q2WM1GKP
More data for this
Ligand-Target Pair
DNA-dependent protein kinase


(Homo sapiens (Human))
BDBM50308135
PNG
(1-(4-{[4-(Dimethylamino)piperidin-1-yl]carbonyl}ph...)
Show SMILES CN(C)C1CCN(CC1)C(=O)c1ccc(NC(=O)Nc2ccc(cc2)-c2nc(nc(n2)N2CCOCC2)N2CCOCC2)cc1
Show InChI InChI=1S/C32H41N9O4/c1-38(2)27-11-13-39(14-12-27)29(42)24-5-9-26(10-6-24)34-32(43)33-25-7-3-23(4-8-25)28-35-30(40-15-19-44-20-16-40)37-31(36-28)41-17-21-45-22-18-41/h3-10,27H,11-22H2,1-2H3,(H2,33,34,43)
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n/an/an/a>3.00E+4n/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Binding affinity to DNAPK (unknown origin) by Kinomescan assay


J Med Chem 60: 7524-7538 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00930
BindingDB Entry DOI: 10.7270/Q2WM1GKP
More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit beta/Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM50308135
PNG
(1-(4-{[4-(Dimethylamino)piperidin-1-yl]carbonyl}ph...)
Show SMILES CN(C)C1CCN(CC1)C(=O)c1ccc(NC(=O)Nc2ccc(cc2)-c2nc(nc(n2)N2CCOCC2)N2CCOCC2)cc1
Show InChI InChI=1S/C32H41N9O4/c1-38(2)27-11-13-39(14-12-27)29(42)24-5-9-26(10-6-24)34-32(43)33-25-7-3-23(4-8-25)28-35-30(40-15-19-44-20-16-40)37-31(36-28)41-17-21-45-22-18-41/h3-10,27H,11-22H2,1-2H3,(H2,33,34,43)
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n/an/an/a 3.5n/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Binding affinity to human PI3Kbeta (P118 to S1070 residues) expressed in mammalian expression system by Kinomescan assay


J Med Chem 60: 7524-7538 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00930
BindingDB Entry DOI: 10.7270/Q2WM1GKP
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50308135
PNG
(1-(4-{[4-(Dimethylamino)piperidin-1-yl]carbonyl}ph...)
Show SMILES CN(C)C1CCN(CC1)C(=O)c1ccc(NC(=O)Nc2ccc(cc2)-c2nc(nc(n2)N2CCOCC2)N2CCOCC2)cc1
Show InChI InChI=1S/C32H41N9O4/c1-38(2)27-11-13-39(14-12-27)29(42)24-5-9-26(10-6-24)34-32(43)33-25-7-3-23(4-8-25)28-35-30(40-15-19-44-20-16-40)37-31(36-28)41-17-21-45-22-18-41/h3-10,27H,11-22H2,1-2H3,(H2,33,34,43)
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n/an/an/a 0.940n/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Binding affinity to human mTOR (L1382 to W2549 residues) expressed in mammalian expression system at 10 uM


J Med Chem 60: 7524-7538 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00930
BindingDB Entry DOI: 10.7270/Q2WM1GKP
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-kinase beta


(Homo sapiens (Human))
BDBM50308135
PNG
(1-(4-{[4-(Dimethylamino)piperidin-1-yl]carbonyl}ph...)
Show SMILES CN(C)C1CCN(CC1)C(=O)c1ccc(NC(=O)Nc2ccc(cc2)-c2nc(nc(n2)N2CCOCC2)N2CCOCC2)cc1
Show InChI InChI=1S/C32H41N9O4/c1-38(2)27-11-13-39(14-12-27)29(42)24-5-9-26(10-6-24)34-32(43)33-25-7-3-23(4-8-25)28-35-30(40-15-19-44-20-16-40)37-31(36-28)41-17-21-45-22-18-41/h3-10,27H,11-22H2,1-2H3,(H2,33,34,43)
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n/an/an/a>3.00E+4n/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Binding affinity to human PI4KCbeta (M1 to M828 residues) expressed in mammalian expression system by Kinomescan assay


J Med Chem 60: 7524-7538 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00930
BindingDB Entry DOI: 10.7270/Q2WM1GKP
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50308135
PNG
(1-(4-{[4-(Dimethylamino)piperidin-1-yl]carbonyl}ph...)
Show SMILES CN(C)C1CCN(CC1)C(=O)c1ccc(NC(=O)Nc2ccc(cc2)-c2nc(nc(n2)N2CCOCC2)N2CCOCC2)cc1
Show InChI InChI=1S/C32H41N9O4/c1-38(2)27-11-13-39(14-12-27)29(42)24-5-9-26(10-6-24)34-32(43)33-25-7-3-23(4-8-25)28-35-30(40-15-19-44-20-16-40)37-31(36-28)41-17-21-45-22-18-41/h3-10,27H,11-22H2,1-2H3,(H2,33,34,43)
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n/an/a 11n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kgamma expressed in SF9 insect cells after 2 hrs by fluorescence polarization assay


Bioorg Med Chem Lett 21: 4773-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.063
BindingDB Entry DOI: 10.7270/Q20C4W4G
More data for this
Ligand-Target Pair