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Compile Data Set for Download or QSAR

Found 83 hits Enz. Inhib. hit(s) with all data for entry = 50032395   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50328584
PNG
(1-(4-(4-Propionylpiperazin-1-yl)-3-(trifluoromethy...)
Show SMILES CCC(=O)N1CCN(CC1)c1ccc(cc1C(F)(F)F)-n1c2c(ccc1=O)cnc1ccc(cc21)-c1cnc2ccccc2c1
Show InChI InChI=1S/C35H28F3N5O2/c1-2-32(44)42-15-13-41(14-16-42)31-11-9-26(19-28(31)35(36,37)38)43-33(45)12-8-24-20-40-30-10-7-22(18-27(30)34(24)43)25-17-23-5-3-4-6-29(23)39-21-25/h3-12,17-21H,2,13-16H2,1H3
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n/an/a 0.290n/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human mTOR complex 1 after 30 mins by FRET assay


J Med Chem 53: 7146-55 (2010)


Article DOI: 10.1021/jm101144f
BindingDB Entry DOI: 10.7270/Q2M32W0R
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50328605
PNG
(1-(4-(4-(2-(4-methylpiperazin-1-yl)acetyl)piperazi...)
Show SMILES CN1CCN(CC(=O)N2CCN(CC2)c2ccc(cc2C(F)(F)F)-n2c3c(ccc2=O)cnc2ccc(cc32)-c2cnc3ccccc3c2)CC1
Show InChI InChI=1S/C39H36F3N7O2/c1-45-12-14-46(15-13-45)25-37(51)48-18-16-47(17-19-48)35-10-8-30(22-32(35)39(40,41)42)49-36(50)11-7-28-23-44-34-9-6-26(21-31(34)38(28)49)29-20-27-4-2-3-5-33(27)43-24-29/h2-11,20-24H,12-19,25H2,1H3
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n/an/a 0.570n/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human mTOR complex 1 after 30 mins by FRET assay


J Med Chem 53: 7146-55 (2010)


Article DOI: 10.1021/jm101144f
BindingDB Entry DOI: 10.7270/Q2M32W0R
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR (mTOR)


(Mus musculus (Mouse))
BDBM50328603
PNG
(1-(4-(4-(cyclopropanecarbonyl)piperazin-1-yl)-3-(t...)
Show SMILES FC(F)(F)c1cc(ccc1N1CCN(CC1)C(=O)C1CC1)-n1c2c(ccc1=O)cnc1ccc(cc21)-c1cnc2ccccc2c1
Show InChI InChI=1S/C36H28F3N5O2/c37-36(38,39)29-19-27(9-11-32(29)42-13-15-43(16-14-42)35(46)22-5-6-22)44-33(45)12-8-25-20-41-31-10-7-23(18-28(31)34(25)44)26-17-24-3-1-2-4-30(24)40-21-26/h1-4,7-12,17-22H,5-6,13-16H2
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n/an/a 1n/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of mTOR in p53-deficient MEF assessed as phosphorylation of S6K1 at Thr389 by immunoblotting


J Med Chem 53: 7146-55 (2010)


Article DOI: 10.1021/jm101144f
BindingDB Entry DOI: 10.7270/Q2M32W0R
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50328607
PNG
(1-(4'-(4-methylpiperazine-1-carbonyl)-2-(trifluoro...)
Show SMILES CN1CCN(CC1)C(=O)c1ccc(cc1)-c1ccc(cc1C(F)(F)F)-n1c2c(ccc1=O)cnc1ccc(cc21)-c1cnc2ccccc2c1
Show InChI InChI=1S/C40H30F3N5O2/c1-46-16-18-47(19-17-46)39(50)26-8-6-25(7-9-26)32-13-12-31(22-34(32)40(41,42)43)48-37(49)15-11-29-23-45-36-14-10-27(21-33(36)38(29)48)30-20-28-4-2-3-5-35(28)44-24-30/h2-15,20-24H,16-19H2,1H3
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n/an/a 1.30n/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human mTOR complex 1 after 30 mins by FRET assay


J Med Chem 53: 7146-55 (2010)


Article DOI: 10.1021/jm101144f
BindingDB Entry DOI: 10.7270/Q2M32W0R
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR (mTOR)


(Mus musculus (Mouse))
BDBM50328584
PNG
(1-(4-(4-Propionylpiperazin-1-yl)-3-(trifluoromethy...)
Show SMILES CCC(=O)N1CCN(CC1)c1ccc(cc1C(F)(F)F)-n1c2c(ccc1=O)cnc1ccc(cc21)-c1cnc2ccccc2c1
Show InChI InChI=1S/C35H28F3N5O2/c1-2-32(44)42-15-13-41(14-16-42)31-11-9-26(19-28(31)35(36,37)38)43-33(45)12-8-24-20-40-30-10-7-22(18-27(30)34(24)43)25-17-23-5-3-4-6-29(23)39-21-25/h3-12,17-21H,2,13-16H2,1H3
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n/an/a 2n/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of mTOR in p53-deficient MEF assessed as phosphorylation of S6K1 at Thr389 by immunoblotting


J Med Chem 53: 7146-55 (2010)


Article DOI: 10.1021/jm101144f
BindingDB Entry DOI: 10.7270/Q2M32W0R
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR (mTOR)


(Mus musculus (Mouse))
BDBM50328616
PNG
(1-(4-(4-Acetylpiperazin-1-yl)-3-(trifluoromethyl)p...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(cc1C(F)(F)F)-n1c2c(ccc1=O)cnc1ccc(cc21)-c1cnc2ccccc2c1
Show InChI InChI=1S/C34H26F3N5O2/c1-21(43)40-12-14-41(15-13-40)31-10-8-26(18-28(31)34(35,36)37)42-32(44)11-7-24-19-39-30-9-6-22(17-27(30)33(24)42)25-16-23-4-2-3-5-29(23)38-20-25/h2-11,16-20H,12-15H2,1H3
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n/an/a 3n/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of mTOR in p53-deficient MEF assessed as phosphorylation of S6K1 at Thr389 by immunoblotting


J Med Chem 53: 7146-55 (2010)


Article DOI: 10.1021/jm101144f
BindingDB Entry DOI: 10.7270/Q2M32W0R
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50328604
PNG
(1-(4-(4-(3-(dimethylamino)propanoyl)piperazin-1-yl...)
Show SMILES CN(C)CCC(=O)N1CCN(CC1)c1ccc(cc1C(F)(F)F)-n1c2c(ccc1=O)cnc1ccc(cc21)-c1cnc2ccccc2c1
Show InChI InChI=1S/C37H33F3N6O2/c1-43(2)14-13-34(47)45-17-15-44(16-18-45)33-11-9-28(21-30(33)37(38,39)40)46-35(48)12-8-26-22-42-32-10-7-24(20-29(32)36(26)46)27-19-25-5-3-4-6-31(25)41-23-27/h3-12,19-23H,13-18H2,1-2H3
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n/an/a 3.60n/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human mTOR complex 1 after 30 mins by FRET assay


J Med Chem 53: 7146-55 (2010)


Article DOI: 10.1021/jm101144f
BindingDB Entry DOI: 10.7270/Q2M32W0R
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50328584
PNG
(1-(4-(4-Propionylpiperazin-1-yl)-3-(trifluoromethy...)
Show SMILES CCC(=O)N1CCN(CC1)c1ccc(cc1C(F)(F)F)-n1c2c(ccc1=O)cnc1ccc(cc21)-c1cnc2ccccc2c1
Show InChI InChI=1S/C35H28F3N5O2/c1-2-32(44)42-15-13-41(14-16-42)31-11-9-26(19-28(31)35(36,37)38)43-33(45)12-8-24-20-40-30-10-7-22(18-27(30)34(24)43)25-17-23-5-3-4-6-29(23)39-21-25/h3-12,17-21H,2,13-16H2,1H3
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n/an/a 4.30n/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human mTOR


J Med Chem 53: 7146-55 (2010)


Article DOI: 10.1021/jm101144f
BindingDB Entry DOI: 10.7270/Q2M32W0R
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50328609
PNG
(1-(4-(1-(2-morpholinoacetyl)piperidin-4-yl)-3-(tri...)
Show SMILES FC(F)(F)c1cc(ccc1C1CCN(CC1)C(=O)CN1CCOCC1)-n1c2c(ccc1=O)cnc1ccc(cc21)-c1cnc2ccccc2c1
Show InChI InChI=1S/C39H34F3N5O3/c40-39(41,42)33-21-30(7-8-31(33)25-11-13-46(14-12-25)37(49)24-45-15-17-50-18-16-45)47-36(48)10-6-28-22-44-35-9-5-26(20-32(35)38(28)47)29-19-27-3-1-2-4-34(27)43-23-29/h1-10,19-23,25H,11-18,24H2
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n/an/a 4.30n/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human mTOR complex 1 after 30 mins by FRET assay


J Med Chem 53: 7146-55 (2010)


Article DOI: 10.1021/jm101144f
BindingDB Entry DOI: 10.7270/Q2M32W0R
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR (mTOR)


(Mus musculus (Mouse))
BDBM50328609
PNG
(1-(4-(1-(2-morpholinoacetyl)piperidin-4-yl)-3-(tri...)
Show SMILES FC(F)(F)c1cc(ccc1C1CCN(CC1)C(=O)CN1CCOCC1)-n1c2c(ccc1=O)cnc1ccc(cc21)-c1cnc2ccccc2c1
Show InChI InChI=1S/C39H34F3N5O3/c40-39(41,42)33-21-30(7-8-31(33)25-11-13-46(14-12-25)37(49)24-45-15-17-50-18-16-45)47-36(48)10-6-28-22-44-35-9-5-26(20-32(35)38(28)47)29-19-27-3-1-2-4-34(27)43-23-29/h1-10,19-23,25H,11-18,24H2
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n/an/a 5n/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of mTOR in p53-deficient MEF assessed as phosphorylation of S6K1 at Thr389 by immunoblotting


J Med Chem 53: 7146-55 (2010)


Article DOI: 10.1021/jm101144f
BindingDB Entry DOI: 10.7270/Q2M32W0R
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR (mTOR)


(Mus musculus (Mouse))
BDBM50328605
PNG
(1-(4-(4-(2-(4-methylpiperazin-1-yl)acetyl)piperazi...)
Show SMILES CN1CCN(CC(=O)N2CCN(CC2)c2ccc(cc2C(F)(F)F)-n2c3c(ccc2=O)cnc2ccc(cc32)-c2cnc3ccccc3c2)CC1
Show InChI InChI=1S/C39H36F3N7O2/c1-45-12-14-46(15-13-45)25-37(51)48-18-16-47(17-19-48)35-10-8-30(22-32(35)39(40,41)42)49-36(50)11-7-28-23-44-34-9-6-26(21-31(34)38(28)49)29-20-27-4-2-3-5-33(27)43-24-29/h2-11,20-24H,12-19,25H2,1H3
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n/an/a 5n/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of mTOR in p53-deficient MEF assessed as phosphorylation of S6K1 at Thr389 by immunoblotting


J Med Chem 53: 7146-55 (2010)


Article DOI: 10.1021/jm101144f
BindingDB Entry DOI: 10.7270/Q2M32W0R
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50328616
PNG
(1-(4-(4-Acetylpiperazin-1-yl)-3-(trifluoromethyl)p...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(cc1C(F)(F)F)-n1c2c(ccc1=O)cnc1ccc(cc21)-c1cnc2ccccc2c1
Show InChI InChI=1S/C34H26F3N5O2/c1-21(43)40-12-14-41(15-13-40)31-10-8-26(18-28(31)34(35,36)37)42-32(44)11-7-24-19-39-30-9-6-22(17-27(30)33(24)42)25-16-23-4-2-3-5-29(23)38-20-25/h2-11,16-20H,12-15H2,1H3
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n/an/a 5.40n/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human mTOR complex 1 after 30 mins by FRET assay


J Med Chem 53: 7146-55 (2010)


Article DOI: 10.1021/jm101144f
BindingDB Entry DOI: 10.7270/Q2M32W0R
More data for this
Ligand-Target Pair
DNA-dependent protein kinase


(Homo sapiens (Human))
BDBM50328584
PNG
(1-(4-(4-Propionylpiperazin-1-yl)-3-(trifluoromethy...)
Show SMILES CCC(=O)N1CCN(CC1)c1ccc(cc1C(F)(F)F)-n1c2c(ccc1=O)cnc1ccc(cc21)-c1cnc2ccccc2c1
Show InChI InChI=1S/C35H28F3N5O2/c1-2-32(44)42-15-13-41(14-16-42)31-11-9-26(19-28(31)35(36,37)38)43-33(45)12-8-24-20-40-30-10-7-22(18-27(30)34(24)43)25-17-23-5-3-4-6-29(23)39-21-25/h3-12,17-21H,2,13-16H2,1H3
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n/an/a 6.30n/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of DNA-PK


J Med Chem 53: 7146-55 (2010)


Article DOI: 10.1021/jm101144f
BindingDB Entry DOI: 10.7270/Q2M32W0R
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50328603
PNG
(1-(4-(4-(cyclopropanecarbonyl)piperazin-1-yl)-3-(t...)
Show SMILES FC(F)(F)c1cc(ccc1N1CCN(CC1)C(=O)C1CC1)-n1c2c(ccc1=O)cnc1ccc(cc21)-c1cnc2ccccc2c1
Show InChI InChI=1S/C36H28F3N5O2/c37-36(38,39)29-19-27(9-11-32(29)42-13-15-43(16-14-42)35(46)22-5-6-22)44-33(45)12-8-25-20-41-31-10-7-23(18-28(31)34(25)44)26-17-24-3-1-2-4-30(24)40-21-26/h1-4,7-12,17-22H,5-6,13-16H2
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n/an/a 6.80n/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human mTOR complex 1 after 30 mins by FRET assay


J Med Chem 53: 7146-55 (2010)


Article DOI: 10.1021/jm101144f
BindingDB Entry DOI: 10.7270/Q2M32W0R
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50328588
PNG
(1-(4-(piperazin-1-yl)-3-(trifluoromethyl)phenyl)-9...)
Show SMILES FC(F)(F)c1cc(ccc1N1CCNCC1)-n1c2c(ccc1=O)cnc1ccc(cc21)-c1cnc2ccccc2c1
Show InChI InChI=1S/C32H24F3N5O/c33-32(34,35)26-17-24(7-9-29(26)39-13-11-36-12-14-39)40-30(41)10-6-22-18-38-28-8-5-20(16-25(28)31(22)40)23-15-21-3-1-2-4-27(21)37-19-23/h1-10,15-19,36H,11-14H2
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n/an/a 14n/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human mTOR complex 1 after 30 mins by FRET assay


J Med Chem 53: 7146-55 (2010)


Article DOI: 10.1021/jm101144f
BindingDB Entry DOI: 10.7270/Q2M32W0R
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50328608
PNG
(1-(4-(1-propionyl-1,2,3,6-tetrahydropyridin-4-yl)-...)
Show SMILES CCC(=O)N1CCC(=CC1)c1ccc(cc1C(F)(F)F)-n1c2c(ccc1=O)cnc1ccc(cc21)-c1cnc2ccccc2c1 |c:7|
Show InChI InChI=1S/C36H27F3N4O2/c1-2-33(44)42-15-13-22(14-16-42)28-10-9-27(19-30(28)36(37,38)39)43-34(45)12-8-25-20-41-32-11-7-23(18-29(32)35(25)43)26-17-24-5-3-4-6-31(24)40-21-26/h3-13,17-21H,2,14-16H2,1H3
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n/an/a 21n/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human mTOR complex 1 after 30 mins by FRET assay


J Med Chem 53: 7146-55 (2010)


Article DOI: 10.1021/jm101144f
BindingDB Entry DOI: 10.7270/Q2M32W0R
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR (mTOR)


(Mus musculus (Mouse))
BDBM50328607
PNG
(1-(4'-(4-methylpiperazine-1-carbonyl)-2-(trifluoro...)
Show SMILES CN1CCN(CC1)C(=O)c1ccc(cc1)-c1ccc(cc1C(F)(F)F)-n1c2c(ccc1=O)cnc1ccc(cc21)-c1cnc2ccccc2c1
Show InChI InChI=1S/C40H30F3N5O2/c1-46-16-18-47(19-17-46)39(50)26-8-6-25(7-9-26)32-13-12-31(22-34(32)40(41,42)43)48-37(49)15-11-29-23-45-36-14-10-27(21-33(36)38(29)48)30-20-28-4-2-3-5-35(28)44-24-30/h2-15,20-24H,16-19H2,1H3
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n/an/a 25n/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of mTOR in p53-deficient MEF assessed as phosphorylation of S6K1 at Thr389 by immunoblotting


J Med Chem 53: 7146-55 (2010)


Article DOI: 10.1021/jm101144f
BindingDB Entry DOI: 10.7270/Q2M32W0R
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50328599
PNG
(1-(4-morpholino-3-(trifluoromethyl)phenyl)-9-(quin...)
Show SMILES FC(F)(F)c1cc(ccc1N1CCOCC1)-n1c2c(ccc1=O)cnc1ccc(cc21)-c1cnc2ccccc2c1
Show InChI InChI=1S/C32H23F3N4O2/c33-32(34,35)26-17-24(7-9-29(26)38-11-13-41-14-12-38)39-30(40)10-6-22-18-37-28-8-5-20(16-25(28)31(22)39)23-15-21-3-1-2-4-27(21)36-19-23/h1-10,15-19H,11-14H2
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n/an/a 26n/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human mTOR complex 1 after 30 mins by FRET assay


J Med Chem 53: 7146-55 (2010)


Article DOI: 10.1021/jm101144f
BindingDB Entry DOI: 10.7270/Q2M32W0R
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50328610
PNG
(3-methyl-1-(4-(4-propionylpiperazin-1-yl)-3-(trifl...)
Show SMILES CCC(=O)N1CCN(CC1)c1ccc(cc1C(F)(F)F)-n1c2c(cnc3ccc(cc23)-c2cnc3ccccc3c2)cc(C)c1=O
Show InChI InChI=1S/C36H30F3N5O2/c1-3-33(45)43-14-12-42(13-15-43)32-11-9-27(19-29(32)36(37,38)39)44-34-26(16-22(2)35(44)46)21-41-31-10-8-23(18-28(31)34)25-17-24-6-4-5-7-30(24)40-20-25/h4-11,16-21H,3,12-15H2,1-2H3
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n/an/a 27n/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human mTOR complex 1 after 30 mins by FRET assay


J Med Chem 53: 7146-55 (2010)


Article DOI: 10.1021/jm101144f
BindingDB Entry DOI: 10.7270/Q2M32W0R
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR (mTOR)


(Mus musculus (Mouse))
BDBM50328608
PNG
(1-(4-(1-propionyl-1,2,3,6-tetrahydropyridin-4-yl)-...)
Show SMILES CCC(=O)N1CCC(=CC1)c1ccc(cc1C(F)(F)F)-n1c2c(ccc1=O)cnc1ccc(cc21)-c1cnc2ccccc2c1 |c:7|
Show InChI InChI=1S/C36H27F3N4O2/c1-2-33(44)42-15-13-22(14-16-42)28-10-9-27(19-30(28)36(37,38)39)43-34(45)12-8-25-20-41-32-11-7-23(18-29(32)35(25)43)26-17-24-5-3-4-6-31(24)40-21-26/h3-13,17-21H,2,14-16H2,1H3
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n/an/a 30n/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of mTOR in p53-deficient MEF assessed as phosphorylation of S6K1 at Thr389 by immunoblotting


J Med Chem 53: 7146-55 (2010)


Article DOI: 10.1021/jm101144f
BindingDB Entry DOI: 10.7270/Q2M32W0R
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50328592
PNG
(9-(isoquinolin-4-yl)-1-(4-(piperazin-1-yl)-3-(trif...)
Show SMILES FC(F)(F)c1cc(ccc1N1CCNCC1)-n1c2c(ccc1=O)cnc1ccc(cc21)-c1cncc2ccccc12
Show InChI InChI=1S/C32H24F3N5O/c33-32(34,35)27-16-23(7-9-29(27)39-13-11-36-12-14-39)40-30(41)10-6-22-18-38-28-8-5-20(15-25(28)31(22)40)26-19-37-17-21-3-1-2-4-24(21)26/h1-10,15-19,36H,11-14H2
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n/an/a 33n/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human mTOR complex 1 after 30 mins by FRET assay


J Med Chem 53: 7146-55 (2010)


Article DOI: 10.1021/jm101144f
BindingDB Entry DOI: 10.7270/Q2M32W0R
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR (mTOR)


(Mus musculus (Mouse))
BDBM50328599
PNG
(1-(4-morpholino-3-(trifluoromethyl)phenyl)-9-(quin...)
Show SMILES FC(F)(F)c1cc(ccc1N1CCOCC1)-n1c2c(ccc1=O)cnc1ccc(cc21)-c1cnc2ccccc2c1
Show InChI InChI=1S/C32H23F3N4O2/c33-32(34,35)26-17-24(7-9-29(26)38-11-13-41-14-12-38)39-30(40)10-6-22-18-37-28-8-5-20(16-25(28)31(22)39)23-15-21-3-1-2-4-27(21)36-19-23/h1-10,15-19H,11-14H2
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n/an/a 35n/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of mTOR in p53-deficient MEF assessed as phosphorylation of S6K1 at Thr389 by immunoblotting


J Med Chem 53: 7146-55 (2010)


Article DOI: 10.1021/jm101144f
BindingDB Entry DOI: 10.7270/Q2M32W0R
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR (mTOR)


(Mus musculus (Mouse))
BDBM50328588
PNG
(1-(4-(piperazin-1-yl)-3-(trifluoromethyl)phenyl)-9...)
Show SMILES FC(F)(F)c1cc(ccc1N1CCNCC1)-n1c2c(ccc1=O)cnc1ccc(cc21)-c1cnc2ccccc2c1
Show InChI InChI=1S/C32H24F3N5O/c33-32(34,35)26-17-24(7-9-29(26)39-13-11-36-12-14-39)40-30(41)10-6-22-18-38-28-8-5-20(16-25(28)31(22)40)23-15-21-3-1-2-4-27(21)37-19-23/h1-10,15-19,36H,11-14H2
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n/an/a 40n/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of mTOR in p53-deficient MEF assessed as phosphorylation of S6K1 at Thr389 by immunoblotting


J Med Chem 53: 7146-55 (2010)


Article DOI: 10.1021/jm101144f
BindingDB Entry DOI: 10.7270/Q2M32W0R
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR (mTOR)


(Mus musculus (Mouse))
BDBM50328596
PNG
(9-(benzo[d][1,3]dioxol-5-yl)-1-(4-(piperazin-1-yl)...)
Show SMILES FC(F)(F)c1cc(ccc1N1CCNCC1)-n1c2c(ccc1=O)cnc1ccc(cc21)-c1ccc2OCOc2c1
Show InChI InChI=1S/C30H23F3N4O3/c31-30(32,33)23-15-21(4-6-25(23)36-11-9-34-10-12-36)37-28(38)8-3-20-16-35-24-5-1-18(13-22(24)29(20)37)19-2-7-26-27(14-19)40-17-39-26/h1-8,13-16,34H,9-12,17H2
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n/an/a 40n/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of mTOR in p53-deficient MEF assessed as phosphorylation of S6K1 at Thr389 by immunoblotting


J Med Chem 53: 7146-55 (2010)


Article DOI: 10.1021/jm101144f
BindingDB Entry DOI: 10.7270/Q2M32W0R
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50328597
PNG
(CHEMBL1256454 | N-(4-(2-oxo-1-(4-(piperazin-1-yl)-...)
Show SMILES CS(=O)(=O)Nc1ccc(cc1)-c1ccc2ncc3ccc(=O)n(-c4ccc(N5CCNCC5)c(c4)C(F)(F)F)c3c2c1
Show InChI InChI=1S/C30H26F3N5O3S/c1-42(40,41)36-22-6-2-19(3-7-22)20-4-9-26-24(16-20)29-21(18-35-26)5-11-28(39)38(29)23-8-10-27(25(17-23)30(31,32)33)37-14-12-34-13-15-37/h2-11,16-18,34,36H,12-15H2,1H3
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n/an/a 46n/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human mTOR complex 1 after 30 mins by FRET assay


J Med Chem 53: 7146-55 (2010)


Article DOI: 10.1021/jm101144f
BindingDB Entry DOI: 10.7270/Q2M32W0R
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR (mTOR)


(Mus musculus (Mouse))
BDBM50328604
PNG
(1-(4-(4-(3-(dimethylamino)propanoyl)piperazin-1-yl...)
Show SMILES CN(C)CCC(=O)N1CCN(CC1)c1ccc(cc1C(F)(F)F)-n1c2c(ccc1=O)cnc1ccc(cc21)-c1cnc2ccccc2c1
Show InChI InChI=1S/C37H33F3N6O2/c1-43(2)14-13-34(47)45-17-15-44(16-18-45)33-11-9-28(21-30(33)37(38,39)40)46-35(48)12-8-26-22-42-32-10-7-24(20-29(32)36(26)46)27-19-25-5-3-4-6-31(25)41-23-27/h3-12,19-23H,13-18H2,1-2H3
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n/an/a 50n/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of mTOR in p53-deficient MEF assessed as phosphorylation of S6K1 at Thr389 by immunoblotting


J Med Chem 53: 7146-55 (2010)


Article DOI: 10.1021/jm101144f
BindingDB Entry DOI: 10.7270/Q2M32W0R
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50328611
PNG
(4-methyl-1-(4-(4-propionylpiperazin-1-yl)-3-(trifl...)
Show SMILES CCC(=O)N1CCN(CC1)c1ccc(cc1C(F)(F)F)-n1c2c(cnc3ccc(cc23)-c2cnc3ccccc3c2)c(C)cc1=O
Show InChI InChI=1S/C36H30F3N5O2/c1-3-33(45)43-14-12-42(13-15-43)32-11-9-26(19-29(32)36(37,38)39)44-34(46)16-22(2)28-21-41-31-10-8-23(18-27(31)35(28)44)25-17-24-6-4-5-7-30(24)40-20-25/h4-11,16-21H,3,12-15H2,1-2H3
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n/an/a 52n/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human mTOR complex 1 after 30 mins by FRET assay


J Med Chem 53: 7146-55 (2010)


Article DOI: 10.1021/jm101144f
BindingDB Entry DOI: 10.7270/Q2M32W0R
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50328602
PNG
(1-(4-((4-methylpiperazin-1-yl)methyl)phenyl)-9-(qu...)
Show SMILES CN1CCN(Cc2ccc(cc2)-n2c3c(ccc2=O)cnc2ccc(cc32)-c2cnc3ccccc3c2)CC1
Show InChI InChI=1S/C33H29N5O/c1-36-14-16-37(17-15-36)22-23-6-10-28(11-7-23)38-32(39)13-9-26-20-35-31-12-8-24(19-29(31)33(26)38)27-18-25-4-2-3-5-30(25)34-21-27/h2-13,18-21H,14-17,22H2,1H3
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n/an/a 66n/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human mTOR complex 1 after 30 mins by FRET assay


J Med Chem 53: 7146-55 (2010)


Article DOI: 10.1021/jm101144f
BindingDB Entry DOI: 10.7270/Q2M32W0R
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50328595
PNG
(9-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-1-(4-(pipe...)
Show SMILES FC(F)(F)c1cc(ccc1N1CCNCC1)-n1c2c(ccc1=O)cnc1ccc(cc21)-c1ccc2OCCOc2c1
Show InChI InChI=1S/C31H25F3N4O3/c32-31(33,34)24-17-22(4-6-26(24)37-11-9-35-10-12-37)38-29(39)8-3-21-18-36-25-5-1-19(15-23(25)30(21)38)20-2-7-27-28(16-20)41-14-13-40-27/h1-8,15-18,35H,9-14H2
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n/an/a 67n/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human mTOR complex 1 after 30 mins by FRET assay


J Med Chem 53: 7146-55 (2010)


Article DOI: 10.1021/jm101144f
BindingDB Entry DOI: 10.7270/Q2M32W0R
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50328589
PNG
(9-(4-methoxyphenyl)-1-(4-(piperazin-1-yl)-3-(trifl...)
Show SMILES COc1ccc(cc1)-c1ccc2ncc3ccc(=O)n(-c4ccc(N5CCNCC5)c(c4)C(F)(F)F)c3c2c1
Show InChI InChI=1S/C30H25F3N4O2/c1-39-23-7-2-19(3-8-23)20-4-9-26-24(16-20)29-21(18-35-26)5-11-28(38)37(29)22-6-10-27(25(17-22)30(31,32)33)36-14-12-34-13-15-36/h2-11,16-18,34H,12-15H2,1H3
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n/an/a 79n/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human mTOR complex 1 after 30 mins by FRET assay


J Med Chem 53: 7146-55 (2010)


Article DOI: 10.1021/jm101144f
BindingDB Entry DOI: 10.7270/Q2M32W0R
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50328596
PNG
(9-(benzo[d][1,3]dioxol-5-yl)-1-(4-(piperazin-1-yl)...)
Show SMILES FC(F)(F)c1cc(ccc1N1CCNCC1)-n1c2c(ccc1=O)cnc1ccc(cc21)-c1ccc2OCOc2c1
Show InChI InChI=1S/C30H23F3N4O3/c31-30(32,33)23-15-21(4-6-25(23)36-11-9-34-10-12-36)37-28(38)8-3-20-16-35-24-5-1-18(13-22(24)29(20)37)19-2-7-26-27(14-19)40-17-39-26/h1-8,13-16,34H,9-12,17H2
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n/an/a 83n/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human mTOR complex 1 after 30 mins by FRET assay


J Med Chem 53: 7146-55 (2010)


Article DOI: 10.1021/jm101144f
BindingDB Entry DOI: 10.7270/Q2M32W0R
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50328590
PNG
(9-(benzo[b]thiophen-3-yl)-1-(4-(piperazin-1-yl)-3-...)
Show SMILES FC(F)(F)c1cc(ccc1N1CCNCC1)-n1c2c(ccc1=O)cnc1ccc(cc21)-c1csc2ccccc12
Show InChI InChI=1S/C31H23F3N4OS/c32-31(33,34)25-16-21(7-9-27(25)37-13-11-35-12-14-37)38-29(39)10-6-20-17-36-26-8-5-19(15-23(26)30(20)38)24-18-40-28-4-2-1-3-22(24)28/h1-10,15-18,35H,11-14H2
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n/an/a 94n/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human mTOR complex 1 after 30 mins by FRET assay


J Med Chem 53: 7146-55 (2010)


Article DOI: 10.1021/jm101144f
BindingDB Entry DOI: 10.7270/Q2M32W0R
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50328601
PNG
(1-(4-(4-aminopiperidin-1-yl)-2-methoxyphenyl)-9-(q...)
Show SMILES COc1cc(ccc1-n1c2c(ccc1=O)cnc1ccc(cc21)-c1cnc2ccccc2c1)N1CCC(N)CC1 |(15.76,-21.17,;15.76,-22.71,;14.43,-23.49,;13.09,-22.72,;11.76,-23.49,;11.76,-25.03,;13.09,-25.81,;14.43,-25.04,;15.75,-25.83,;15.77,-27.35,;17.1,-28.11,;18.42,-27.34,;18.4,-25.81,;17.07,-25.05,;17.05,-23.51,;17.11,-29.65,;15.77,-30.43,;14.43,-29.66,;13.11,-30.42,;11.78,-29.66,;11.78,-28.12,;13.11,-27.35,;14.43,-28.12,;10.44,-27.35,;10.45,-25.8,;9.11,-25.03,;7.78,-25.81,;6.44,-25.04,;5.1,-25.81,;5.11,-27.37,;6.45,-28.13,;7.78,-27.36,;9.11,-28.12,;10.43,-22.72,;9.1,-23.48,;7.76,-22.72,;7.76,-21.17,;6.43,-20.41,;9.1,-20.39,;10.43,-21.17,)|
Show InChI InChI=1S/C33H29N5O2/c1-40-31-18-26(37-14-12-25(34)13-15-37)8-10-30(31)38-32(39)11-7-23-19-36-29-9-6-21(17-27(29)33(23)38)24-16-22-4-2-3-5-28(22)35-20-24/h2-11,16-20,25H,12-15,34H2,1H3
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n/an/a 95n/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human mTOR complex 1 after 30 mins by FRET assay


J Med Chem 53: 7146-55 (2010)


Article DOI: 10.1021/jm101144f
BindingDB Entry DOI: 10.7270/Q2M32W0R
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR (mTOR)


(Mus musculus (Mouse))
BDBM50328610
PNG
(3-methyl-1-(4-(4-propionylpiperazin-1-yl)-3-(trifl...)
Show SMILES CCC(=O)N1CCN(CC1)c1ccc(cc1C(F)(F)F)-n1c2c(cnc3ccc(cc23)-c2cnc3ccccc3c2)cc(C)c1=O
Show InChI InChI=1S/C36H30F3N5O2/c1-3-33(45)43-14-12-42(13-15-43)32-11-9-27(19-29(32)36(37,38)39)44-34-26(16-22(2)35(44)46)21-41-31-10-8-23(18-28(31)34)25-17-24-6-4-5-7-30(24)40-20-25/h4-11,16-21H,3,12-15H2,1-2H3
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n/an/a 100n/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of mTOR in p53-deficient MEF assessed as phosphorylation of S6K1 at Thr389 by immunoblotting


J Med Chem 53: 7146-55 (2010)


Article DOI: 10.1021/jm101144f
BindingDB Entry DOI: 10.7270/Q2M32W0R
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR (mTOR)


(Mus musculus (Mouse))
BDBM50328614
PNG
(3-methyl-1-(4-(4-propionylpiperazin-1-yl)-3-(trifl...)
Show SMILES CCC(=O)N1CCN(CC1)c1ccc(cc1C(F)(F)F)N1C(=O)N(C)Cc2cnc3ccc(cc3c12)-c1cnc2ccccc2c1
Show InChI InChI=1S/C35H31F3N6O2/c1-3-32(45)43-14-12-42(13-15-43)31-11-9-26(18-28(31)35(36,37)38)44-33-25(21-41(2)34(44)46)20-40-30-10-8-22(17-27(30)33)24-16-23-6-4-5-7-29(23)39-19-24/h4-11,16-20H,3,12-15,21H2,1-2H3
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n/an/a 100n/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of mTOR in p53-deficient MEF assessed as phosphorylation of S6K1 at Thr389 by immunoblotting


J Med Chem 53: 7146-55 (2010)


Article DOI: 10.1021/jm101144f
BindingDB Entry DOI: 10.7270/Q2M32W0R
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR (mTOR)


(Mus musculus (Mouse))
BDBM50328589
PNG
(9-(4-methoxyphenyl)-1-(4-(piperazin-1-yl)-3-(trifl...)
Show SMILES COc1ccc(cc1)-c1ccc2ncc3ccc(=O)n(-c4ccc(N5CCNCC5)c(c4)C(F)(F)F)c3c2c1
Show InChI InChI=1S/C30H25F3N4O2/c1-39-23-7-2-19(3-8-23)20-4-9-26-24(16-20)29-21(18-35-26)5-11-28(38)37(29)22-6-10-27(25(17-22)30(31,32)33)36-14-12-34-13-15-36/h2-11,16-18,34H,12-15H2,1H3
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n/an/a 100n/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of mTOR in p53-deficient MEF assessed as phosphorylation of S6K1 at Thr389 by immunoblotting


J Med Chem 53: 7146-55 (2010)


Article DOI: 10.1021/jm101144f
BindingDB Entry DOI: 10.7270/Q2M32W0R
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR (mTOR)


(Mus musculus (Mouse))
BDBM50328595
PNG
(9-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-1-(4-(pipe...)
Show SMILES FC(F)(F)c1cc(ccc1N1CCNCC1)-n1c2c(ccc1=O)cnc1ccc(cc21)-c1ccc2OCCOc2c1
Show InChI InChI=1S/C31H25F3N4O3/c32-31(33,34)24-17-22(4-6-26(24)37-11-9-35-10-12-37)38-29(39)8-3-21-18-36-25-5-1-19(15-23(25)30(21)38)20-2-7-27-28(16-20)41-14-13-40-27/h1-8,15-18,35H,9-14H2
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n/an/a 150n/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of mTOR in p53-deficient MEF assessed as phosphorylation of S6K1 at Thr389 by immunoblotting


J Med Chem 53: 7146-55 (2010)


Article DOI: 10.1021/jm101144f
BindingDB Entry DOI: 10.7270/Q2M32W0R
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50328584
PNG
(1-(4-(4-Propionylpiperazin-1-yl)-3-(trifluoromethy...)
Show SMILES CCC(=O)N1CCN(CC1)c1ccc(cc1C(F)(F)F)-n1c2c(ccc1=O)cnc1ccc(cc21)-c1cnc2ccccc2c1
Show InChI InChI=1S/C35H28F3N5O2/c1-2-32(44)42-15-13-41(14-16-42)31-11-9-26(19-28(31)35(36,37)38)43-33(45)12-8-24-20-40-30-10-7-22(18-27(30)34(24)43)25-17-23-5-3-4-6-29(23)39-21-25/h3-12,17-21H,2,13-16H2,1H3
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n/an/a 171n/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of P110gamma


J Med Chem 53: 7146-55 (2010)


Article DOI: 10.1021/jm101144f
BindingDB Entry DOI: 10.7270/Q2M32W0R
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha


(Homo sapiens (Human))
BDBM50328584
PNG
(1-(4-(4-Propionylpiperazin-1-yl)-3-(trifluoromethy...)
Show SMILES CCC(=O)N1CCN(CC1)c1ccc(cc1C(F)(F)F)-n1c2c(ccc1=O)cnc1ccc(cc21)-c1cnc2ccccc2c1
Show InChI InChI=1S/C35H28F3N5O2/c1-2-32(44)42-15-13-41(14-16-42)31-11-9-26(19-28(31)35(36,37)38)43-33(45)12-8-24-20-40-30-10-7-22(18-27(30)34(24)43)25-17-23-5-3-4-6-29(23)39-21-25/h3-12,17-21H,2,13-16H2,1H3
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n/an/a 176n/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of PI3K-C2 alpha


J Med Chem 53: 7146-55 (2010)


Article DOI: 10.1021/jm101144f
BindingDB Entry DOI: 10.7270/Q2M32W0R
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR (mTOR)


(Mus musculus (Mouse))
BDBM50328601
PNG
(1-(4-(4-aminopiperidin-1-yl)-2-methoxyphenyl)-9-(q...)
Show SMILES COc1cc(ccc1-n1c2c(ccc1=O)cnc1ccc(cc21)-c1cnc2ccccc2c1)N1CCC(N)CC1 |(15.76,-21.17,;15.76,-22.71,;14.43,-23.49,;13.09,-22.72,;11.76,-23.49,;11.76,-25.03,;13.09,-25.81,;14.43,-25.04,;15.75,-25.83,;15.77,-27.35,;17.1,-28.11,;18.42,-27.34,;18.4,-25.81,;17.07,-25.05,;17.05,-23.51,;17.11,-29.65,;15.77,-30.43,;14.43,-29.66,;13.11,-30.42,;11.78,-29.66,;11.78,-28.12,;13.11,-27.35,;14.43,-28.12,;10.44,-27.35,;10.45,-25.8,;9.11,-25.03,;7.78,-25.81,;6.44,-25.04,;5.1,-25.81,;5.11,-27.37,;6.45,-28.13,;7.78,-27.36,;9.11,-28.12,;10.43,-22.72,;9.1,-23.48,;7.76,-22.72,;7.76,-21.17,;6.43,-20.41,;9.1,-20.39,;10.43,-21.17,)|
Show InChI InChI=1S/C33H29N5O2/c1-40-31-18-26(37-14-12-25(34)13-15-37)8-10-30(31)38-32(39)11-7-23-19-36-29-9-6-21(17-27(29)33(23)38)24-16-22-4-2-3-5-28(22)35-20-24/h2-11,16-20,25H,12-15,34H2,1H3
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n/an/a 200n/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of mTOR in p53-deficient MEF assessed as phosphorylation of S6K1 at Thr389 by immunoblotting


J Med Chem 53: 7146-55 (2010)


Article DOI: 10.1021/jm101144f
BindingDB Entry DOI: 10.7270/Q2M32W0R
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50328594
PNG
(9-(naphthalen-2-yl)-1-(4-(piperazin-1-yl)-3-(trifl...)
Show SMILES FC(F)(F)c1cc(ccc1N1CCNCC1)-n1c2c(ccc1=O)cnc1ccc(cc21)-c1ccc2ccccc2c1
Show InChI InChI=1S/C33H25F3N4O/c34-33(35,36)28-19-26(9-11-30(28)39-15-13-37-14-16-39)40-31(41)12-8-25-20-38-29-10-7-24(18-27(29)32(25)40)23-6-5-21-3-1-2-4-22(21)17-23/h1-12,17-20,37H,13-16H2
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Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human mTOR complex 1 after 30 mins by FRET assay


J Med Chem 53: 7146-55 (2010)


Article DOI: 10.1021/jm101144f
BindingDB Entry DOI: 10.7270/Q2M32W0R
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50328598
PNG
(1-(4-(piperazin-1-yl)-3-(trifluoromethyl)phenyl)-9...)
Show SMILES FC(F)(F)c1cc(ccc1N1CCNCC1)-n1c2c(ccc1=O)cnc1ccc(cc21)-c1ccsc1
Show InChI InChI=1S/C27H21F3N4OS/c28-27(29,30)22-14-20(3-5-24(22)33-10-8-31-9-11-33)34-25(35)6-2-18-15-32-23-4-1-17(13-21(23)26(18)34)19-7-12-36-16-19/h1-7,12-16,31H,8-11H2
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n/an/a 214n/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human mTOR complex 1 after 30 mins by FRET assay


J Med Chem 53: 7146-55 (2010)


Article DOI: 10.1021/jm101144f
BindingDB Entry DOI: 10.7270/Q2M32W0R
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50328612
PNG
(3-methyl-1-(4-(4-propionylpiperazin-1-yl)-3-(trifl...)
Show SMILES CCC(=O)N1CCN(CC1)c1ccc(cc1C(F)(F)F)-n1c2c3cc(ccc3ncc2c(=O)n(C)c1=O)-c1cnc2ccccc2c1
Show InChI InChI=1S/C35H29F3N6O3/c1-3-31(45)43-14-12-42(13-15-43)30-11-9-24(18-27(30)35(36,37)38)44-32-25-17-21(23-16-22-6-4-5-7-28(22)39-19-23)8-10-29(25)40-20-26(32)33(46)41(2)34(44)47/h4-11,16-20H,3,12-15H2,1-2H3
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n/an/a 230n/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human mTOR complex 1 after 30 mins by FRET assay


J Med Chem 53: 7146-55 (2010)


Article DOI: 10.1021/jm101144f
BindingDB Entry DOI: 10.7270/Q2M32W0R
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50328600
PNG
(1-(4-(piperazin-1-ylsulfonyl)phenyl)-9-(quinolin-3...)
Show SMILES O=c1ccc2cnc3ccc(cc3c2n1-c1ccc(cc1)S(=O)(=O)N1CCNCC1)-c1cnc2ccccc2c1
Show InChI InChI=1S/C31H25N5O3S/c37-30-12-6-23-19-34-29-11-5-21(24-17-22-3-1-2-4-28(22)33-20-24)18-27(29)31(23)36(30)25-7-9-26(10-8-25)40(38,39)35-15-13-32-14-16-35/h1-12,17-20,32H,13-16H2
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n/an/a 239n/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human mTOR complex 1 after 30 mins by FRET assay


J Med Chem 53: 7146-55 (2010)


Article DOI: 10.1021/jm101144f
BindingDB Entry DOI: 10.7270/Q2M32W0R
More data for this
Ligand-Target Pair
p110α/p85α


(Homo sapiens (Human))
BDBM50328584
PNG
(1-(4-(4-Propionylpiperazin-1-yl)-3-(trifluoromethy...)
Show SMILES CCC(=O)N1CCN(CC1)c1ccc(cc1C(F)(F)F)-n1c2c(ccc1=O)cnc1ccc(cc21)-c1cnc2ccccc2c1
Show InChI InChI=1S/C35H28F3N5O2/c1-2-32(44)42-15-13-41(14-16-42)31-11-9-26(19-28(31)35(36,37)38)43-33(45)12-8-24-20-40-30-10-7-22(18-27(30)34(24)43)25-17-23-5-3-4-6-29(23)39-21-25/h3-12,17-21H,2,13-16H2,1H3
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n/an/a 250n/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of P110alpha/p85-alpha


J Med Chem 53: 7146-55 (2010)


Article DOI: 10.1021/jm101144f
BindingDB Entry DOI: 10.7270/Q2M32W0R
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR (mTOR)


(Mus musculus (Mouse))
BDBM50328602
PNG
(1-(4-((4-methylpiperazin-1-yl)methyl)phenyl)-9-(qu...)
Show SMILES CN1CCN(Cc2ccc(cc2)-n2c3c(ccc2=O)cnc2ccc(cc32)-c2cnc3ccccc3c2)CC1
Show InChI InChI=1S/C33H29N5O/c1-36-14-16-37(17-15-36)22-23-6-10-28(11-7-23)38-32(39)13-9-26-20-35-31-12-8-24(19-29(31)33(26)38)27-18-25-4-2-3-5-30(25)34-21-27/h2-13,18-21H,14-17,22H2,1H3
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n/an/a 250n/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of mTOR in p53-deficient MEF assessed as phosphorylation of S6K1 at Thr389 by immunoblotting


J Med Chem 53: 7146-55 (2010)


Article DOI: 10.1021/jm101144f
BindingDB Entry DOI: 10.7270/Q2M32W0R
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50328614
PNG
(3-methyl-1-(4-(4-propionylpiperazin-1-yl)-3-(trifl...)
Show SMILES CCC(=O)N1CCN(CC1)c1ccc(cc1C(F)(F)F)N1C(=O)N(C)Cc2cnc3ccc(cc3c12)-c1cnc2ccccc2c1
Show InChI InChI=1S/C35H31F3N6O2/c1-3-32(45)43-14-12-42(13-15-43)31-11-9-26(18-28(31)35(36,37)38)44-33-25(21-41(2)34(44)46)20-40-30-10-8-22(17-27(30)33)24-16-23-6-4-5-7-29(23)39-19-24/h4-11,16-20H,3,12-15,21H2,1-2H3
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Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human mTOR complex 1 after 30 mins by FRET assay


J Med Chem 53: 7146-55 (2010)


Article DOI: 10.1021/jm101144f
BindingDB Entry DOI: 10.7270/Q2M32W0R
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50328587
PNG
(1-(4-(4-([3,6'-biquinolin]-4'-ylamino)-2-(trifluor...)
Show SMILES CN(C)CCC(=O)N1CCN(CC1)c1ccc(Nc2ccnc3ccc(cc23)-c2cnc3ccccc3c2)cc1C(F)(F)F
Show InChI InChI=1S/C34H33F3N6O/c1-41(2)14-12-33(44)43-17-15-42(16-18-43)32-10-8-26(21-28(32)34(35,36)37)40-31-11-13-38-30-9-7-23(20-27(30)31)25-19-24-5-3-4-6-29(24)39-22-25/h3-11,13,19-22H,12,14-18H2,1-2H3,(H,38,40)
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n/an/a>300n/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha in human PC3 cells expressing Akt1 S473D mutant assessed as phosphorylation of Akt Thr308 by immunoblotting


J Med Chem 53: 7146-55 (2010)


Article DOI: 10.1021/jm101144f
BindingDB Entry DOI: 10.7270/Q2M32W0R
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50328616
PNG
(1-(4-(4-Acetylpiperazin-1-yl)-3-(trifluoromethyl)p...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(cc1C(F)(F)F)-n1c2c(ccc1=O)cnc1ccc(cc21)-c1cnc2ccccc2c1
Show InChI InChI=1S/C34H26F3N5O2/c1-21(43)40-12-14-41(15-13-40)31-10-8-26(18-28(31)34(35,36)37)42-32(44)11-7-24-19-39-30-9-6-22(17-27(30)33(24)42)25-16-23-4-2-3-5-29(23)38-20-25/h2-11,16-20H,12-15H2,1H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a>300n/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha in human PC3 cells expressing Akt1 S473D mutant assessed as phosphorylation of Akt Thr308 by immunoblotting


J Med Chem 53: 7146-55 (2010)


Article DOI: 10.1021/jm101144f
BindingDB Entry DOI: 10.7270/Q2M32W0R
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR (mTOR)


(Mus musculus (Mouse))
BDBM50328585
PNG
(1-(4-(4-([3,6'-Biquinolin]-4'-ylamino)-2-(trifluor...)
Show SMILES OC(=O)N1CCN(CC1)c1ccc(Nc2ccnc3ccc(cc23)-c2cnc3ccccc3c2)cc1C(F)(F)F
Show InChI InChI=1S/C30H24F3N5O2/c31-30(32,33)24-17-22(6-8-28(24)37-11-13-38(14-12-37)29(39)40)36-27-9-10-34-26-7-5-19(16-23(26)27)21-15-20-3-1-2-4-25(20)35-18-21/h1-10,15-18H,11-14H2,(H,34,36)(H,39,40)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>300n/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of mTOR in p53-deficient MEF assessed as phosphorylation of S6K1 at Thr389 by immunoblotting


J Med Chem 53: 7146-55 (2010)


Article DOI: 10.1021/jm101144f
BindingDB Entry DOI: 10.7270/Q2M32W0R
More data for this
Ligand-Target Pair
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