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Compile Data Set for Download or QSAR

Found 1430 hits with Last Name = 'ayral-kaloustian' and Initial = 's'   
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))
BDBM35595
PNG
(pyrazolo pyrimidine, 28)
Show SMILES COC(=O)N1CCC(CC1)n1ncc2c(nc(nc12)-c1ccc(NC(=O)Nc2ccc(CO)cc2)cc1)N1CCOCC1
Show InChI InChI=1S/C30H34N8O5/c1-42-30(41)37-12-10-24(11-13-37)38-28-25(18-31-38)27(36-14-16-43-17-15-36)34-26(35-28)21-4-8-23(9-5-21)33-29(40)32-22-6-2-20(19-39)3-7-22/h2-9,18,24,39H,10-17,19H2,1H3,(H2,32,33,40)
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n/an/a 0.0800n/an/an/an/a7.423



Wyeth Research



Assay Description
The enzyme was assayed in DELFIA format using purified FLAG-TOR in kinase buffer containing ATP and His6-S6K in the presence of inhibitor compounds. ...


J Med Chem 52: 5013-6 (2009)


Article DOI: 10.1021/jm900851f
BindingDB Entry DOI: 10.7270/Q2SJ1HZD
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50316254
PNG
(CHEMBL1098245 | methyl 4-(6-(4-(3-(4-(2-hydroxyeth...)
Show SMILES COC(=O)N1CCC(CC1)n1ncc2c(nc(nc12)-c1ccc(NC(=O)Nc2ccc(CCO)cc2)cc1)N1CCOCC1
Show InChI InChI=1S/C31H36N8O5/c1-43-31(42)38-13-10-25(11-14-38)39-29-26(20-32-39)28(37-15-18-44-19-16-37)35-27(36-29)22-4-8-24(9-5-22)34-30(41)33-23-6-2-21(3-7-23)12-17-40/h2-9,20,25,40H,10-19H2,1H3,(H2,33,34,41)
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n/an/a 0.100n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human mTOR (1360-2549 amino acids) expressed in HEK293 cells


J Med Chem 52: 8010-24 (2009)


Article DOI: 10.1021/jm9013828
BindingDB Entry DOI: 10.7270/Q28W3DGF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50300067
PNG
(CHEMBL573157 | methyl 4-(4-(8-oxa-3-azabicyclo[3.2...)
Show SMILES COC(=O)N1CCC(CC1)n1ncc2c(nc(nc12)-c1ccc(NC(=O)Nc2cccnc2)cc1)N1CC2CCC(C1)O2
Show InChI InChI=1S/C30H33N9O4/c1-42-30(41)37-13-10-22(11-14-37)39-28-25(16-32-39)27(38-17-23-8-9-24(18-38)43-23)35-26(36-28)19-4-6-20(7-5-19)33-29(40)34-21-3-2-12-31-15-21/h2-7,12,15-16,22-24H,8-11,13-14,17-18H2,1H3,(H2,33,34,40)
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n/an/a 0.110n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Flag-tagged human mTOR by DELFIA method


J Med Chem 52: 7942-5 (2009)


Article DOI: 10.1021/jm901415x
BindingDB Entry DOI: 10.7270/Q2WM1DGH
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50306624
PNG
(1-(4-(4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-is...)
Show SMILES CNC(=O)Nc1ccc(cc1)-c1nc(N2CC3CCC(C2)O3)c2cnn(C(C)C)c2n1
Show InChI InChI=1S/C22H27N7O2/c1-13(2)29-21-18(10-24-29)20(28-11-16-8-9-17(12-28)31-16)26-19(27-21)14-4-6-15(7-5-14)25-22(30)23-3/h4-7,10,13,16-17H,8-9,11-12H2,1-3H3,(H2,23,25,30)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of mTOR


Bioorg Med Chem Lett 20: 1440-4 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.086
BindingDB Entry DOI: 10.7270/Q2S46S2T
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50306640
PNG
(1-(4-(4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(1...)
Show SMILES O=C(Nc1ccc(cc1)-c1nc(N2CC3CCC(C2)O3)c2cnn(C3CCC4(CC3)OCCO4)c2n1)Nc1cccnc1
Show InChI InChI=1S/C31H34N8O4/c40-30(35-22-2-1-13-32-16-22)34-21-5-3-20(4-6-21)27-36-28(38-18-24-7-8-25(19-38)43-24)26-17-33-39(29(26)37-27)23-9-11-31(12-10-23)41-14-15-42-31/h1-6,13,16-17,23-25H,7-12,14-15,18-19H2,(H2,34,35,40)
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n/an/a 0.120n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of mTOR


Bioorg Med Chem Lett 20: 1440-4 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.086
BindingDB Entry DOI: 10.7270/Q2S46S2T
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50306639
PNG
(1-(4-(4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(1...)
Show SMILES O=C(Nc1ccncc1)Nc1ccc(cc1)-c1nc(N2CC3CCC(C2)O3)c2cnn(C3CCC4(CC3)OCCO4)c2n1
Show InChI InChI=1S/C31H34N8O4/c40-30(35-22-9-13-32-14-10-22)34-21-3-1-20(2-4-21)27-36-28(38-18-24-5-6-25(19-38)43-24)26-17-33-39(29(26)37-27)23-7-11-31(12-8-23)41-15-16-42-31/h1-4,9-10,13-14,17,23-25H,5-8,11-12,15-16,18-19H2,(H2,32,34,35,40)
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n/an/a 0.120n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of mTOR


Bioorg Med Chem Lett 20: 1440-4 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.086
BindingDB Entry DOI: 10.7270/Q2S46S2T
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50300072
PNG
(CHEMBL573202 | methyl 4-(4-(3-oxa-8-azabicyclo[3.2...)
Show SMILES COC(=O)N1CCC(CC1)n1ncc2c(nc(nc12)-c1ccc(NC(=O)Nc2cccnc2)cc1)N1C2CCC1COC2
Show InChI InChI=1S/C30H33N9O4/c1-42-30(41)37-13-10-22(11-14-37)39-28-25(16-32-39)27(38-23-8-9-24(38)18-43-17-23)35-26(36-28)19-4-6-20(7-5-19)33-29(40)34-21-3-2-12-31-15-21/h2-7,12,15-16,22-24H,8-11,13-14,17-18H2,1H3,(H2,33,34,40)
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n/an/a 0.160n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Flag-tagged human mTOR by DELFIA method


J Med Chem 52: 7942-5 (2009)


Article DOI: 10.1021/jm901415x
BindingDB Entry DOI: 10.7270/Q2WM1DGH
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50306638
PNG
(1-(4-(4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(1...)
Show SMILES O=C(Nc1ccccc1)Nc1ccc(cc1)-c1nc(N2CC3CCC(C2)O3)c2cnn(C3CCC4(CC3)OCCO4)c2n1
Show InChI InChI=1S/C32H35N7O4/c40-31(34-22-4-2-1-3-5-22)35-23-8-6-21(7-9-23)28-36-29(38-19-25-10-11-26(20-38)43-25)27-18-33-39(30(27)37-28)24-12-14-32(15-13-24)41-16-17-42-32/h1-9,18,24-26H,10-17,19-20H2,(H2,34,35,40)
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n/an/a 0.160n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of mTOR


Bioorg Med Chem Lett 20: 1440-4 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.086
BindingDB Entry DOI: 10.7270/Q2S46S2T
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50300077
PNG
(CHEMBL578645 | ethyl 4-(6-(4-(3-ethylureido)phenyl...)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc(N2CCOCC2)c2cnn(C3CCN(CC3)C(=O)OCC)c2n1
Show InChI InChI=1S/C26H34N8O4/c1-3-27-25(35)29-19-7-5-18(6-8-19)22-30-23(32-13-15-37-16-14-32)21-17-28-34(24(21)31-22)20-9-11-33(12-10-20)26(36)38-4-2/h5-8,17,20H,3-4,9-16H2,1-2H3,(H2,27,29,35)
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n/an/a 0.170n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Flag-tagged human mTOR by DELFIA method


J Med Chem 52: 7942-5 (2009)


Article DOI: 10.1021/jm901415x
BindingDB Entry DOI: 10.7270/Q2WM1DGH
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50300070
PNG
(1-(4-(4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2...)
Show SMILES FC(F)(F)Cn1ncc2c(nc(nc12)-c1ccc(NC(=O)Nc2cccnc2)cc1)N1CC2CCC(C1)O2
Show InChI InChI=1S/C25H23F3N8O2/c26-25(27,28)14-36-23-20(11-30-36)22(35-12-18-7-8-19(13-35)38-18)33-21(34-23)15-3-5-16(6-4-15)31-24(37)32-17-2-1-9-29-10-17/h1-6,9-11,18-19H,7-8,12-14H2,(H2,31,32,37)
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n/an/a 0.190n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Flag-tagged human mTOR by DELFIA method


J Med Chem 52: 7942-5 (2009)


Article DOI: 10.1021/jm901415x
BindingDB Entry DOI: 10.7270/Q2WM1DGH
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50306620
PNG
(CHEMBL606423 | isopropyl 4-(4-(8-oxa-3-azabicyclo[...)
Show SMILES CNC(=O)Nc1ccc(cc1)-c1nc(N2CC3CCC(C2)O3)c2cnn(C3CCN(CC3)C(=O)OC(C)C)c2n1
Show InChI InChI=1S/C28H36N8O4/c1-17(2)39-28(38)34-12-10-20(11-13-34)36-26-23(14-30-36)25(35-15-21-8-9-22(16-35)40-21)32-24(33-26)18-4-6-19(7-5-18)31-27(37)29-3/h4-7,14,17,20-22H,8-13,15-16H2,1-3H3,(H2,29,31,37)
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n/an/a 0.190n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of mTOR


Bioorg Med Chem Lett 20: 1440-4 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.086
BindingDB Entry DOI: 10.7270/Q2S46S2T
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50349619
PNG
(CHEMBL1808977)
Show SMILES CN(C)CCN(C)C(=O)c1ccc(NC(=O)Nc2ccc(cc2)-c2nc(O[C@H]3CCOC3)nc(n2)N2CCOCC2)cc1 |r|
Show InChI InChI=1S/C30H38N8O5/c1-36(2)13-14-37(3)27(39)22-6-10-24(11-7-22)32-29(40)31-23-8-4-21(5-9-23)26-33-28(38-15-18-41-19-16-38)35-30(34-26)43-25-12-17-42-20-25/h4-11,25H,12-20H2,1-3H3,(H2,31,32,40)/t25-/m0/s1
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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
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM35592
PNG
(pyrazolo pyrimidine, 24)
Show SMILES COC(=O)N1CCC(CC1)n1ncc2c(nc(nc12)-c1ccc(NC(=O)Nc2cccnc2)cc1)N1CCOCC1
Show InChI InChI=1S/C28H31N9O4/c1-40-28(39)36-11-8-22(9-12-36)37-26-23(18-30-37)25(35-13-15-41-16-14-35)33-24(34-26)19-4-6-20(7-5-19)31-27(38)32-21-3-2-10-29-17-21/h2-7,10,17-18,22H,8-9,11-16H2,1H3,(H2,31,32,38)
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Wyeth Research



Assay Description
The enzyme was assayed in DELFIA format using purified FLAG-TOR in kinase buffer containing ATP and His6-S6K in the presence of inhibitor compounds. ...


J Med Chem 52: 5013-6 (2009)


Article DOI: 10.1021/jm900851f
BindingDB Entry DOI: 10.7270/Q2SJ1HZD
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50316255
PNG
(CHEMBL1095932 | Isopropyl 4-(6-(4-(3-Methylureido)...)
Show SMILES CNC(=O)Nc1ccc(cc1)-c1nc(N2CCOCC2)c2cnn(C3CCN(CC3)C(=O)OC(C)C)c2n1
Show InChI InChI=1S/C26H34N8O4/c1-17(2)38-26(36)33-10-8-20(9-11-33)34-24-21(16-28-34)23(32-12-14-37-15-13-32)30-22(31-24)18-4-6-19(7-5-18)29-25(35)27-3/h4-7,16-17,20H,8-15H2,1-3H3,(H2,27,29,35)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human mTOR (1360-2549 amino acids) expressed in HEK293 cells


J Med Chem 52: 8010-24 (2009)


Article DOI: 10.1021/jm9013828
BindingDB Entry DOI: 10.7270/Q28W3DGF
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50320097
PNG
(1-(2-((5-methoxy-2-(1,3,5-trimethyl-1H-pyrazol-4-y...)
Show SMILES COc1ccc2[nH]c(c(\C=C3\Oc4ccc(NC(=O)Nc5ccc(cc5)C(=O)N5CCOCC5)cc4C3=O)c2c1)-c1c(C)nn(C)c1C |(-2.53,-10.46,;-2.53,-12,;-1.2,-12.77,;-1.2,-14.32,;.14,-15.09,;1.47,-14.31,;2.94,-14.78,;3.85,-13.53,;2.94,-12.28,;3.54,-10.86,;2.77,-9.53,;3.4,-8.12,;2.25,-7.1,;2.25,-5.57,;.92,-4.79,;-.41,-5.57,;-1.75,-4.8,;-1.76,-3.26,;-.43,-2.49,;-3.1,-2.5,;-3.11,-.97,;-1.78,-.2,;-1.79,1.34,;-3.12,2.1,;-4.45,1.31,;-4.44,-.22,;-3.14,3.63,;-1.81,4.41,;-4.47,4.39,;-4.48,5.92,;-5.81,6.68,;-7.13,5.91,;-7.13,4.37,;-5.79,3.61,;-.41,-7.11,;.92,-7.86,;1.24,-9.37,;.21,-10.52,;1.47,-12.77,;.14,-12,;5.39,-13.53,;6.29,-14.78,;5.81,-16.25,;7.75,-14.31,;7.75,-12.77,;9,-11.86,;6.29,-12.29,;5.81,-10.82,)|
Show InChI InChI=1S/C36H34N6O6/c1-20-32(21(2)41(3)40-20)33-27(26-18-25(46-4)10-11-29(26)39-33)19-31-34(43)28-17-24(9-12-30(28)48-31)38-36(45)37-23-7-5-22(6-8-23)35(44)42-13-15-47-16-14-42/h5-12,17-19,39H,13-16H2,1-4H3,(H2,37,38,45)/b31-19+
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n/an/a 0.200n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha


Bioorg Med Chem Lett 20: 3526-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.139
BindingDB Entry DOI: 10.7270/Q2FQ9WSC
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50300075
PNG
(1-(4-(4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2...)
Show SMILES FC(F)(F)Cn1ncc2c(nc(nc12)-c1ccc(NC(=O)Nc2cccnc2)cc1)N1C2CCC1COC2
Show InChI InChI=1S/C25H23F3N8O2/c26-25(27,28)14-35-22-20(11-30-35)23(36-18-7-8-19(36)13-38-12-18)34-21(33-22)15-3-5-16(6-4-15)31-24(37)32-17-2-1-9-29-10-17/h1-6,9-11,18-19H,7-8,12-14H2,(H2,31,32,37)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Flag-tagged human mTOR by DELFIA method


J Med Chem 52: 7942-5 (2009)


Article DOI: 10.1021/jm901415x
BindingDB Entry DOI: 10.7270/Q2WM1DGH
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50320101
PNG
(CHEMBL1082621 | N-(2-(dimethylamino)ethyl)-4-(3-(2...)
Show SMILES COc1cc(F)c2[nH]c(c(\C=C3\Oc4ccc(NC(=O)Nc5ccc(cc5)C(=O)N(C)CCN(C)C)cc4C3=O)c2c1)-c1c(C)nn(C)c1C |(16.64,-8.95,;16.64,-10.49,;17.98,-11.27,;17.98,-12.81,;19.32,-13.58,;19.32,-15.12,;20.65,-12.81,;22.12,-13.28,;23.02,-12.03,;22.12,-10.78,;22.71,-9.36,;21.95,-8.02,;22.57,-6.62,;21.42,-5.6,;21.42,-4.06,;20.1,-3.29,;18.76,-4.07,;17.42,-3.3,;17.42,-1.76,;18.75,-.99,;16.08,-1,;16.07,.53,;17.4,1.31,;17.39,2.84,;16.05,3.6,;14.73,2.81,;14.74,1.29,;16.04,5.13,;17.36,5.91,;14.71,5.89,;14.69,7.42,;13.38,5.11,;12.05,5.87,;10.73,5.09,;9.39,5.85,;10.74,3.56,;18.77,-5.6,;20.1,-6.36,;20.42,-7.87,;19.38,-9.02,;20.65,-11.26,;19.31,-10.49,;24.56,-12.03,;25.46,-13.28,;24.99,-14.74,;26.93,-12.8,;26.93,-11.26,;28.18,-10.35,;25.46,-10.78,;24.99,-9.32,)|
Show InChI InChI=1S/C37H38FN7O5/c1-20-32(21(2)45(6)42-20)34-27(26-17-25(49-7)18-29(38)33(26)41-34)19-31-35(46)28-16-24(12-13-30(28)50-31)40-37(48)39-23-10-8-22(9-11-23)36(47)44(5)15-14-43(3)4/h8-13,16-19,41H,14-15H2,1-7H3,(H2,39,40,48)/b31-19+
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha


Bioorg Med Chem Lett 20: 3526-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.139
BindingDB Entry DOI: 10.7270/Q2FQ9WSC
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM35592
PNG
(pyrazolo pyrimidine, 24)
Show SMILES COC(=O)N1CCC(CC1)n1ncc2c(nc(nc12)-c1ccc(NC(=O)Nc2cccnc2)cc1)N1CCOCC1
Show InChI InChI=1S/C28H31N9O4/c1-40-28(39)36-11-8-22(9-12-36)37-26-23(18-30-37)25(35-13-15-41-16-14-35)33-24(34-26)19-4-6-20(7-5-19)31-27(38)32-21-3-2-10-29-17-21/h2-7,10,17-18,22H,8-9,11-16H2,1H3,(H2,31,32,38)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Flag-tagged human mTOR by DELFIA method


J Med Chem 52: 7942-5 (2009)


Article DOI: 10.1021/jm901415x
BindingDB Entry DOI: 10.7270/Q2WM1DGH
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50300071
PNG
(CHEMBL577137 | methyl 4-(4-(8-oxa-3-azabicyclo[3.2...)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc(N2CC3CCC(C2)O3)c2cnn(C3CCN(CC3)C(=O)OC)c2n1
Show InChI InChI=1S/C27H34N8O4/c1-3-28-26(36)30-18-6-4-17(5-7-18)23-31-24(34-15-20-8-9-21(16-34)39-20)22-14-29-35(25(22)32-23)19-10-12-33(13-11-19)27(37)38-2/h4-7,14,19-21H,3,8-13,15-16H2,1-2H3,(H2,28,30,36)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Flag-tagged human mTOR by DELFIA method


J Med Chem 52: 7942-5 (2009)


Article DOI: 10.1021/jm901415x
BindingDB Entry DOI: 10.7270/Q2WM1DGH
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50320098
PNG
(1-(2-((5-methoxy-2-(1,3,5-trimethyl-1H-pyrazol-4-y...)
Show SMILES COc1ccc2[nH]c(c(\C=C3\Oc4ccc(NC(=O)Nc5ccc(cc5)C(=O)N5CCN(C)CC5)cc4C3=O)c2c1)-c1c(C)nn(C)c1C |(-2.98,-34.6,;-2.98,-36.14,;-1.64,-36.92,;-1.65,-38.46,;-.31,-39.23,;1.02,-38.45,;2.49,-38.93,;3.4,-37.68,;2.49,-36.43,;3.09,-35.01,;2.32,-33.67,;2.95,-32.27,;1.8,-31.25,;1.8,-29.71,;.47,-28.94,;-.86,-29.72,;-2.2,-28.95,;-2.21,-27.41,;-.87,-26.64,;-3.55,-26.65,;-3.56,-25.12,;-2.23,-24.34,;-2.24,-22.81,;-3.57,-22.05,;-4.9,-22.84,;-4.88,-24.36,;-3.58,-20.52,;-2.26,-19.74,;-4.92,-19.76,;-4.92,-18.23,;-6.25,-17.48,;-7.57,-18.25,;-8.9,-17.49,;-7.56,-19.78,;-6.23,-20.55,;-.85,-31.25,;.47,-32.01,;.79,-33.52,;-.24,-34.67,;1.02,-36.91,;-.31,-36.14,;4.94,-37.68,;5.84,-38.93,;5.36,-40.39,;7.3,-38.45,;7.3,-36.91,;8.55,-36,;5.84,-36.43,;5.36,-34.96,)|
Show InChI InChI=1S/C37H37N7O5/c1-21-33(22(2)43(4)41-21)34-28(27-19-26(48-5)11-12-30(27)40-34)20-32-35(45)29-18-25(10-13-31(29)49-32)39-37(47)38-24-8-6-23(7-9-24)36(46)44-16-14-42(3)15-17-44/h6-13,18-20,40H,14-17H2,1-5H3,(H2,38,39,47)/b32-20+
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha


Bioorg Med Chem Lett 20: 3526-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.139
BindingDB Entry DOI: 10.7270/Q2FQ9WSC
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50306633
PNG
(1-(4-(4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(1...)
Show SMILES CNC(=O)Nc1ccc(cc1)-c1nc(N2CC3CCC(C2)O3)c2cnn(C3CCC4(CC3)OCCO4)c2n1
Show InChI InChI=1S/C27H33N7O4/c1-28-26(35)30-18-4-2-17(3-5-18)23-31-24(33-15-20-6-7-21(16-33)38-20)22-14-29-34(25(22)32-23)19-8-10-27(11-9-19)36-12-13-37-27/h2-5,14,19-21H,6-13,15-16H2,1H3,(H2,28,30,35)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of mTOR


Bioorg Med Chem Lett 20: 1440-4 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.086
BindingDB Entry DOI: 10.7270/Q2S46S2T
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50300066
PNG
(CHEMBL568259 | methyl 4-(4-(8-oxa-3-azabicyclo[3.2...)
Show SMILES CNC(=O)Nc1ccc(cc1)-c1nc(N2CC3CCC(C2)O3)c2cnn(C3CCN(CC3)C(=O)OC)c2n1
Show InChI InChI=1S/C26H32N8O4/c1-27-25(35)29-17-5-3-16(4-6-17)22-30-23(33-14-19-7-8-20(15-33)38-19)21-13-28-34(24(21)31-22)18-9-11-32(12-10-18)26(36)37-2/h3-6,13,18-20H,7-12,14-15H2,1-2H3,(H2,27,29,35)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of mTOR


Bioorg Med Chem Lett 20: 1440-4 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.086
BindingDB Entry DOI: 10.7270/Q2S46S2T
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50306627
PNG
(1-(4-(4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(4...)
Show SMILES CNC(=O)Nc1ccc(cc1)-c1nc(N2CC3CCC(C2)O3)c2cnn(C3CCC(=O)CC3)c2n1
Show InChI InChI=1S/C25H29N7O3/c1-26-25(34)28-16-4-2-15(3-5-16)22-29-23(31-13-19-10-11-20(14-31)35-19)21-12-27-32(24(21)30-22)17-6-8-18(33)9-7-17/h2-5,12,17,19-20H,6-11,13-14H2,1H3,(H2,26,28,34)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of mTOR


Bioorg Med Chem Lett 20: 1440-4 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.086
BindingDB Entry DOI: 10.7270/Q2S46S2T
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50300078
PNG
(CHEMBL574012 | methyl 4-(4-(3-oxa-8-azabicyclo[3.2...)
Show SMILES CNC(=O)Nc1ccc(cc1)-c1nc(N2C3CCC2COC3)c2cnn(C3CCN(CC3)C(=O)OC)c2n1
Show InChI InChI=1S/C26H32N8O4/c1-27-25(35)29-17-5-3-16(4-6-17)22-30-23(33-19-7-8-20(33)15-38-14-19)21-13-28-34(24(21)31-22)18-9-11-32(12-10-18)26(36)37-2/h3-6,13,18-20H,7-12,14-15H2,1-2H3,(H2,27,29,35)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Flag-tagged human mTOR by DELFIA method


J Med Chem 52: 7942-5 (2009)


Article DOI: 10.1021/jm901415x
BindingDB Entry DOI: 10.7270/Q2WM1DGH
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50306637
PNG
(1-(4-(4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(1...)
Show SMILES O=C(NC1CC1)Nc1ccc(cc1)-c1nc(N2CC3CCC(C2)O3)c2cnn(C3CCC4(CC3)OCCO4)c2n1
Show InChI InChI=1S/C29H35N7O4/c37-28(32-20-5-6-20)31-19-3-1-18(2-4-19)25-33-26(35-16-22-7-8-23(17-35)40-22)24-15-30-36(27(24)34-25)21-9-11-29(12-10-21)38-13-14-39-29/h1-4,15,20-23H,5-14,16-17H2,(H2,31,32,37)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of mTOR


Bioorg Med Chem Lett 20: 1440-4 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.086
BindingDB Entry DOI: 10.7270/Q2S46S2T
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50300066
PNG
(CHEMBL568259 | methyl 4-(4-(8-oxa-3-azabicyclo[3.2...)
Show SMILES CNC(=O)Nc1ccc(cc1)-c1nc(N2CC3CCC(C2)O3)c2cnn(C3CCN(CC3)C(=O)OC)c2n1
Show InChI InChI=1S/C26H32N8O4/c1-27-25(35)29-17-5-3-16(4-6-17)22-30-23(33-14-19-7-8-20(15-33)38-19)21-13-28-34(24(21)31-22)18-9-11-32(12-10-18)26(36)37-2/h3-6,13,18-20H,7-12,14-15H2,1-2H3,(H2,27,29,35)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Flag-tagged human mTOR by DELFIA method


J Med Chem 52: 7942-5 (2009)


Article DOI: 10.1021/jm901415x
BindingDB Entry DOI: 10.7270/Q2WM1DGH
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50306636
PNG
(1-(4-(4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(1...)
Show SMILES FCCNC(=O)Nc1ccc(cc1)-c1nc(N2CC3CCC(C2)O3)c2cnn(C3CCC4(CC3)OCCO4)c2n1
Show InChI InChI=1S/C28H34FN7O4/c29-11-12-30-27(37)32-19-3-1-18(2-4-19)24-33-25(35-16-21-5-6-22(17-35)40-21)23-15-31-36(26(23)34-24)20-7-9-28(10-8-20)38-13-14-39-28/h1-4,15,20-22H,5-14,16-17H2,(H2,30,32,37)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of mTOR


Bioorg Med Chem Lett 20: 1440-4 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.086
BindingDB Entry DOI: 10.7270/Q2S46S2T
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50300074
PNG
(1-(4-(4-morpholino-1-(2,2,2-trifluoroethyl)-1H-pyr...)
Show SMILES FC(F)(F)Cn1ncc2c(nc(nc12)-c1ccc(NC(=O)Nc2cccnc2)cc1)N1CCOCC1
Show InChI InChI=1S/C23H21F3N8O2/c24-23(25,26)14-34-21-18(13-28-34)20(33-8-10-36-11-9-33)31-19(32-21)15-3-5-16(6-4-15)29-22(35)30-17-2-1-7-27-12-17/h1-7,12-13H,8-11,14H2,(H2,29,30,35)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Flag-tagged human mTOR by DELFIA method


J Med Chem 52: 7942-5 (2009)


Article DOI: 10.1021/jm901415x
BindingDB Entry DOI: 10.7270/Q2WM1DGH
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50300069
PNG
(1-(4-(4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2...)
Show SMILES FCCNC(=O)Nc1ccc(cc1)-c1nc(N2CC3CCC(C2)O3)c2cnn(CC(F)(F)F)c2n1
Show InChI InChI=1S/C22H23F4N7O2/c23-7-8-27-21(34)29-14-3-1-13(2-4-14)18-30-19(32-10-15-5-6-16(11-32)35-15)17-9-28-33(20(17)31-18)12-22(24,25)26/h1-4,9,15-16H,5-8,10-12H2,(H2,27,29,34)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Flag-tagged human mTOR by DELFIA method


J Med Chem 52: 7942-5 (2009)


Article DOI: 10.1021/jm901415x
BindingDB Entry DOI: 10.7270/Q2WM1DGH
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50306628
PNG
(CHEMBL610630 | trans-1-(4-(4-(8-oxa-3-azabicyclo[3...)
Show SMILES CNC(=O)Nc1ccc(cc1)-c1nc(N2CC3CCC(C2)O3)c2cnn([C@H]3CC[C@H](O)CC3)c2n1 |r,wU:26.28,wD:29.32,(3.02,-14.8,;4.36,-15.56,;5.68,-14.79,;5.68,-13.25,;7.02,-15.55,;8.35,-14.78,;8.35,-13.24,;9.67,-12.47,;11.01,-13.24,;11.01,-14.77,;9.69,-15.55,;12.33,-12.47,;12.33,-10.92,;13.67,-10.15,;13.67,-8.59,;12.33,-7.83,;12.33,-6.27,;12.92,-4.89,;14.43,-4.89,;15.02,-6.27,;15.02,-7.83,;13.67,-5.5,;15.02,-10.92,;16.48,-10.43,;17.4,-11.68,;16.49,-12.93,;16.97,-14.39,;18.51,-14.4,;19.27,-15.74,;18.48,-17.07,;19.24,-18.41,;16.94,-17.05,;16.19,-15.72,;15.02,-12.46,;13.67,-13.24,)|
Show InChI InChI=1S/C25H31N7O3/c1-26-25(34)28-16-4-2-15(3-5-16)22-29-23(31-13-19-10-11-20(14-31)35-19)21-12-27-32(24(21)30-22)17-6-8-18(33)9-7-17/h2-5,12,17-20,33H,6-11,13-14H2,1H3,(H2,26,28,34)/t17-,18-,19?,20?
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n/an/a 0.240n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of mTOR


Bioorg Med Chem Lett 20: 1440-4 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.086
BindingDB Entry DOI: 10.7270/Q2S46S2T
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50306635
PNG
(1-(4-(4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(1...)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc(N2CC3CCC(C2)O3)c2cnn(C3CCC4(CC3)OCCO4)c2n1
Show InChI InChI=1S/C28H35N7O4/c1-2-29-27(36)31-19-5-3-18(4-6-19)24-32-25(34-16-21-7-8-22(17-34)39-21)23-15-30-35(26(23)33-24)20-9-11-28(12-10-20)37-13-14-38-28/h3-6,15,20-22H,2,7-14,16-17H2,1H3,(H2,29,31,36)
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n/an/a 0.260n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of mTOR


Bioorg Med Chem Lett 20: 1440-4 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.086
BindingDB Entry DOI: 10.7270/Q2S46S2T
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50306621
PNG
(CHEMBL600084 | tert-butyl 4-(4-(8-oxa-3-azabicyclo...)
Show SMILES CNC(=O)Nc1ccc(cc1)-c1nc(N2CC3CCC(C2)O3)c2cnn(C3CCN(CC3)C(=O)OC(C)(C)C)c2n1
Show InChI InChI=1S/C29H38N8O4/c1-29(2,3)41-28(39)35-13-11-20(12-14-35)37-26-23(15-31-37)25(36-16-21-9-10-22(17-36)40-21)33-24(34-26)18-5-7-19(8-6-18)32-27(38)30-4/h5-8,15,20-22H,9-14,16-17H2,1-4H3,(H2,30,32,38)
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n/an/a 0.260n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of mTOR


Bioorg Med Chem Lett 20: 1440-4 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.086
BindingDB Entry DOI: 10.7270/Q2S46S2T
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50300080
PNG
((R)-ethyl 4-(4-(3-methylmorpholino)-6-(4-(3-pyridi...)
Show SMILES CCOC(=O)N1CCC(CC1)n1ncc2c(nc(nc12)-c1ccc(NC(=O)Nc2ccncc2)cc1)N1CCOC[C@H]1C |r|
Show InChI InChI=1S/C30H35N9O4/c1-3-43-30(41)37-14-10-24(11-15-37)39-28-25(18-32-39)27(38-16-17-42-19-20(38)2)35-26(36-28)21-4-6-22(7-5-21)33-29(40)34-23-8-12-31-13-9-23/h4-9,12-13,18,20,24H,3,10-11,14-17,19H2,1-2H3,(H2,31,33,34,40)/t20-/m1/s1
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n/an/a 0.280n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Flag-tagged human mTOR by DELFIA method


J Med Chem 52: 7942-5 (2009)


Article DOI: 10.1021/jm901415x
BindingDB Entry DOI: 10.7270/Q2WM1DGH
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50349632
PNG
(CHEMBL1808990)
Show SMILES O=C(Nc1ccc(cc1)C(=O)NCCN1CCCC1)Nc1ccc(cc1)-c1nc(O[C@H]2CCOC2)nc(n1)N1CCOCC1 |r|
Show InChI InChI=1S/C31H38N8O5/c40-28(32-12-15-38-13-1-2-14-38)23-5-9-25(10-6-23)34-30(41)33-24-7-3-22(4-8-24)27-35-29(39-16-19-42-20-17-39)37-31(36-27)44-26-11-18-43-21-26/h3-10,26H,1-2,11-21H2,(H,32,40)(H2,33,34,41)/t26-/m0/s1
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n/an/a 0.300n/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
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50316256
PNG
(CHEMBL1094981 | isopropyl 4-[6-(4-{[(2-fluoroethyl...)
Show SMILES CC(C)OC(=O)N1CCC(CC1)n1ncc2c(nc(nc12)-c1ccc(NC(=O)NCCF)cc1)N1CCOCC1
Show InChI InChI=1S/C27H35FN8O4/c1-18(2)40-27(38)35-11-7-21(8-12-35)36-25-22(17-30-36)24(34-13-15-39-16-14-34)32-23(33-25)19-3-5-20(6-4-19)31-26(37)29-10-9-28/h3-6,17-18,21H,7-16H2,1-2H3,(H2,29,31,37)
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n/an/a 0.300n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human mTOR (1360-2549 amino acids) expressed in HEK293 cells


J Med Chem 52: 8010-24 (2009)


Article DOI: 10.1021/jm9013828
BindingDB Entry DOI: 10.7270/Q28W3DGF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM35594
PNG
(pyrazolo pyrimidine, 27)
Show SMILES COC(=O)N1CCC(CC1)n1ncc2c(nc(nc12)-c1ccc(NC(=O)Nc2ccc(cc2)N2CCN(C)CC2)cc1)N1CCOCC1
Show InChI InChI=1S/C34H42N10O4/c1-40-15-17-41(18-16-40)27-9-7-26(8-10-27)37-33(45)36-25-5-3-24(4-6-25)30-38-31(42-19-21-48-22-20-42)29-23-35-44(32(29)39-30)28-11-13-43(14-12-28)34(46)47-2/h3-10,23,28H,11-22H2,1-2H3,(H2,36,37,45)
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n/an/a 0.300n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human mTOR (1360-2549 amino acids) expressed in HEK293 cells


J Med Chem 52: 8010-24 (2009)


Article DOI: 10.1021/jm9013828
BindingDB Entry DOI: 10.7270/Q28W3DGF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50316257
PNG
(1-{4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-yl-...)
Show SMILES OCCNC(=O)Nc1ccc(cc1)-c1nc(N2CCOCC2)c2cnn(C3CCN(Cc4ccccc4)CC3)c2n1
Show InChI InChI=1S/C30H36N8O3/c39-17-12-31-30(40)33-24-8-6-23(7-9-24)27-34-28(37-15-18-41-19-16-37)26-20-32-38(29(26)35-27)25-10-13-36(14-11-25)21-22-4-2-1-3-5-22/h1-9,20,25,39H,10-19,21H2,(H2,31,33,40)
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n/an/a 0.300n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human mTOR (1360-2549 amino acids) expressed in HEK293 cells


J Med Chem 52: 8010-24 (2009)


Article DOI: 10.1021/jm9013828
BindingDB Entry DOI: 10.7270/Q28W3DGF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50306629
PNG
(CHEMBL606621 | cis-1-(4-(4-(8-oxa-3-azabicyclo[3.2...)
Show SMILES CNC(=O)Nc1ccc(cc1)-c1nc(N2CC3CCC(C2)O3)c2cnn([C@@H]3CC[C@H](O)CC3)c2n1 |r,wU:26.28,29.32,(3.05,-14.78,;4.38,-15.55,;5.71,-14.77,;5.7,-13.24,;7.04,-15.54,;8.37,-14.77,;8.37,-13.23,;9.7,-12.46,;11.03,-13.23,;11.04,-14.76,;9.71,-15.53,;12.36,-12.45,;12.36,-10.9,;13.7,-10.13,;13.7,-8.58,;12.36,-7.81,;12.36,-6.26,;12.94,-4.86,;14.45,-4.86,;15.04,-6.26,;15.04,-7.81,;13.7,-5.5,;15.04,-10.9,;16.51,-10.42,;17.42,-11.67,;16.52,-12.92,;17,-14.38,;16.19,-15.69,;16.92,-17.04,;18.46,-17.08,;19.19,-18.44,;19.26,-15.77,;18.53,-14.41,;15.04,-12.45,;13.7,-13.22,)|
Show InChI InChI=1S/C25H31N7O3/c1-26-25(34)28-16-4-2-15(3-5-16)22-29-23(31-13-19-10-11-20(14-31)35-19)21-12-27-32(24(21)30-22)17-6-8-18(33)9-7-17/h2-5,12,17-20,33H,6-11,13-14H2,1H3,(H2,26,28,34)/t17-,18+,19?,20?
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n/an/a 0.300n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of mTOR


Bioorg Med Chem Lett 20: 1440-4 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.086
BindingDB Entry DOI: 10.7270/Q2S46S2T
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50320099
PNG
(CHEMBL1082619 | N-(2-(dimethylamino)ethyl)-4-(3-(2...)
Show SMILES COc1ccc2[nH]c(c(\C=C3\Oc4ccc(NC(=O)Nc5ccc(cc5)C(=O)N(C)CCN(C)C)cc4C3=O)c2c1)-c1c(C)nn(C)c1C |(17.28,-35.65,;17.28,-37.19,;18.62,-37.96,;18.61,-39.51,;19.95,-40.28,;21.28,-39.5,;22.75,-39.97,;23.66,-38.72,;22.75,-37.47,;23.35,-36.05,;22.58,-34.72,;23.21,-33.32,;22.06,-32.29,;22.06,-30.76,;20.73,-29.99,;19.4,-30.77,;18.06,-30,;18.05,-28.46,;19.39,-27.68,;16.71,-27.69,;16.7,-26.16,;18.03,-25.39,;18.02,-23.86,;16.69,-23.1,;15.36,-23.88,;15.38,-25.41,;16.67,-21.56,;18,-20.79,;15.34,-20.81,;15.33,-19.27,;14.02,-21.59,;12.68,-20.83,;11.36,-21.61,;10.03,-20.85,;11.38,-23.14,;19.4,-32.3,;20.73,-33.06,;21.05,-34.56,;20.02,-35.71,;21.28,-37.96,;19.95,-37.19,;25.2,-38.72,;26.1,-39.97,;25.62,-41.44,;27.56,-39.5,;27.56,-37.96,;28.81,-37.05,;26.1,-37.48,;25.62,-36.01,)|
Show InChI InChI=1S/C37H39N7O5/c1-21-33(22(2)44(6)41-21)34-28(27-19-26(48-7)13-14-30(27)40-34)20-32-35(45)29-18-25(12-15-31(29)49-32)39-37(47)38-24-10-8-23(9-11-24)36(46)43(5)17-16-42(3)4/h8-15,18-20,40H,16-17H2,1-7H3,(H2,38,39,47)/b32-20+
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n/an/a 0.300n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha


Bioorg Med Chem Lett 20: 3526-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.139
BindingDB Entry DOI: 10.7270/Q2FQ9WSC
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50320101
PNG
(CHEMBL1082621 | N-(2-(dimethylamino)ethyl)-4-(3-(2...)
Show SMILES COc1cc(F)c2[nH]c(c(\C=C3\Oc4ccc(NC(=O)Nc5ccc(cc5)C(=O)N(C)CCN(C)C)cc4C3=O)c2c1)-c1c(C)nn(C)c1C |(16.64,-8.95,;16.64,-10.49,;17.98,-11.27,;17.98,-12.81,;19.32,-13.58,;19.32,-15.12,;20.65,-12.81,;22.12,-13.28,;23.02,-12.03,;22.12,-10.78,;22.71,-9.36,;21.95,-8.02,;22.57,-6.62,;21.42,-5.6,;21.42,-4.06,;20.1,-3.29,;18.76,-4.07,;17.42,-3.3,;17.42,-1.76,;18.75,-.99,;16.08,-1,;16.07,.53,;17.4,1.31,;17.39,2.84,;16.05,3.6,;14.73,2.81,;14.74,1.29,;16.04,5.13,;17.36,5.91,;14.71,5.89,;14.69,7.42,;13.38,5.11,;12.05,5.87,;10.73,5.09,;9.39,5.85,;10.74,3.56,;18.77,-5.6,;20.1,-6.36,;20.42,-7.87,;19.38,-9.02,;20.65,-11.26,;19.31,-10.49,;24.56,-12.03,;25.46,-13.28,;24.99,-14.74,;26.93,-12.8,;26.93,-11.26,;28.18,-10.35,;25.46,-10.78,;24.99,-9.32,)|
Show InChI InChI=1S/C37H38FN7O5/c1-20-32(21(2)45(6)42-20)34-27(26-17-25(49-7)18-29(38)33(26)41-34)19-31-35(46)28-16-24(12-13-30(28)50-31)40-37(48)39-23-10-8-22(9-11-23)36(47)44(5)15-14-43(3)4/h8-13,16-19,41H,14-15H2,1-7H3,(H2,39,40,48)/b31-19+
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n/an/a 0.300n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of mTOR


Bioorg Med Chem Lett 20: 3526-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.139
BindingDB Entry DOI: 10.7270/Q2FQ9WSC
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50349628
PNG
(CHEMBL1808986)
Show SMILES CC(C)Oc1nc(nc(n1)-c1ccc(NC(=O)Nc2ccc(cc2)C(=O)N(C)CCN(C)C)cc1)N1CCOCC1
Show InChI InChI=1S/C29H38N8O4/c1-20(2)41-29-33-25(32-27(34-29)37-16-18-40-19-17-37)21-6-10-23(11-7-21)30-28(39)31-24-12-8-22(9-13-24)26(38)36(5)15-14-35(3)4/h6-13,20H,14-19H2,1-5H3,(H2,30,31,39)
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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
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM35593
PNG
(pyrazolo pyrimidine, 25)
Show SMILES COC(=O)N1CCC(CC1)n1ncc2c(nc(nc12)-c1ccc(NC(=O)Nc2ccncc2)cc1)N1CCOCC1
Show InChI InChI=1S/C28H31N9O4/c1-40-28(39)36-12-8-22(9-13-36)37-26-23(18-30-37)25(35-14-16-41-17-15-35)33-24(34-26)19-2-4-20(5-3-19)31-27(38)32-21-6-10-29-11-7-21/h2-7,10-11,18,22H,8-9,12-17H2,1H3,(H2,29,31,32,38)
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n/an/a 0.300n/an/an/an/a7.423



Wyeth Research



Assay Description
The enzyme was assayed in DELFIA format using purified FLAG-TOR in kinase buffer containing ATP and His6-S6K in the presence of inhibitor compounds. ...


J Med Chem 52: 5013-6 (2009)


Article DOI: 10.1021/jm900851f
BindingDB Entry DOI: 10.7270/Q2SJ1HZD
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50316258
PNG
(CHEMBL1098244 | methyl 4-(6-{4-[(anilinocarbonyl)a...)
Show SMILES COC(=O)N1CCC(CC1)n1ncc2c(nc(nc12)-c1ccc(NC(=O)Nc2ccccc2)cc1)N1CCOCC1
Show InChI InChI=1S/C29H32N8O4/c1-40-29(39)36-13-11-23(12-14-36)37-27-24(19-30-37)26(35-15-17-41-18-16-35)33-25(34-27)20-7-9-22(10-8-20)32-28(38)31-21-5-3-2-4-6-21/h2-10,19,23H,11-18H2,1H3,(H2,31,32,38)
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n/an/a 0.300n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human mTOR (1360-2549 amino acids) expressed in HEK293 cells


J Med Chem 52: 8010-24 (2009)


Article DOI: 10.1021/jm9013828
BindingDB Entry DOI: 10.7270/Q28W3DGF
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50308782
PNG
(4-{3-[4-(3-Isopropyl-7-morpholin-4-yl-3H-[1,2,3]-t...)
Show SMILES CC(C)n1nnc2c(nc(nc12)-c1ccc(NC(=O)Nc2ccc(cc2)C(N)=O)cc1)N1CCOCC1
Show InChI InChI=1S/C25H27N9O3/c1-15(2)34-24-20(31-32-34)23(33-11-13-37-14-12-33)29-22(30-24)17-5-9-19(10-6-17)28-25(36)27-18-7-3-16(4-8-18)21(26)35/h3-10,15H,11-14H2,1-2H3,(H2,26,35)(H2,27,28,36)
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n/an/a 0.310n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of mTOR by DELFIA


J Med Chem 53: 798-810 (2010)


Article DOI: 10.1021/jm9014982
BindingDB Entry DOI: 10.7270/Q2NZ87RZ
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50327426
PNG
(1-(4-(4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-mo...)
Show SMILES OCCc1ccc(NC(=O)Nc2ccc(cc2)-c2nc(nc(n2)N2CCOCC2)N2C3CCC2COC3)cc1
Show InChI InChI=1S/C28H33N7O4/c36-14-11-19-1-5-21(6-2-19)29-28(37)30-22-7-3-20(4-8-22)25-31-26(34-12-15-38-16-13-34)33-27(32-25)35-23-9-10-24(35)18-39-17-23/h1-8,23-24,36H,9-18H2,(H2,29,30,37)
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n/an/a 0.320n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mTOR


Bioorg Med Chem Lett 20: 5869-73 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.104
BindingDB Entry DOI: 10.7270/Q2XP755V
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM35589
PNG
(pyrazolo pyrimidine, 21)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc(N2CCOCC2)c2cnn(C3CCN(CC3)C(=O)OC)c2n1
Show InChI InChI=1S/C25H32N8O4/c1-3-26-24(34)28-18-6-4-17(5-7-18)21-29-22(31-12-14-37-15-13-31)20-16-27-33(23(20)30-21)19-8-10-32(11-9-19)25(35)36-2/h4-7,16,19H,3,8-15H2,1-2H3,(H2,26,28,34)
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n/an/a 0.320n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Flag-tagged human mTOR by DELFIA method


J Med Chem 52: 7942-5 (2009)


Article DOI: 10.1021/jm901415x
BindingDB Entry DOI: 10.7270/Q2WM1DGH
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50308780
PNG
(1-(4-Hydroxymethylphenyl)-3-[4-(3-isopropyl-7-morp...)
Show SMILES CC(C)n1nnc2c(nc(nc12)-c1ccc(NC(=O)Nc2ccc(CO)cc2)cc1)N1CCOCC1
Show InChI InChI=1S/C25H28N8O3/c1-16(2)33-24-21(30-31-33)23(32-11-13-36-14-12-32)28-22(29-24)18-5-9-20(10-6-18)27-25(35)26-19-7-3-17(15-34)4-8-19/h3-10,16,34H,11-15H2,1-2H3,(H2,26,27,35)
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n/an/a 0.320n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of mTOR by DELFIA


J Med Chem 53: 798-810 (2010)


Article DOI: 10.1021/jm9014982
BindingDB Entry DOI: 10.7270/Q2NZ87RZ
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM35589
PNG
(pyrazolo pyrimidine, 21)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc(N2CCOCC2)c2cnn(C3CCN(CC3)C(=O)OC)c2n1
Show InChI InChI=1S/C25H32N8O4/c1-3-26-24(34)28-18-6-4-17(5-7-18)21-29-22(31-12-14-37-15-13-31)20-16-27-33(23(20)30-21)19-8-10-32(11-9-19)25(35)36-2/h4-7,16,19H,3,8-15H2,1-2H3,(H2,26,28,34)
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n/an/a 0.320n/an/an/an/a7.423



Wyeth Research



Assay Description
The enzyme was assayed in DELFIA format using purified FLAG-TOR in kinase buffer containing ATP and His6-S6K in the presence of inhibitor compounds. ...


J Med Chem 52: 5013-6 (2009)


Article DOI: 10.1021/jm900851f
BindingDB Entry DOI: 10.7270/Q2SJ1HZD
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50306631
PNG
(CHEMBL601445 | cis-1-(4-(4-(8-oxa-3-azabicyclo[3.2...)
Show SMILES CNC(=O)Nc1ccc(cc1)-c1nc(N2CC3CCC(C2)O3)c2cnn([C@@H]3CC[C@@H](CC3)OC)c2n1 |r,wU:26.28,29.35,(3.04,-14.26,;4.37,-15.02,;5.7,-14.25,;5.7,-12.71,;7.04,-15.01,;8.37,-14.24,;8.36,-12.7,;9.69,-11.93,;11.03,-12.7,;11.03,-14.23,;9.71,-15.01,;12.35,-11.93,;12.35,-10.38,;13.69,-9.61,;13.69,-8.05,;12.35,-7.28,;12.35,-5.73,;12.94,-4.34,;14.45,-4.34,;15.04,-5.73,;15.04,-7.28,;13.69,-4.96,;15.04,-10.38,;16.5,-9.89,;17.42,-11.14,;16.51,-12.39,;16.99,-13.85,;16.19,-15.17,;16.93,-16.51,;18.47,-16.55,;19.27,-15.23,;18.53,-13.88,;19.21,-17.9,;18.41,-19.22,;15.04,-11.92,;13.69,-12.7,)|
Show InChI InChI=1S/C26H33N7O3/c1-27-26(34)29-17-5-3-16(4-6-17)23-30-24(32-14-20-11-12-21(15-32)36-20)22-13-28-33(25(22)31-23)18-7-9-19(35-2)10-8-18/h3-6,13,18-21H,7-12,14-15H2,1-2H3,(H2,27,29,34)/t18-,19+,20?,21?
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n/an/a 0.330n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of mTOR


Bioorg Med Chem Lett 20: 1440-4 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.086
BindingDB Entry DOI: 10.7270/Q2S46S2T
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM35594
PNG
(pyrazolo pyrimidine, 27)
Show SMILES COC(=O)N1CCC(CC1)n1ncc2c(nc(nc12)-c1ccc(NC(=O)Nc2ccc(cc2)N2CCN(C)CC2)cc1)N1CCOCC1
Show InChI InChI=1S/C34H42N10O4/c1-40-15-17-41(18-16-40)27-9-7-26(8-10-27)37-33(45)36-25-5-3-24(4-6-25)30-38-31(42-19-21-48-22-20-42)29-23-35-44(32(29)39-30)28-11-13-43(14-12-28)34(46)47-2/h3-10,23,28H,11-22H2,1-2H3,(H2,36,37,45)
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n/an/a 0.340n/an/an/an/a7.423



Wyeth Research



Assay Description
The enzyme was assayed in DELFIA format using purified FLAG-TOR in kinase buffer containing ATP and His6-S6K in the presence of inhibitor compounds. ...


J Med Chem 52: 5013-6 (2009)


Article DOI: 10.1021/jm900851f
BindingDB Entry DOI: 10.7270/Q2SJ1HZD
More data for this
Ligand-Target Pair
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