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Compile Data Set for Download or QSAR

Found 707 hits Enz. Inhib. hit(s) with Target = 'Mammalian target of Rapamycin (mTORC1)'   
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
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50030448
PNG
(8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN | CHEMBL269732 ...)
Show SMILES CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC
Show InChI InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1
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n/an/an/a 0.200n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to FK506 binding protein 12 was determined


Bioorg Med Chem Lett 5: 2341-2346 (1995)


Article DOI: 10.1016/0960-894X(95)00404-H
BindingDB Entry DOI: 10.7270/Q2JQ11HB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50030448
PNG
(8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN | CHEMBL269732 ...)
Show SMILES CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC
Show InChI InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1
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n/an/an/a 0.200n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was evaluated for its affinity to the binding domain of immunophilin FK506 binding protein 12


Bioorg Med Chem Lett 3: 1947-1950 (1993)


Article DOI: 10.1016/S0960-894X(01)80992-6
BindingDB Entry DOI: 10.7270/Q2V40V3F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50280857
PNG
((S)-1-[2-((2R,3R,5S,6R)-2-Hydroxy-5-methoxy-6-meth...)
Show SMILES COC[C@H]1O[C@](O)([C@H](C)C[C@@H]1OC)C(=O)C(=O)N1CCCC[C@H]1C(=O)OC\C(C)=C\[C@@H]1CC[C@@H](O)[C@@H](C1)OC
Show InChI InChI=1S/C28H45NO10/c1-17(12-19-9-10-21(30)22(14-19)36-4)15-38-27(33)20-8-6-7-11-29(20)26(32)25(31)28(34)18(2)13-23(37-5)24(39-28)16-35-3/h12,18-24,30,34H,6-11,13-16H2,1-5H3/b17-12+/t18-,19+,20+,21-,22-,23+,24-,28-/m1/s1
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n/an/an/a 10n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was evaluated for its affinity to the binding domain of immunophilin FK506 binding protein 12


Bioorg Med Chem Lett 3: 1947-1950 (1993)


Article DOI: 10.1016/S0960-894X(01)80992-6
BindingDB Entry DOI: 10.7270/Q2V40V3F
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50282695
PNG
((S)-1-[2-((2R,3R,5S,6R)-2-Hydroxy-5-methoxy-6-meth...)
Show SMILES COC[C@H]1O[C@](O)([C@H](C)C[C@@H]1OC)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@@H](CCCC=C)C(\C)=C\[C@@H]1CC[C@@H](O)[C@@H](C1)OC
Show InChI InChI=1S/C33H53NO10/c1-7-8-9-13-26(21(2)17-23-14-15-25(35)27(19-23)41-5)43-32(38)24-12-10-11-16-34(24)31(37)30(36)33(39)22(3)18-28(42-6)29(44-33)20-40-4/h7,17,22-29,35,39H,1,8-16,18-20H2,2-6H3/b21-17+/t22-,23+,24+,25-,26+,27-,28+,29-,33-/m1/s1
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n/an/an/a 10n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability of the compound to displace radiolabelled FK-506 derivative from FK506 binding protein 12


Bioorg Med Chem Lett 4: 1457-1460 (1994)


Article DOI: 10.1016/S0960-894X(01)80513-8
BindingDB Entry DOI: 10.7270/Q26M36R5
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50285471
PNG
((9S,11R,19R,20R,23R)-15-sec-Butyl-9-methoxy-11,14,...)
Show SMILES CCC(C)C1N(C)C(=O)C[C@H](C)C[C@@H](CCSCCC(=O)C(=O)N2CCC[C@H](C2)C(=O)O[C@H](CCc2cccnc2)[C@H](C)CCC1=O)OC
Show InChI InChI=1S/C38H59N3O7S/c1-7-27(3)36-32(42)14-12-28(4)34(15-13-29-10-8-18-39-24-29)48-38(46)30-11-9-19-41(25-30)37(45)33(43)17-21-49-20-16-31(47-6)22-26(2)23-35(44)40(36)5/h8,10,18,24,26-28,30-31,34,36H,7,9,11-17,19-23,25H2,1-6H3/t26-,27?,28-,30-,31-,34-,36?/m1/s1
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n/an/an/a 90n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to FK506 binding protein 12 was determined


Bioorg Med Chem Lett 5: 2341-2346 (1995)


Article DOI: 10.1016/0960-894X(95)00404-H
BindingDB Entry DOI: 10.7270/Q2JQ11HB
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50283509
PNG
((1R,13S,16R,17R,22E)-17,23-dimethyl-21-(prop-2-en-...)
Show SMILES C[C@@H]1CCC(=O)C(CC=C)\C=C(C)\CCCOC(=O)OC(=O)C2CC[C@@H](O2)C(=O)C(=O)C(=O)OC(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]1CCc1cccnc1
Show InChI InChI=1S/C40H48N2O14/c1-4-9-27-22-24(2)10-8-21-52-40(51)56-37(48)32-18-17-31(53-32)33(44)34(45)38(49)55-39(50)35(46)42-20-6-5-12-28(42)36(47)54-30(25(3)13-15-29(27)43)16-14-26-11-7-19-41-23-26/h4,7,11,19,22-23,25,27-28,30-32H,1,5-6,8-10,12-18,20-21H2,2-3H3/b24-22+/t25-,27?,28+,30-,31-,32?/m1/s1
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n/an/an/a 200n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards FK506 binding protein 12 as measured by displacement of a radiolabelled FK506 analogue


Bioorg Med Chem Lett 4: 2507-2510 (1994)


Article DOI: 10.1016/S0960-894X(01)80273-0
BindingDB Entry DOI: 10.7270/Q2ZS2WG1
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50282697
PNG
((S)-1-[2-((2R,3R)-2-Hydroxy-3-methyl-tetrahydro-py...)
Show SMILES CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H](CCCC=C)OC(=O)[C@@H]1CCCCN1C(=O)C(=O)[C@]1(O)OCCC[C@H]1C
Show InChI InChI=1S/C30H47NO8/c1-5-6-7-13-25(20(2)18-22-14-15-24(32)26(19-22)37-4)39-29(35)23-12-8-9-16-31(23)28(34)27(33)30(36)21(3)11-10-17-38-30/h5,18,21-26,32,36H,1,6-17,19H2,2-4H3/b20-18+/t21-,22+,23+,24-,25+,26-,30-/m1/s1
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n/an/an/a 200n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability of the compound to displace radiolabelled FK-506 derivative from FK506 binding protein 12


Bioorg Med Chem Lett 4: 1457-1460 (1994)


Article DOI: 10.1016/S0960-894X(01)80513-8
BindingDB Entry DOI: 10.7270/Q26M36R5
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50285472
PNG
(18-(E)-allyl-11,21-Dihydroxy-23-[2-((R)-4-hydroxy-...)
Show SMILES CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)C[C@H](C)C[C@H](OC)[C@H](O)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC
Show InChI InChI=1S/C44H71NO11/c1-10-13-32-19-26(2)18-27(3)21-39(54-8)41(50)40(55-9)22-28(4)20-37(49)43(51)45-17-12-11-14-33(45)44(52)56-42(30(6)35(47)25-36(32)48)29(5)23-31-15-16-34(46)38(24-31)53-7/h10,19,23,27-28,30-35,38-42,46-47,50H,1,11-18,20-22,24-25H2,2-9H3/b26-19+,29-23+/t27-,28-,30+,31-,32+,33-,34+,35-,38+,39-,40-,41+,42+/m0/s1
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n/an/an/a 320n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to FK506 binding protein 12 was determined


Bioorg Med Chem Lett 5: 2341-2346 (1995)


Article DOI: 10.1016/0960-894X(95)00404-H
BindingDB Entry DOI: 10.7270/Q2JQ11HB
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50285474
PNG
((E)-18-Allyl-11,21-dihydroxy-23-[(E)-2-((R)-4-hydr...)
Show SMILES CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)c2ocnc2[C@H](C)C[C@H](OC)[C@H](O)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)CC(O)[C@H]1C)OC
Show InChI InChI=1S/C45H70N2O11/c1-10-13-32-19-26(2)18-27(3)20-38(55-8)41(51)39(56-9)22-28(4)40-43(57-25-46-40)44(52)47-17-12-11-14-33(47)45(53)58-42(30(6)35(49)24-36(32)50)29(5)21-31-15-16-34(48)37(23-31)54-7/h10,19,21,25,27-28,30-35,37-39,41-42,48-49,51H,1,11-18,20,22-24H2,2-9H3/b26-19+,29-21+/t27-,28+,30+,31-,32+,33-,34+,35?,37+,38-,39-,41+,42+/m0/s1
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n/an/an/a 344n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to FK506 binding protein 12 was determined


Bioorg Med Chem Lett 5: 2341-2346 (1995)


Article DOI: 10.1016/0960-894X(95)00404-H
BindingDB Entry DOI: 10.7270/Q2JQ11HB
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50283511
PNG
((1R,13S,16R,17R,22E)-17,23-dimethyl-21-(prop-2-en-...)
Show SMILES C[C@@H]1CCC(=O)C(CC=C)\C=C(C)\CCOC(=O)OC(=O)C2CC[C@@H](O2)C(=O)C(=O)C(=O)OC(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]1CCc1cccnc1
Show InChI InChI=1S/C39H46N2O14/c1-4-8-26-21-23(2)17-20-51-39(50)55-36(47)31-16-15-30(52-31)32(43)33(44)37(48)54-38(49)34(45)41-19-6-5-10-27(41)35(46)53-29(24(3)11-13-28(26)42)14-12-25-9-7-18-40-22-25/h4,7,9,18,21-22,24,26-27,29-31H,1,5-6,8,10-17,19-20H2,2-3H3/b23-21+/t24-,26?,27+,29-,30-,31?/m1/s1
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n/an/an/a 400n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards FK506 binding protein 12 as measured by displacement of a radiolabelled FK506 analogue


Bioorg Med Chem Lett 4: 2507-2510 (1994)


Article DOI: 10.1016/S0960-894X(01)80273-0
BindingDB Entry DOI: 10.7270/Q2ZS2WG1
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50285473
PNG
((8S,10R,18R,19R,22R)-8-Methoxy-10,13,18-trimethyl-...)
Show SMILES CCCC1N(C)C(=O)C[C@H](C)C[C@@H](CCSCC(=O)C(=O)N2CCC[C@H](C2)C(=O)O[C@H](CCc2cccnc2)[C@H](C)CCC1=O)OC
Show InChI InChI=1S/C36H55N3O7S/c1-6-9-30-31(40)14-12-26(3)33(15-13-27-10-7-17-37-22-27)46-36(44)28-11-8-18-39(23-28)35(43)32(41)24-47-19-16-29(45-5)20-25(2)21-34(42)38(30)4/h7,10,17,22,25-26,28-30,33H,6,8-9,11-16,18-21,23-24H2,1-5H3/t25-,26-,28-,29-,30?,33-/m1/s1
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n/an/an/a 644n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to FK506 binding protein 12 was determined


Bioorg Med Chem Lett 5: 2341-2346 (1995)


Article DOI: 10.1016/0960-894X(95)00404-H
BindingDB Entry DOI: 10.7270/Q2JQ11HB
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50285470
PNG
((9S,11R,19R,20R,23R)-3-Hydroxy-9-methoxy-11,14,19-...)
Show SMILES CCCC1N(C)C(=O)C[C@H](C)C[C@@H](CCS(=O)CCC(O)C(=O)N2CCC[C@H](C2)C(=O)O[C@H](CCc2cccnc2)[C@H](C)CCC1=O)OC
Show InChI InChI=1S/C37H59N3O8S/c1-6-9-31-32(41)14-12-27(3)34(15-13-28-10-7-18-38-24-28)48-37(45)29-11-8-19-40(25-29)36(44)33(42)17-21-49(46)20-16-30(47-5)22-26(2)23-35(43)39(31)4/h7,10,18,24,26-27,29-31,33-34,42H,6,8-9,11-17,19-23,25H2,1-5H3/t26-,27-,29-,30-,31?,33?,34-,49?/m1/s1
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n/an/an/a>1.00E+3n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to FK506 binding protein 12 was determined


Bioorg Med Chem Lett 5: 2341-2346 (1995)


Article DOI: 10.1016/0960-894X(95)00404-H
BindingDB Entry DOI: 10.7270/Q2JQ11HB
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50283512
PNG
((3R,4R,29aS)-4,10-dimethyl-8-(prop-2-en-1-yl)-3-[2...)
Show SMILES C[C@@H]1CCC(=O)C(CC=C)\C=C(C)\CCOC(=O)OC(=O)CCCC(=O)C(=O)OC(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]1CCc1cccnc1
Show InChI InChI=1S/C37H46N2O12/c1-4-9-27-22-24(2)18-21-48-37(47)50-32(42)13-7-12-30(41)35(45)51-36(46)33(43)39-20-6-5-11-28(39)34(44)49-31(25(3)14-16-29(27)40)17-15-26-10-8-19-38-23-26/h4,8,10,19,22-23,25,27-28,31H,1,5-7,9,11-18,20-21H2,2-3H3/b24-22+/t25-,27?,28+,31-/m1/s1
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n/an/an/a 2.00E+3n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards FK506 binding protein 12 as measured by displacement of a radiolabelled FK506 analogue


Bioorg Med Chem Lett 4: 2507-2510 (1994)


Article DOI: 10.1016/S0960-894X(01)80273-0
BindingDB Entry DOI: 10.7270/Q2ZS2WG1
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50228168
PNG
(3-(4-isopropylphenyl)-1-morpholinopropan-1-one | B...)
Show SMILES CC(C)c1ccc(CCC(=O)N2CCOCC2)cc1
Show InChI InChI=1S/C16H23NO2/c1-13(2)15-6-3-14(4-7-15)5-8-16(18)17-9-11-19-12-10-17/h3-4,6-7,13H,5,8-12H2,1-2H3
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n/an/an/a 2.30E+3n/an/an/an/an/a



and University of California at San Diego

Curated by ChEMBL


Assay Description
Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry


J Med Chem 50: 6607-17 (2007)


Article DOI: 10.1021/jm0707424
BindingDB Entry DOI: 10.7270/Q2TT4QPH
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50228101
PNG
(2,2-difluoro-2-(4-isopropylphenylthio)-1-morpholin...)
Show SMILES CC(C)c1ccc(SC(F)(F)C(=O)N2CCOCC2)cc1
Show InChI InChI=1S/C15H19F2NO2S/c1-11(2)12-3-5-13(6-4-12)21-15(16,17)14(19)18-7-9-20-10-8-18/h3-6,11H,7-10H2,1-2H3
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n/an/an/a 2.80E+3n/an/an/an/an/a



and University of California at San Diego

Curated by ChEMBL


Assay Description
Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry


J Med Chem 50: 6607-17 (2007)


Article DOI: 10.1021/jm0707424
BindingDB Entry DOI: 10.7270/Q2TT4QPH
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50149231
PNG
((S)-1-[2-Oxo-2-(3,4,5-trimethoxy-phenyl)-acetyl]-p...)
Show SMILES COC(=O)[C@@H]1CCCCN1C(=O)C(=O)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C18H23NO7/c1-23-13-9-11(10-14(24-2)16(13)25-3)15(20)17(21)19-8-6-5-7-12(19)18(22)26-4/h9-10,12H,5-8H2,1-4H3/t12-/m0/s1
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n/an/an/a 3.00E+3n/an/an/an/an/a



and University of California at San Diego

Curated by ChEMBL


Assay Description
Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry


J Med Chem 50: 6607-17 (2007)


Article DOI: 10.1021/jm0707424
BindingDB Entry DOI: 10.7270/Q2TT4QPH
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50283515
PNG
((1R,13S,16R,17R,22E)-1,17,23-trimethyl-21-(prop-2-...)
Show SMILES C[C@@H]1CCC(=O)C(CC=C)\C=C(C)\CCCOC(=O)OC(=O)C2CC[C@@](C)(O2)C(=O)C(=O)C(=O)OC(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]1CCc1cccnc1
Show InChI InChI=1S/C41H50N2O14/c1-5-10-28-23-25(2)11-9-22-53-40(52)56-37(49)32-18-19-41(4,57-32)34(46)33(45)38(50)55-39(51)35(47)43-21-7-6-13-29(43)36(48)54-31(26(3)14-16-30(28)44)17-15-27-12-8-20-42-24-27/h5,8,12,20,23-24,26,28-29,31-32H,1,6-7,9-11,13-19,21-22H2,2-4H3/b25-23+/t26-,28?,29+,31-,32?,41-/m1/s1
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n/an/an/a 4.00E+3n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards FK506 binding protein 12 as measured by displacement of a radiolabelled FK506 analogue


Bioorg Med Chem Lett 4: 2507-2510 (1994)


Article DOI: 10.1016/S0960-894X(01)80273-0
BindingDB Entry DOI: 10.7270/Q2ZS2WG1
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50283510
PNG
((3R,4R,30aS)-4,10-dimethyl-8-(prop-2-en-1-yl)-3-[2...)
Show SMILES C[C@@H]1CCC(=O)C(CC=C)\C=C(C)\CCOC(=O)OC(=O)CCCCC(=O)C(=O)OC(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]1CCc1cccnc1
Show InChI InChI=1S/C38H48N2O12/c1-4-10-28-23-25(2)19-22-49-38(48)51-33(43)14-6-5-13-31(42)36(46)52-37(47)34(44)40-21-8-7-12-29(40)35(45)50-32(26(3)15-17-30(28)41)18-16-27-11-9-20-39-24-27/h4,9,11,20,23-24,26,28-29,32H,1,5-8,10,12-19,21-22H2,2-3H3/b25-23+/t26-,28?,29+,32-/m1/s1
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n/an/an/a 4.50E+3n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards FK506 binding protein 12 as measured by displacement of a radiolabelled FK506 analogue


Bioorg Med Chem Lett 4: 2507-2510 (1994)


Article DOI: 10.1016/S0960-894X(01)80273-0
BindingDB Entry DOI: 10.7270/Q2ZS2WG1
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50283513
PNG
((3R,4R,28aS)-4,10-dimethyl-8-(prop-2-en-1-yl)-3-[2...)
Show SMILES C[C@@H]1CCC(=O)C(CC=C)\C=C(C)\CCOC(=O)OC(=O)CCC(=O)C(=O)OC(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]1CCc1cccnc1
Show InChI InChI=1S/C36H44N2O12/c1-4-8-26-21-23(2)17-20-47-36(46)49-31(41)16-14-29(40)34(44)50-35(45)32(42)38-19-6-5-10-27(38)33(43)48-30(24(3)11-13-28(26)39)15-12-25-9-7-18-37-22-25/h4,7,9,18,21-22,24,26-27,30H,1,5-6,8,10-17,19-20H2,2-3H3/b23-21+/t24-,26?,27+,30-/m1/s1
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n/an/an/a 5.50E+3n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards FK506 binding protein 12 as measured by displacement of a radiolabelled FK506 analogue


Bioorg Med Chem Lett 4: 2507-2510 (1994)


Article DOI: 10.1016/S0960-894X(01)80273-0
BindingDB Entry DOI: 10.7270/Q2ZS2WG1
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50228139
PNG
(3-(pyridin-3-yl)propyl 4-(2-(4-isopropylphenylthio...)
Show SMILES CC(C)c1ccc(SCC(=O)N2CCOCC2C(=O)OCCCc2cccnc2)cc1
Show InChI InChI=1S/C24H30N2O4S/c1-18(2)20-7-9-21(10-8-20)31-17-23(27)26-12-14-29-16-22(26)24(28)30-13-4-6-19-5-3-11-25-15-19/h3,5,7-11,15,18,22H,4,6,12-14,16-17H2,1-2H3
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n/an/an/a 5.60E+3n/an/an/an/an/a



and University of California at San Diego

Curated by ChEMBL


Assay Description
Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry


J Med Chem 50: 6607-17 (2007)


Article DOI: 10.1021/jm0707424
BindingDB Entry DOI: 10.7270/Q2TT4QPH
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50283514
PNG
((1R,13S,16R,17R,22E)-1,17,23-trimethyl-21-(prop-2-...)
Show SMILES C[C@@H]1CCC(=O)C(CC=C)\C=C(C)\CCOC(=O)OC(=O)C2CC[C@@](C)(O2)C(=O)C(=O)C(=O)OC(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]1CCc1cccnc1
Show InChI InChI=1S/C40H48N2O14/c1-5-9-27-22-24(2)17-21-52-39(51)55-36(48)31-16-18-40(4,56-31)33(45)32(44)37(49)54-38(50)34(46)42-20-7-6-11-28(42)35(47)53-30(25(3)12-14-29(27)43)15-13-26-10-8-19-41-23-26/h5,8,10,19,22-23,25,27-28,30-31H,1,6-7,9,11-18,20-21H2,2-4H3/b24-22+/t25-,27?,28+,30-,31?,40-/m1/s1
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n/an/an/a 8.00E+3n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards FK506 binding protein 12 as measured by displacement of a radiolabelled FK506 analogue


Bioorg Med Chem Lett 4: 2507-2510 (1994)


Article DOI: 10.1016/S0960-894X(01)80273-0
BindingDB Entry DOI: 10.7270/Q2ZS2WG1
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50228150
PNG
(2-(4-chlorophenylthio)-1-morpholinoethanone | CHEM...)
Show SMILES Clc1ccc(SCC(=O)N2CCOCC2)cc1
Show InChI InChI=1S/C12H14ClNO2S/c13-10-1-3-11(4-2-10)17-9-12(15)14-5-7-16-8-6-14/h1-4H,5-9H2
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n/an/an/a 1.50E+4n/an/an/an/an/a



and University of California at San Diego

Curated by ChEMBL


Assay Description
Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry


J Med Chem 50: 6607-17 (2007)


Article DOI: 10.1021/jm0707424
BindingDB Entry DOI: 10.7270/Q2TT4QPH
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50228090
PNG
(1-morpholino-2-(p-tolylthio)ethanone | CHEMBL23638...)
Show SMILES Cc1ccc(SCC(=O)N2CCOCC2)cc1
Show InChI InChI=1S/C13H17NO2S/c1-11-2-4-12(5-3-11)17-10-13(15)14-6-8-16-9-7-14/h2-5H,6-10H2,1H3
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n/an/an/a 1.50E+4n/an/an/an/an/a



and University of California at San Diego

Curated by ChEMBL


Assay Description
Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry


J Med Chem 50: 6607-17 (2007)


Article DOI: 10.1021/jm0707424
BindingDB Entry DOI: 10.7270/Q2TT4QPH
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50228127
PNG
(1-morpholino-2-(phenylthio)ethanone | CHEMBL236971)
Show SMILES O=C(CSc1ccccc1)N1CCOCC1
Show InChI InChI=1S/C12H15NO2S/c14-12(13-6-8-15-9-7-13)10-16-11-4-2-1-3-5-11/h1-5H,6-10H2
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n/an/an/a 1.53E+4n/an/an/an/an/a



and University of California at San Diego

Curated by ChEMBL


Assay Description
Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry


J Med Chem 50: 6607-17 (2007)


Article DOI: 10.1021/jm0707424
BindingDB Entry DOI: 10.7270/Q2TT4QPH
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50282698
PNG
(1-[2-((R)-2-Hydroxy-tetrahydro-pyran-2-yl)-2-oxo-a...)
Show SMILES CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H](CCCC=C)OC(=O)[C@@H]1CCCCN1C(=O)C(=O)[C@@]1(O)CCCCO1
Show InChI InChI=1S/C29H45NO8/c1-4-5-6-12-24(20(2)18-21-13-14-23(31)25(19-21)36-3)38-28(34)22-11-7-9-16-30(22)27(33)26(32)29(35)15-8-10-17-37-29/h4,18,21-25,31,35H,1,5-17,19H2,2-3H3/b20-18+/t21-,22-,23+,24-,25+,29+/m0/s1
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n/an/an/a 2.90E+4n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability of the compound to displace radiolabelled FK-506 derivative from FK506 binding protein 12


Bioorg Med Chem Lett 4: 1457-1460 (1994)


Article DOI: 10.1016/S0960-894X(01)80513-8
BindingDB Entry DOI: 10.7270/Q26M36R5
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50228110
PNG
(3-((4,5-dihydroisoxazol-3-yl)methylthio)-5-methyl-...)
Show SMILES Cc1nnc(SCC2=NOCC2)n1-c1ccccc1
Show InChI InChI=1S/C13H14N4OS/c1-10-14-15-13(19-9-11-7-8-18-16-11)17(10)12-5-3-2-4-6-12/h2-6H,7-9H2,1H3
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n/an/an/a 3.90E+4n/an/an/an/an/a



and University of California at San Diego

Curated by ChEMBL


Assay Description
Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry


J Med Chem 50: 6607-17 (2007)


Article DOI: 10.1021/jm0707424
BindingDB Entry DOI: 10.7270/Q2TT4QPH
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50282696
PNG
((S)-1-[2-((2R,5S,6R)-2-Hydroxy-5-methoxy-6-methoxy...)
Show SMILES COC[C@H]1O[C@](O)(CC[C@@H]1OC)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@@H](CCCC=C)C(\C)=C\[C@@H]1CC[C@@H](O)[C@@H](C1)OC
Show InChI InChI=1S/C32H51NO10/c1-6-7-8-12-25(21(2)18-22-13-14-24(34)27(19-22)41-5)42-31(37)23-11-9-10-17-33(23)30(36)29(35)32(38)16-15-26(40-4)28(43-32)20-39-3/h6,18,22-28,34,38H,1,7-17,19-20H2,2-5H3/b21-18+/t22-,23-,24+,25-,26-,27+,28+,32+/m0/s1
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n/an/an/a 4.00E+4n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability of the compound to displace radiolabelled FK-506 derivative from FK506 binding protein 12


Bioorg Med Chem Lett 4: 1457-1460 (1994)


Article DOI: 10.1016/S0960-894X(01)80513-8
BindingDB Entry DOI: 10.7270/Q26M36R5
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50121347
PNG
(CHEMBL625 | THIABENDAZOLE)
Show SMILES c1nc(cs1)-c1nc2ccccc2[nH]1
Show InChI InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)
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n/an/an/a 6.00E+4n/an/an/an/an/a



and University of California at San Diego

Curated by ChEMBL


Assay Description
Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry


J Med Chem 50: 6607-17 (2007)


Article DOI: 10.1021/jm0707424
BindingDB Entry DOI: 10.7270/Q2TT4QPH
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50228104
PNG
(4-(1H-benzo[d]imidazol-2-yl)thiazol-2-amine | CHEM...)
Show SMILES Nc1nc(cs1)-c1nc2ccccc2[nH]1
Show InChI InChI=1S/C10H8N4S/c11-10-14-8(5-15-10)9-12-6-3-1-2-4-7(6)13-9/h1-5H,(H2,11,14)(H,12,13)
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n/an/an/a 9.80E+4n/an/an/an/an/a



and University of California at San Diego

Curated by ChEMBL


Assay Description
Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry


J Med Chem 50: 6607-17 (2007)


Article DOI: 10.1021/jm0707424
BindingDB Entry DOI: 10.7270/Q2TT4QPH
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50228154
PNG
(2-(4-isopropylphenoxy)-1-morpholinoethanone | CHEM...)
Show SMILES CC(C)c1ccc(OCC(=O)N2CCOCC2)cc1
Show InChI InChI=1S/C15H21NO3/c1-12(2)13-3-5-14(6-4-13)19-11-15(17)16-7-9-18-10-8-16/h3-6,12H,7-11H2,1-2H3
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n/an/an/a 1.00E+5n/an/an/an/an/a



and University of California at San Diego

Curated by ChEMBL


Assay Description
Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry


J Med Chem 50: 6607-17 (2007)


Article DOI: 10.1021/jm0707424
BindingDB Entry DOI: 10.7270/Q2TT4QPH
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50228112
PNG
(2-(4-ethylphenoxy)-1-morpholinoethanone | CHEMBL23...)
Show SMILES CCc1ccc(OCC(=O)N2CCOCC2)cc1
Show InChI InChI=1S/C14H19NO3/c1-2-12-3-5-13(6-4-12)18-11-14(16)15-7-9-17-10-8-15/h3-6H,2,7-11H2,1H3
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PubMed
n/an/an/a 1.23E+5n/an/an/an/an/a



and University of California at San Diego

Curated by ChEMBL


Assay Description
Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry


J Med Chem 50: 6607-17 (2007)


Article DOI: 10.1021/jm0707424
BindingDB Entry DOI: 10.7270/Q2TT4QPH
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50228120
PNG
(CHEMBL396887 | N-(3-chloro-4-methylphenyl)piperidi...)
Show SMILES Cc1ccc(NS(=O)(=O)N2CCCCC2)cc1Cl
Show InChI InChI=1S/C12H17ClN2O2S/c1-10-5-6-11(9-12(10)13)14-18(16,17)15-7-3-2-4-8-15/h5-6,9,14H,2-4,7-8H2,1H3
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n/an/an/a 1.35E+5n/an/an/an/an/a



and University of California at San Diego

Curated by ChEMBL


Assay Description
Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry


J Med Chem 50: 6607-17 (2007)


Article DOI: 10.1021/jm0707424
BindingDB Entry DOI: 10.7270/Q2TT4QPH
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50228103
PNG
(CHEMBL394751 | N-(3,5-dichlorophenyl)piperidine-1-...)
Show SMILES Clc1cc(Cl)cc(NS(=O)(=O)N2CCCCC2)c1
Show InChI InChI=1S/C11H14Cl2N2O2S/c12-9-6-10(13)8-11(7-9)14-18(16,17)15-4-2-1-3-5-15/h6-8,14H,1-5H2
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n/an/an/a 1.55E+5n/an/an/an/an/a



and University of California at San Diego

Curated by ChEMBL


Assay Description
Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry


J Med Chem 50: 6607-17 (2007)


Article DOI: 10.1021/jm0707424
BindingDB Entry DOI: 10.7270/Q2TT4QPH
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50228146
PNG
(CHEMBL235683 | N-(4-nitrophenyl)piperidine-1-sulfo...)
Show SMILES [O-][N+](=O)c1ccc(NS(=O)(=O)N2CCCCC2)cc1
Show InChI InChI=1S/C11H15N3O4S/c15-14(16)11-6-4-10(5-7-11)12-19(17,18)13-8-2-1-3-9-13/h4-7,12H,1-3,8-9H2
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n/an/an/a 1.67E+5n/an/an/an/an/a



and University of California at San Diego

Curated by ChEMBL


Assay Description
Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry


J Med Chem 50: 6607-17 (2007)


Article DOI: 10.1021/jm0707424
BindingDB Entry DOI: 10.7270/Q2TT4QPH
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50228123
PNG
(2-(4-isopropyl-3-methylphenoxy)-1-morpholinoethano...)
Show SMILES CC(C)c1ccc(OCC(=O)N2CCOCC2)cc1C
Show InChI InChI=1S/C16H23NO3/c1-12(2)15-5-4-14(10-13(15)3)20-11-16(18)17-6-8-19-9-7-17/h4-5,10,12H,6-9,11H2,1-3H3
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n/an/an/a 1.87E+5n/an/an/an/an/a



and University of California at San Diego

Curated by ChEMBL


Assay Description
Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry


J Med Chem 50: 6607-17 (2007)


Article DOI: 10.1021/jm0707424
BindingDB Entry DOI: 10.7270/Q2TT4QPH
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50228159
PNG
(CHEMBL237005 | methyl 4-(2,2-difluoro-2-(4-isoprop...)
Show SMILES COC(=O)C1COCCN1C(=O)C(F)(F)Sc1ccc(cc1)C(C)C
Show InChI InChI=1S/C17H21F2NO4S/c1-11(2)12-4-6-13(7-5-12)25-17(18,19)16(22)20-8-9-24-10-14(20)15(21)23-3/h4-7,11,14H,8-10H2,1-3H3
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n/an/an/a 1.90E+5n/an/an/an/an/a



and University of California at San Diego

Curated by ChEMBL


Assay Description
Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry


J Med Chem 50: 6607-17 (2007)


Article DOI: 10.1021/jm0707424
BindingDB Entry DOI: 10.7270/Q2TT4QPH
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50228114
PNG
(3-(4-methoxyphenyl)-1-morpholinopropan-1-one | CHE...)
Show SMILES COc1ccc(CCC(=O)N2CCOCC2)cc1
Show InChI InChI=1S/C14H19NO3/c1-17-13-5-2-12(3-6-13)4-7-14(16)15-8-10-18-11-9-15/h2-3,5-6H,4,7-11H2,1H3
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n/an/an/a 2.04E+5n/an/an/an/an/a



and University of California at San Diego

Curated by ChEMBL


Assay Description
Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry


J Med Chem 50: 6607-17 (2007)


Article DOI: 10.1021/jm0707424
BindingDB Entry DOI: 10.7270/Q2TT4QPH
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50228129
PNG
(2-(4-chloro-3,5-dimethylphenoxy)-1-morpholinoethan...)
Show SMILES Cc1cc(OCC(=O)N2CCOCC2)cc(C)c1Cl
Show InChI InChI=1S/C14H18ClNO3/c1-10-7-12(8-11(2)14(10)15)19-9-13(17)16-3-5-18-6-4-16/h7-8H,3-6,9H2,1-2H3
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n/an/an/a 2.31E+5n/an/an/an/an/a



and University of California at San Diego

Curated by ChEMBL


Assay Description
Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry


J Med Chem 50: 6607-17 (2007)


Article DOI: 10.1021/jm0707424
BindingDB Entry DOI: 10.7270/Q2TT4QPH
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50228133
PNG
(2-(3,4-dimethylphenoxy)-1-morpholinoethanone | CHE...)
Show SMILES Cc1ccc(OCC(=O)N2CCOCC2)cc1C
Show InChI InChI=1S/C14H19NO3/c1-11-3-4-13(9-12(11)2)18-10-14(16)15-5-7-17-8-6-15/h3-4,9H,5-8,10H2,1-2H3
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n/an/an/a 2.31E+5n/an/an/an/an/a



and University of California at San Diego

Curated by ChEMBL


Assay Description
Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry


J Med Chem 50: 6607-17 (2007)


Article DOI: 10.1021/jm0707424
BindingDB Entry DOI: 10.7270/Q2TT4QPH
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50228153
PNG
(CHEMBL395169 | N-(2,4-dimethylphenyl)piperidine-1-...)
Show SMILES Cc1ccc(NS(=O)(=O)N2CCCCC2)c(C)c1
Show InChI InChI=1S/C13H20N2O2S/c1-11-6-7-13(12(2)10-11)14-18(16,17)15-8-4-3-5-9-15/h6-7,10,14H,3-5,8-9H2,1-2H3
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n/an/an/a 2.87E+5n/an/an/an/an/a



and University of California at San Diego

Curated by ChEMBL


Assay Description
Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry


J Med Chem 50: 6607-17 (2007)


Article DOI: 10.1021/jm0707424
BindingDB Entry DOI: 10.7270/Q2TT4QPH
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50228111
PNG
(CHEMBL235914 | N-p-tolylpiperidine-1-sulfonamide)
Show SMILES Cc1ccc(NS(=O)(=O)N2CCCCC2)cc1
Show InChI InChI=1S/C12H18N2O2S/c1-11-5-7-12(8-6-11)13-17(15,16)14-9-3-2-4-10-14/h5-8,13H,2-4,9-10H2,1H3
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n/an/an/a 2.89E+5n/an/an/an/an/a



and University of California at San Diego

Curated by ChEMBL


Assay Description
Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry


J Med Chem 50: 6607-17 (2007)


Article DOI: 10.1021/jm0707424
BindingDB Entry DOI: 10.7270/Q2TT4QPH
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50228115
PNG
(CHEMBL444366 | N-(4-bromophenyl)piperidine-1-sulfo...)
Show SMILES Brc1ccc(NS(=O)(=O)N2CCCCC2)cc1
Show InChI InChI=1S/C11H15BrN2O2S/c12-10-4-6-11(7-5-10)13-17(15,16)14-8-2-1-3-9-14/h4-7,13H,1-3,8-9H2
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n/an/an/a 2.99E+5n/an/an/an/an/a



and University of California at San Diego

Curated by ChEMBL


Assay Description
Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry


J Med Chem 50: 6607-17 (2007)


Article DOI: 10.1021/jm0707424
BindingDB Entry DOI: 10.7270/Q2TT4QPH
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50228089
PNG
(CHEMBL393271 | N-(4-fluorophenyl)piperidine-1-sulf...)
Show SMILES Fc1ccc(NS(=O)(=O)N2CCCCC2)cc1
Show InChI InChI=1S/C11H15FN2O2S/c12-10-4-6-11(7-5-10)13-17(15,16)14-8-2-1-3-9-14/h4-7,13H,1-3,8-9H2
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n/an/an/a 3.19E+5n/an/an/an/an/a



and University of California at San Diego

Curated by ChEMBL


Assay Description
Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry


J Med Chem 50: 6607-17 (2007)


Article DOI: 10.1021/jm0707424
BindingDB Entry DOI: 10.7270/Q2TT4QPH
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50228119
PNG
(2-(2-fluorophenoxy)-1-morpholinoethanone | CHEMBL2...)
Show SMILES Fc1ccccc1OCC(=O)N1CCOCC1
Show InChI InChI=1S/C12H14FNO3/c13-10-3-1-2-4-11(10)17-9-12(15)14-5-7-16-8-6-14/h1-4H,5-9H2
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n/an/an/a 3.57E+5n/an/an/an/an/a



and University of California at San Diego

Curated by ChEMBL


Assay Description
Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry


J Med Chem 50: 6607-17 (2007)


Article DOI: 10.1021/jm0707424
BindingDB Entry DOI: 10.7270/Q2TT4QPH
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50228093
PNG
(2-(4-methoxyphenoxy)-1-morpholinoethanone | CHEMBL...)
Show SMILES COc1ccc(OCC(=O)N2CCOCC2)cc1
Show InChI InChI=1S/C13H17NO4/c1-16-11-2-4-12(5-3-11)18-10-13(15)14-6-8-17-9-7-14/h2-5H,6-10H2,1H3
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n/an/an/a 3.57E+5n/an/an/an/an/a



and University of California at San Diego

Curated by ChEMBL


Assay Description
Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry


J Med Chem 50: 6607-17 (2007)


Article DOI: 10.1021/jm0707424
BindingDB Entry DOI: 10.7270/Q2TT4QPH
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50228106
PNG
(4-(2-(4-isopropylphenylthio)acetyl)morpholine-3-ca...)
Show SMILES CC(C)c1ccc(SCC(=O)N2CCOCC2C(O)=O)cc1
Show InChI InChI=1S/C16H21NO4S/c1-11(2)12-3-5-13(6-4-12)22-10-15(18)17-7-8-21-9-14(17)16(19)20/h3-6,11,14H,7-10H2,1-2H3,(H,19,20)
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n/an/an/a 4.26E+5n/an/an/an/an/a



and University of California at San Diego

Curated by ChEMBL


Assay Description
Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry


J Med Chem 50: 6607-17 (2007)


Article DOI: 10.1021/jm0707424
BindingDB Entry DOI: 10.7270/Q2TT4QPH
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50228142
PNG
(1-morpholino-2-(2,4,5-trichlorophenoxy)ethanone | ...)
Show SMILES Clc1cc(Cl)c(OCC(=O)N2CCOCC2)cc1Cl
Show InChI InChI=1S/C12H12Cl3NO3/c13-8-5-10(15)11(6-9(8)14)19-7-12(17)16-1-3-18-4-2-16/h5-6H,1-4,7H2
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n/an/an/a 4.50E+5n/an/an/an/an/a



and University of California at San Diego

Curated by ChEMBL


Assay Description
Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry


J Med Chem 50: 6607-17 (2007)


Article DOI: 10.1021/jm0707424
BindingDB Entry DOI: 10.7270/Q2TT4QPH
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50228121
PNG
(2-(2-morpholino-2-oxoethylthio)-5-(trifluoromethyl...)
Show SMILES OC(=O)c1cc(ccc1SCC(=O)N1CCOCC1)C(F)(F)F
Show InChI InChI=1S/C14H14F3NO4S/c15-14(16,17)9-1-2-11(10(7-9)13(20)21)23-8-12(19)18-3-5-22-6-4-18/h1-2,7H,3-6,8H2,(H,20,21)
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n/an/an/a 4.53E+5n/an/an/an/an/a



and University of California at San Diego

Curated by ChEMBL


Assay Description
Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry


J Med Chem 50: 6607-17 (2007)


Article DOI: 10.1021/jm0707424
BindingDB Entry DOI: 10.7270/Q2TT4QPH
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50228122
PNG
(CHEMBL236367 | methyl 4-(2-(4-isopropylphenylsulfo...)
Show SMILES COC(=O)C1COCCN1C(=O)CS(=O)(=O)c1ccc(cc1)C(C)C
Show InChI InChI=1S/C17H23NO6S/c1-12(2)13-4-6-14(7-5-13)25(21,22)11-16(19)18-8-9-24-10-15(18)17(20)23-3/h4-7,12,15H,8-11H2,1-3H3
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n/an/an/a 5.05E+5n/an/an/an/an/a



and University of California at San Diego

Curated by ChEMBL


Assay Description
Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry


J Med Chem 50: 6607-17 (2007)


Article DOI: 10.1021/jm0707424
BindingDB Entry DOI: 10.7270/Q2TT4QPH
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50228161
PNG
(CHEMBL235477 | N-(3-acetylphenyl)piperidine-1-sulf...)
Show SMILES CC(=O)c1cccc(NS(=O)(=O)N2CCCCC2)c1
Show InChI InChI=1S/C13H18N2O3S/c1-11(16)12-6-5-7-13(10-12)14-19(17,18)15-8-3-2-4-9-15/h5-7,10,14H,2-4,8-9H2,1H3
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n/an/an/a 5.52E+5n/an/an/an/an/a



and University of California at San Diego

Curated by ChEMBL


Assay Description
Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry


J Med Chem 50: 6607-17 (2007)


Article DOI: 10.1021/jm0707424
BindingDB Entry DOI: 10.7270/Q2TT4QPH
More data for this
Ligand-Target Pair
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