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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
(Institution)
LigandTarget
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))
BDBM50064365
PNG
(2-{4-[2-(17-Ethyl-1,14-dihydroxy-23,25-dimethoxy-1...)
Show SMILES CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)C(\C)=C\C1CC[C@@H](OCC(=O)N(C)CCc2ccccc2)[C@@H](C1)OC
Show InChI InChI=1S/C54H82N2O13/c1-11-40-26-33(2)25-34(3)27-46(65-9)50-47(66-10)29-36(5)54(63,69-50)51(60)52(61)56-23-16-15-19-41(56)53(62)68-49(37(6)42(57)31-43(40)58)35(4)28-39-20-21-44(45(30-39)64-8)67-32-48(59)55(7)24-22-38-17-13-12-14-18-38/h12-14,17-18,26,28,34,36-37,39-42,44-47,49-50,57,63H,11,15-16,19-25,27,29-32H2,1-10H3/b33-26+,35-28+/t34-,36+,37+,39?,40+,41-,42-,44+,45+,46-,47-,49+,50+,54+/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory binding activity against human Immunophilin-FK506 binding protein 12


J Med Chem 41: 1764-76 (1998)

More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM36609
PNG
(Rapamycin C-7, analog 4 | SIROLIMUS)
Show SMILES CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@H]1O
Show InChI InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1
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n/an/a 0.450n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against binding to FKBP12


J Med Chem 48: 5613-38 (2005)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM36609
PNG
(Rapamycin C-7, analog 4 | SIROLIMUS)
Show SMILES CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@H]1O
Show InChI InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1
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n/an/a 0.600n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Compound was tested in vitro for its ability to compete with immobilized FK506 for binding to biotinylated FK506 binding protein 12 in a competitive ...


Bioorg Med Chem Lett 9: 459-62 (1999)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50064373
PNG
(2-{4-[2-(17-Ethyl-1,14-dihydroxy-23,25-dimethoxy-1...)
Show SMILES CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)C(\C)=C\C1CC[C@@H](OCC(N)=O)[C@@H](C1)OC
Show InChI InChI=1S/C45H72N2O13/c1-10-31-18-25(2)17-26(3)19-37(56-8)41-38(57-9)21-28(5)45(54,60-41)42(51)43(52)47-16-12-11-13-32(47)44(53)59-40(29(6)33(48)23-34(31)49)27(4)20-30-14-15-35(36(22-30)55-7)58-24-39(46)50/h18,20,26,28-33,35-38,40-41,48,54H,10-17,19,21-24H2,1-9H3,(H2,46,50)/b25-18+,27-20+/t26-,28+,29+,30?,31+,32-,33-,35+,36+,37-,38-,40+,41+,45+/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory binding activity against human Immunophilin-FK506 binding protein 12


J Med Chem 41: 1764-76 (1998)

More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50287769
PNG
(17-ethyl-1,14,20-trihydroxy-12-[2-(4-hydroxy-3-met...)
Show SMILES CC[C@@H]1\C=C(C)\[C@@H](O)[C@H](C)[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)C(\C)=C\[C@@H]1CC[C@@H](O)[C@@H](C1)OC
Show InChI InChI=1S/C42H67NO13/c1-10-28-18-22(2)35(47)26(6)37(54-9)38-34(53-8)19-24(4)42(51,56-38)39(48)40(49)43-16-12-11-13-29(43)41(50)55-36(25(5)31(45)21-32(28)46)23(3)17-27-14-15-30(44)33(20-27)52-7/h17-18,24-31,33-38,44-45,47,51H,10-16,19-21H2,1-9H3/b22-18+,23-17+/t24-,25-,26+,27+,28-,29+,30-,31+,33-,34+,35-,36-,37+,38+,42-/m1/s1
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n/an/a 0.700n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the competitive binding to FK506 binding protein 12 versus tritiated FK-506.


Bioorg Med Chem Lett 6: 2193-2196 (1996)

More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50082053
PNG
((E)-(1R,9S,12S,13R,17R,21S,23S,24R,25S,27R)-17-Eth...)
Show SMILES CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)CCC1=O)C(\C)=C\[C@@H]1CC[C@@H](O)[C@@H](C1)OC
Show InChI InChI=1S/C43H69NO11/c1-10-31-20-25(2)19-26(3)21-36(52-8)39-37(53-9)23-29(6)43(50,55-39)40(47)41(48)44-18-12-11-13-32(44)42(49)54-38(27(4)14-16-33(31)45)28(5)22-30-15-17-34(46)35(24-30)51-7/h20,22,26-27,29-32,34-39,46,50H,10-19,21,23-24H2,1-9H3/b25-20+,28-22+/t26-,27+,29+,30-,31+,32-,34+,35+,36-,37-,38-,39+,43+/m0/s1
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n/an/a 0.770n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for binding affinity against human FK506 binding protein 12


J Med Chem 42: 4456-61 (1999)

More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50287770
PNG
(17-allyl-1,14-dihydroxy-12-[2-(4-hydroxy-3-methoxy...)
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](OC)[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C
Show InChI InChI=1S/C43H67NO12/c1-10-13-30-19-24(2)18-25(3)38(54-9)39-36(53-8)21-27(5)43(51,56-39)40(48)41(49)44-17-12-11-14-31(44)42(50)55-37(28(6)33(46)23-34(30)47)26(4)20-29-15-16-32(45)35(22-29)52-7/h10,19-20,25,27-33,35-39,45-46,51H,1,11-18,21-23H2,2-9H3/b24-19+,26-20+/t25-,27+,28+,29-,30+,31-,32+,33-,35+,36-,37+,38-,39-,43+/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the competitive binding to FK506 binding protein 12 versus tritiated FK-506.


Bioorg Med Chem Lett 6: 2193-2196 (1996)

More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50064359
PNG
(1,18-Dihydroxy-12-[2-(4-hydroxy-3-methoxy-cyclohex...)
Show SMILES CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@H]1O
Show InChI InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1
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n/an/a 1.10n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory binding activity against human Immunophilin-FK506 binding protein 12


J Med Chem 41: 1764-76 (1998)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50086083
PNG
(1-[2-(3,4,5-Trimethoxy-phenyl)-pent-4-enoyl]-piper...)
Show SMILES COc1ccc(CCC(OC(=O)[C@@H]2CCCCN2C(=O)[C@@H](CC=C)c2cc(OC)c(OC)c(OC)c2)c2cccc(OCC(O)=O)c2)cc1OC
Show InChI InChI=1S/C39H47NO11/c1-7-11-29(27-22-34(47-4)37(49-6)35(23-27)48-5)38(43)40-19-9-8-14-30(40)39(44)51-31(26-12-10-13-28(21-26)50-24-36(41)42)17-15-25-16-18-32(45-2)33(20-25)46-3/h7,10,12-13,16,18,20-23,29-31H,1,8-9,11,14-15,17,19,24H2,2-6H3,(H,41,42)/t29-,30-,31?/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



ARIAD Gene Therapeutics

Curated by ChEMBL


Assay Description
Binding affinity for Mutant F36V-FK506 binding protein by competitive assay based on fluorescence polarization.


J Med Chem 43: 1135-42 (2000)

More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50068561
PNG
((16E,24E,26E,28E)-1,18-Dihydroxy-12-[2-(4-hydroxy-...)
Show SMILES CO[C@@H]1C[C@H](CC(C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@H]3O[C@](O)([C@H](C)C[C@@H]3OC)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@H]1O
Show InChI InChI=1S/C52H81NO14/c1-30-17-13-12-14-18-31(2)41(62-8)29-45-44(64-10)26-36(7)52(61,67-45)49(58)50(59)53-22-16-15-19-38(53)51(60)66-42(33(4)25-37-20-21-39(54)43(27-37)63-9)28-40(55)32(3)24-35(6)47(57)48(65-11)46(56)34(5)23-30/h12-14,17-18,24,30,32-34,36-39,41-45,47-48,54,57,61H,15-16,19-23,25-29H2,1-11H3/b14-12+,17-13+,31-18+,35-24+/t30-,32-,33?,34-,36-,37+,38+,39-,41+,42+,43-,44+,45-,47+,48+,52-/m1/s1
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n/an/a 1.60n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for binding afifnity to FK506 binding protein 12 with an ascomycin conjugate of alkaline phosphatase in a competition binding...


Bioorg Med Chem Lett 10: 1405-8 (2000)

More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50287766
PNG
(17-ethyl-1,14-dihydroxy-12-[2-(4-hydroxy-3-methoxy...)
Show SMILES CC[C@@H]1\C=C(C)\C[C@H](C)[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)C(\C)=C\[C@@H]1CC[C@@H](O)[C@@H](C1)OC
Show InChI InChI=1S/C42H67NO12/c1-10-29-18-23(2)17-24(3)37(53-9)38-35(52-8)20-26(5)42(50,55-38)39(47)40(48)43-16-12-11-13-30(43)41(49)54-36(27(6)32(45)22-33(29)46)25(4)19-28-14-15-31(44)34(21-28)51-7/h18-19,24,26-32,34-38,44-45,50H,10-17,20-22H2,1-9H3/b23-18+,25-19+/t24-,26+,27+,28-,29+,30-,31+,32-,34+,35-,36+,37-,38-,42+/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the competitive binding to FK506 binding protein 12 versus tritiated FK-506.


Bioorg Med Chem Lett 6: 2193-2196 (1996)

More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50132541
PNG
((S)-1-[(S)-2-(3,4,5-Trimethoxy-phenyl)-butyryl]-pi...)
Show SMILES CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(O)=O)c1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C38H47NO11/c1-7-28(26-21-33(46-4)36(48-6)34(22-26)47-5)37(42)39-18-9-8-13-29(39)38(43)50-30(25-11-10-12-27(20-25)49-23-35(40)41)16-14-24-15-17-31(44-2)32(19-24)45-3/h10-12,15,17,19-22,28-30H,7-9,13-14,16,18,23H2,1-6H3,(H,40,41)/t28-,29-,30+/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



ARIAD Gene Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of binding to Phe36Val (F36V) mutant of FK506 binding protein 12


Bioorg Med Chem Lett 13: 3181-4 (2003)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50086090
PNG
(1-[2-(3,4,5-Trimethoxy-phenyl)-butyryl]-piperidine...)
Show SMILES CC[C@H](C(=O)N1CCCC[C@H]1C(=O)OC(CCc1ccc(OC)c(OC)c1)c1cccc(OCC(O)=O)c1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C38H47NO11/c1-7-28(26-21-33(46-4)36(48-6)34(22-26)47-5)37(42)39-18-9-8-13-29(39)38(43)50-30(25-11-10-12-27(20-25)49-23-35(40)41)16-14-24-15-17-31(44-2)32(19-24)45-3/h10-12,15,17,19-22,28-30H,7-9,13-14,16,18,23H2,1-6H3,(H,40,41)/t28-,29-,30?/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



ARIAD Gene Therapeutics

Curated by ChEMBL


Assay Description
Binding affinity for Mutant F36V-FK506 binding protein by competitive assay based on fluorescence polarization.


J Med Chem 43: 1135-42 (2000)

More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50064361
PNG
(CHEMBL48863 | N-Cyclohexyl-2-{4-[2-(17-ethyl-1,14-...)
Show SMILES CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)C(\C)=C\C1CC[C@@H](OCC(=O)NC2CCCCC2)[C@@H](C1)OC
Show InChI InChI=1S/C51H82N2O13/c1-10-36-23-30(2)22-31(3)24-43(62-8)47-44(63-9)26-33(5)51(60,66-47)48(57)49(58)53-21-15-14-18-38(53)50(59)65-46(34(6)39(54)28-40(36)55)32(4)25-35-19-20-41(42(27-35)61-7)64-29-45(56)52-37-16-12-11-13-17-37/h23,25,31,33-39,41-44,46-47,54,60H,10-22,24,26-29H2,1-9H3,(H,52,56)/b30-23+,32-25+/t31-,33+,34+,35?,36+,38-,39-,41+,42+,43-,44-,46+,47+,51+/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory binding activity against human Immunophilin-FK506 binding protein 12


J Med Chem 41: 1764-76 (1998)

More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50089437
PNG
(CHEMBL437064 | Rapamycin analogue)
Show SMILES CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)N(O)C(=O)Oc2ccccc2)CC[C@H]1O
Show InChI InChI=1S/C57H82N2O15/c1-34-18-12-10-13-19-35(2)45(59(69)56(67)72-42-20-14-11-15-21-42)32-43-25-23-40(7)57(68,74-43)53(64)54(65)58-27-17-16-22-44(58)55(66)73-48(37(4)30-41-24-26-46(60)49(31-41)70-8)33-47(61)36(3)29-39(6)51(63)52(71-9)50(62)38(5)28-34/h10-15,18-21,29,34,36-38,40-41,43-46,48-49,51-52,60,63,68-69H,16-17,22-28,30-33H2,1-9H3/b13-10+,18-12+,35-19+,39-29+/t34-,36-,37-,38-,40-,41+,43+,44+,45+,46-,48+,49-,51-,52+,57-/m1/s1
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n/an/a 2.10n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for binding afifnity to FK506 binding protein 12 using Rapamycin as control, with an ascomycin conjugate of alkaline phosphat...


Bioorg Med Chem Lett 10: 1405-8 (2000)

More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50068939
PNG
((E)-(9S,12S,13R,14S,17R,21S,23S,24R,25S,27S)-17-Et...)
Show SMILES CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)C(\C)=C\[C@@H]1CC[C@@H](O)[C@@H](C1)OC
Show InChI InChI=1S/C43H69NO12/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)44-16-12-11-13-31(44)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-32(45)35(22-29)52-7/h18,20,25,27-33,35-39,45-46,51H,10-17,19,21-23H2,1-9H3/b24-18+,26-20+/t25-,27+,28+,29-,30+,31-,32+,33-,35+,36-,37-,38+,39+,43+/m0/s1
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n/an/a 2.10n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for binding affinity against human FK506 binding protein 12


J Med Chem 42: 4456-61 (1999)

More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50068939
PNG
((E)-(9S,12S,13R,14S,17R,21S,23S,24R,25S,27S)-17-Et...)
Show SMILES CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)C(\C)=C\[C@@H]1CC[C@@H](O)[C@@H](C1)OC
Show InChI InChI=1S/C43H69NO12/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)44-16-12-11-13-31(44)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-32(45)35(22-29)52-7/h18,20,25,27-33,35-39,45-46,51H,10-17,19,21-23H2,1-9H3/b24-18+,26-20+/t25-,27+,28+,29-,30+,31-,32+,33-,35+,36-,37-,38+,39+,43+/m0/s1
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n/an/a 2.10n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory binding activity against human Immunophilin-FK506 binding protein 12


J Med Chem 41: 1764-76 (1998)

More data for this
Ligand-Target Pair
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/a 2.30n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for binding affinity against human FK506 binding protein 12


J Med Chem 42: 4456-61 (1999)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50064375
PNG
(2-{4-[2-(17-Ethyl-1,14-dihydroxy-23,25-dimethoxy-1...)
Show SMILES CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)C(\C)=C\C1CC[C@@H](OCC(=O)Nc2ccccn2)[C@@H](C1)OC
Show InChI InChI=1S/C50H75N3O13/c1-10-35-22-29(2)21-30(3)23-41(62-8)46-42(63-9)25-32(5)50(60,66-46)47(57)48(58)53-20-14-12-15-36(53)49(59)65-45(33(6)37(54)27-38(35)55)31(4)24-34-17-18-39(40(26-34)61-7)64-28-44(56)52-43-16-11-13-19-51-43/h11,13,16,19,22,24,30,32-37,39-42,45-46,54,60H,10,12,14-15,17-18,20-21,23,25-28H2,1-9H3,(H,51,52,56)/b29-22+,31-24+/t30-,32+,33+,34?,35+,36-,37-,39+,40+,41-,42-,45+,46+,50+/m0/s1
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n/an/a 2.40n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory binding activity against human Immunophilin-FK506 binding protein 12


J Med Chem 41: 1764-76 (1998)

More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50064355
PNG
((E)-(1R,9S,12S,13R,14S,17R,21S,23S,25S,27R)-17-All...)
Show SMILES CO[C@@H]1CC(CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)OC([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/a 2.5n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory binding activity against human Immunophilin-FK506 binding protein 12


J Med Chem 41: 1764-76 (1998)

More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50287767
PNG
(17-ethyl-1,14,20-trihydroxy-22,24-dimethoxy-12-[2-...)
Show SMILES CC[C@@H]1\C=C(C)\[C@@H](O)[C@H](C)[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)C(\C)=C\[C@@H]1CC[C@@H](Oc2ccc3n(C)ccc3c2)[C@@H](C1)OC
Show InChI InChI=1S/C51H74N2O13/c1-11-34-23-28(2)44(56)32(6)46(63-10)47-43(62-9)24-30(4)51(60,66-47)48(57)49(58)53-20-13-12-14-38(53)50(59)65-45(31(5)39(54)27-40(34)55)29(3)22-33-15-18-41(42(25-33)61-8)64-36-16-17-37-35(26-36)19-21-52(37)7/h16-17,19,21-23,26,30-34,38-39,41-47,54,56,60H,11-15,18,20,24-25,27H2,1-10H3/b28-23+,29-22+/t30-,31-,32+,33+,34-,38+,39+,41-,42-,43+,44-,45-,46+,47+,51-/m1/s1
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n/an/a 2.80n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the competitive binding to FK506 binding protein 12 versus tritiated FK-506.


Bioorg Med Chem Lett 6: 2193-2196 (1996)

More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50064374
PNG
(2-{4-[2-(17-Ethyl-1,14-dihydroxy-23,25-dimethoxy-1...)
Show SMILES CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)C(\C)=C\C1CC[C@@H](OCC(=O)N(C)c2ccccc2)[C@@H](C1)OC
Show InChI InChI=1S/C52H78N2O13/c1-11-37-24-31(2)23-32(3)25-44(63-9)48-45(64-10)27-34(5)52(61,67-48)49(58)50(59)54-22-16-15-19-39(54)51(60)66-47(35(6)40(55)29-41(37)56)33(4)26-36-20-21-42(43(28-36)62-8)65-30-46(57)53(7)38-17-13-12-14-18-38/h12-14,17-18,24,26,32,34-37,39-40,42-45,47-48,55,61H,11,15-16,19-23,25,27-30H2,1-10H3/b31-24+,33-26+/t32-,34+,35+,36?,37+,39-,40-,42+,43+,44-,45-,47+,48+,52+/m0/s1
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n/an/a 2.90n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory binding activity against human Immunophilin-FK506 binding protein 12


J Med Chem 41: 1764-76 (1998)

More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50388300
PNG
(CHEMBL2058796)
Show SMILES COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc3[nH]c(=O)sc3c2)c2cccc(OCCN3CCOCC3)c2)cc1OC
Show InChI InChI=1S/C36H43N3O9S2/c1-44-32-14-10-25(22-33(32)45-2)9-13-31(26-6-5-7-27(23-26)47-21-18-38-16-19-46-20-17-38)48-35(40)30-8-3-4-15-39(30)50(42,43)28-11-12-29-34(24-28)49-36(41)37-29/h5-7,10-12,14,22-24,30-31H,3-4,8-9,13,15-21H2,1-2H3,(H,37,41)/t30-,31+/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Max Planck Institute of Psychiatry

Curated by ChEMBL


Assay Description
Binding affinity to FKBP12 by competitive fluorescence polarization assay


J Med Chem 55: 4123-31 (2012)

More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50064351
PNG
(2-{4-[2-(17-Ethyl-1,14-dihydroxy-23,25-dimethoxy-1...)
Show SMILES CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)C(\C)=C\C1CC[C@@H](OCC(=O)Nc2ccncc2)[C@@H](C1)OC
Show InChI InChI=1S/C50H75N3O13/c1-10-35-22-29(2)21-30(3)23-42(62-8)46-43(63-9)25-32(5)50(60,66-46)47(57)48(58)53-20-12-11-13-37(53)49(59)65-45(33(6)38(54)27-39(35)55)31(4)24-34-14-15-40(41(26-34)61-7)64-28-44(56)52-36-16-18-51-19-17-36/h16-19,22,24,30,32-35,37-38,40-43,45-46,54,60H,10-15,20-21,23,25-28H2,1-9H3,(H,51,52,56)/b29-22+,31-24+/t30-,32+,33+,34?,35+,37-,38-,40+,41+,42-,43-,45+,46+,50+/m0/s1
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n/an/a 3.20n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory binding activity against human Immunophilin-FK506 binding protein 12


J Med Chem 41: 1764-76 (1998)

More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50064350
PNG
(2-{4-[2-(17-Ethyl-1,14-dihydroxy-23,25-dimethoxy-1...)
Show SMILES CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)C(\C)=C\C1CC[C@@H](OCC(=O)Nc2cccnc2)[C@@H](C1)OC
Show InChI InChI=1S/C50H75N3O13/c1-10-35-21-29(2)20-30(3)22-42(62-8)46-43(63-9)24-32(5)50(60,66-46)47(57)48(58)53-19-12-11-15-37(53)49(59)65-45(33(6)38(54)26-39(35)55)31(4)23-34-16-17-40(41(25-34)61-7)64-28-44(56)52-36-14-13-18-51-27-36/h13-14,18,21,23,27,30,32-35,37-38,40-43,45-46,54,60H,10-12,15-17,19-20,22,24-26,28H2,1-9H3,(H,52,56)/b29-21+,31-23+/t30-,32+,33+,34?,35+,37-,38-,40+,41+,42-,43-,45+,46+,50+/m0/s1
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n/an/a 3.30n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory binding activity against human Immunophilin-FK506 binding protein 12


J Med Chem 41: 1764-76 (1998)

More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50075184
PNG
(28-O-methylrapamycin | CHEMBL140442)
Show SMILES CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H](CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C1/C)[C@H](C)C[C@@H](CCO)CCC(=O)OC
Show InChI InChI=1S/C51H79NO14/c1-31-16-12-11-13-17-32(2)42(62-8)29-39-21-19-37(7)51(61,66-39)48(58)49(59)52-24-15-14-18-40(52)50(60)65-43(34(4)28-38(23-25-53)20-22-44(55)63-9)30-41(54)33(3)27-36(6)46(57)47(64-10)45(56)35(5)26-31/h11-13,16-17,27,31,33-35,37-40,42-43,46-47,53,57,61H,14-15,18-26,28-30H2,1-10H3/b13-11+,16-12+,32-17+,36-27+/t31-,33-,34-,35-,37-,38-,39+,40+,42+,43+,46-,47+,51-/m1/s1
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n/an/a 3.40n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Compound was tested in vitro for its ability to compete with immobilized FK506 for binding to biotinylated FK506 binding protein 12 in a competitive ...


Bioorg Med Chem Lett 9: 459-62 (1999)

More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50287771
PNG
(17-ethyl-1,14-dihydroxy-22,24-dimethoxy-12-[2-[3-m...)
Show SMILES CC[C@@H]1\C=C(C)\C[C@H](C)[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)C(\C)=C\[C@@H]1CC[C@@H](Oc2ccc3n(C)ccc3c2)[C@@H](C1)OC
Show InChI InChI=1S/C51H74N2O12/c1-11-35-23-29(2)22-30(3)46(62-10)47-44(61-9)25-32(5)51(59,65-47)48(56)49(57)53-20-13-12-14-39(53)50(58)64-45(33(6)40(54)28-41(35)55)31(4)24-34-15-18-42(43(26-34)60-8)63-37-16-17-38-36(27-37)19-21-52(38)7/h16-17,19,21,23-24,27,30,32-35,39-40,42-47,54,59H,11-15,18,20,22,25-26,28H2,1-10H3/b29-23+,31-24+/t30-,32+,33+,34-,35+,39-,40-,42+,43+,44-,45+,46-,47-,51+/m0/s1
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n/an/a 3.60n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the competitive binding to FK506 binding protein 12 versus tritiated FK-506.


Bioorg Med Chem Lett 6: 2193-2196 (1996)

More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50086094
PNG
(1-[2-(3,4,5-Trimethoxy-phenyl)-pentanoyl]-piperidi...)
Show SMILES CCC[C@H](C(=O)N1CCCC[C@H]1C(=O)OC(CCc1ccc(OC)c(OC)c1)c1cccc(OCC(O)=O)c1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C39H49NO11/c1-7-11-29(27-22-34(47-4)37(49-6)35(23-27)48-5)38(43)40-19-9-8-14-30(40)39(44)51-31(26-12-10-13-28(21-26)50-24-36(41)42)17-15-25-16-18-32(45-2)33(20-25)46-3/h10,12-13,16,18,20-23,29-31H,7-9,11,14-15,17,19,24H2,1-6H3,(H,41,42)/t29-,30-,31?/m0/s1
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n/an/a 3.80n/an/an/an/an/an/a



ARIAD Gene Therapeutics

Curated by ChEMBL


Assay Description
Binding affinity for Mutant F36V-FK506 binding protein by competitive assay based on fluorescence polarization.


J Med Chem 43: 1135-42 (2000)

More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50064353
PNG
(CHEMBL51516 | {4-[2-(17-Ethyl-1,14-dihydroxy-23,25...)
Show SMILES CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)C(\C)=C\C1CC[C@@H](OCC(O)=O)[C@@H](C1)OC
Show InChI InChI=1S/C45H71NO14/c1-10-31-18-25(2)17-26(3)19-37(56-8)41-38(57-9)21-28(5)45(54,60-41)42(51)43(52)46-16-12-11-13-32(46)44(53)59-40(29(6)33(47)23-34(31)48)27(4)20-30-14-15-35(36(22-30)55-7)58-24-39(49)50/h18,20,26,28-33,35-38,40-41,47,54H,10-17,19,21-24H2,1-9H3,(H,49,50)/b25-18+,27-20+/t26-,28+,29+,30?,31+,32-,33-,35+,36+,37-,38-,40+,41+,45+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory binding activity against human Immunophilin-FK506 binding protein 12


J Med Chem 41: 1764-76 (1998)

More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50093070
PNG
(CHEMBL3586561)
Show SMILES CO[C@@H]1CC[C@H](CN2C(=O)CNc3ncc(nc23)-c2ccc(nc2C)-c2nc[nH]n2)CC1
Show InChI InChI=1/C22H26N8O2/c1-13-16(7-8-17(27-13)20-25-12-26-29-20)18-9-23-21-22(28-18)30(19(31)10-24-21)11-14-3-5-15(32-2)6-4-14/h7-9,12,14-15H,3-6,10-11H2,1-2H3,(H,23,24)(H,25,26,29)/t14-,15+
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n/an/a 4n/an/an/an/an/an/a



Celgene Corporation

Curated by ChEMBL


Assay Description
Inhibition of mTORC1 in human PC3 cells assessed as inhibition of p70S6K phosphorylation after 1 hr


J Med Chem 58: 5599-608 (2015)

More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50086077
PNG
(1-[3-Cyclopropyl-2-(3,4,5-trimethoxy-phenyl)-propi...)
Show SMILES COc1ccc(CCC(OC(=O)[C@@H]2CCCCN2C(=O)[C@@H](CC2CC2)c2cc(OC)c(OC)c(OC)c2)c2cccc(OCC(O)=O)c2)cc1OC
Show InChI InChI=1S/C40H49NO11/c1-46-33-17-15-26(20-34(33)47-2)14-16-32(27-9-8-10-29(21-27)51-24-37(42)43)52-40(45)31-11-6-7-18-41(31)39(44)30(19-25-12-13-25)28-22-35(48-3)38(50-5)36(23-28)49-4/h8-10,15,17,20-23,25,30-32H,6-7,11-14,16,18-19,24H2,1-5H3,(H,42,43)/t30-,31-,32?/m0/s1
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n/an/a 4.40n/an/an/an/an/an/a



ARIAD Gene Therapeutics

Curated by ChEMBL


Assay Description
Binding affinity for Mutant F36V-FK506 binding protein by competitive assay based on fluorescence polarization.


J Med Chem 43: 1135-42 (2000)

More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50287765
PNG
(17-ethyl-1,14-dihydroxy-12-[2-[4-(1H-5-indolyloxy)...)
Show SMILES CC[C@@H]1\C=C(C)\C[C@H](C)[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)C(\C)=C\[C@@H]1CC[C@@H](Oc2ccc3[nH]ccc3c2)[C@@H](C1)OC
Show InChI InChI=1S/C50H72N2O12/c1-10-34-22-28(2)21-29(3)45(61-9)46-43(60-8)24-31(5)50(58,64-46)47(55)48(56)52-20-12-11-13-38(52)49(57)63-44(32(6)39(53)27-40(34)54)30(4)23-33-14-17-41(42(25-33)59-7)62-36-15-16-37-35(26-36)18-19-51-37/h15-16,18-19,22-23,26,29,31-34,38-39,41-46,51,53,58H,10-14,17,20-21,24-25,27H2,1-9H3/b28-22+,30-23+/t29-,31+,32+,33-,34+,38-,39-,41+,42+,43-,44+,45-,46-,50+/m0/s1
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n/an/a 5.10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the competitive binding to FK506 binding protein 12 versus tritiated FK-506.


Bioorg Med Chem Lett 6: 2193-2196 (1996)

More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50132554
PNG
((S)-1-[(S)-2-(3,4,5-Trimethoxy-phenyl)-butyryl]-pi...)
Show SMILES CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccccc1)c1cccc(OCC(O)=O)c1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C36H43NO9/c1-5-28(26-21-31(42-2)34(44-4)32(22-26)43-3)35(40)37-19-10-9-16-29(37)36(41)46-30(18-17-24-12-7-6-8-13-24)25-14-11-15-27(20-25)45-23-33(38)39/h6-8,11-15,20-22,28-30H,5,9-10,16-19,23H2,1-4H3,(H,38,39)/t28-,29-,30+/m0/s1
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n/an/a 5.5n/an/an/an/an/an/a



ARIAD Gene Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of binding to Phe36Val (F36V) mutant of FK506 binding protein 12


Bioorg Med Chem Lett 13: 3181-4 (2003)

More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50064352
PNG
(CHEMBL266912 | N-Benzyl-2-{4-[2-(17-ethyl-1,14-dih...)
Show SMILES CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)C(\C)=C\C1CC[C@@H](OCC(=O)N(C)Cc2ccccc2)[C@@H](C1)OC
Show InChI InChI=1S/C53H80N2O13/c1-11-39-24-32(2)23-33(3)25-45(64-9)49-46(65-10)27-35(5)53(62,68-49)50(59)51(60)55-22-16-15-19-40(55)52(61)67-48(36(6)41(56)29-42(39)57)34(4)26-38-20-21-43(44(28-38)63-8)66-31-47(58)54(7)30-37-17-13-12-14-18-37/h12-14,17-18,24,26,33,35-36,38-41,43-46,48-49,56,62H,11,15-16,19-23,25,27-31H2,1-10H3/b32-24+,34-26+/t33-,35+,36+,38?,39+,40-,41-,43+,44+,45-,46-,48+,49+,53+/m0/s1
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n/an/a 5.60n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory binding activity against human Immunophilin-FK506 binding protein 12


J Med Chem 41: 1764-76 (1998)

More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50086092
PNG
(1-[3-Methyl-2-(3,4,5-trimethoxy-phenyl)-butyryl]-p...)
Show SMILES COc1ccc(CCC(OC(=O)[C@@H]2CCCCN2C(=O)[C@@H](C(C)C)c2cc(OC)c(OC)c(OC)c2)c2cccc(OCC(O)=O)c2)cc1OC
Show InChI InChI=1S/C39H49NO11/c1-24(2)36(27-21-33(47-5)37(49-7)34(22-27)48-6)38(43)40-18-9-8-13-29(40)39(44)51-30(26-11-10-12-28(20-26)50-23-35(41)42)16-14-25-15-17-31(45-3)32(19-25)46-4/h10-12,15,17,19-22,24,29-30,36H,8-9,13-14,16,18,23H2,1-7H3,(H,41,42)/t29-,30?,36-/m0/s1
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n/an/a 5.80n/an/an/an/an/an/a



ARIAD Gene Therapeutics

Curated by ChEMBL


Assay Description
Binding affinity for Mutant F36V-FK506 binding protein by competitive assay based on fluorescence polarization.


J Med Chem 43: 1135-42 (2000)

More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50093075
PNG
(CHEMBL3586566)
Show SMILES Cc1nc(ccc1-c1cnc2NCC(=O)N([C@@H]3CC[C@H](O)CC3)c2n1)-c1nc[nH]n1
Show InChI InChI=1/C20H22N8O2/c1-11-14(6-7-15(25-11)18-23-10-24-27-18)16-8-21-19-20(26-16)28(17(30)9-22-19)12-2-4-13(29)5-3-12/h6-8,10,12-13,29H,2-5,9H2,1H3,(H,21,22)(H,23,24,27)/t12-,13+
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n/an/a 6n/an/an/an/an/an/a



Celgene Corporation

Curated by ChEMBL


Assay Description
Inhibition of mTORC1 in human PC3 cells assessed as inhibition of p70S6K phosphorylation after 1 hr


J Med Chem 58: 5599-608 (2015)

More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50092782
PNG
(CHEMBL3586387)
Show SMILES Cc1nc(ccc1-c1cnc2NCC(=O)N(CCC3CCOCC3)c2n1)-c1nc[nH]n1
Show InChI InChI=1S/C21H24N8O2/c1-13-15(2-3-16(26-13)19-24-12-25-28-19)17-10-22-20-21(27-17)29(18(30)11-23-20)7-4-14-5-8-31-9-6-14/h2-3,10,12,14H,4-9,11H2,1H3,(H,22,23)(H,24,25,28)
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n/an/a 8n/an/an/an/an/an/a



Celgene Corporation

Curated by ChEMBL


Assay Description
Inhibition of mTORC1 in human PC3 cells assessed as inhibition of p70S6K phosphorylation after 1 hr


J Med Chem 58: 5599-608 (2015)

More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50132550
PNG
((S)-1-[(S)-2-(3,4,5-Trimethoxy-phenyl)-propionyl]-...)
Show SMILES COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@@H](C)c2cc(OC)c(OC)c(OC)c2)c2cccc(OCC(O)=O)c2)cc1OC
Show InChI InChI=1S/C37H45NO11/c1-23(26-20-32(45-4)35(47-6)33(21-26)46-5)36(41)38-17-8-7-12-28(38)37(42)49-29(25-10-9-11-27(19-25)48-22-34(39)40)15-13-24-14-16-30(43-2)31(18-24)44-3/h9-11,14,16,18-21,23,28-29H,7-8,12-13,15,17,22H2,1-6H3,(H,39,40)/t23-,28-,29+/m0/s1
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n/an/a 8.20n/an/an/an/an/an/a



ARIAD Gene Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of binding to Phe36Val (F36V) mutant of FK506 binding protein 12


Bioorg Med Chem Lett 13: 3181-4 (2003)

More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50132541
PNG
((S)-1-[(S)-2-(3,4,5-Trimethoxy-phenyl)-butyryl]-pi...)
Show SMILES CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(O)=O)c1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C38H47NO11/c1-7-28(26-21-33(46-4)36(48-6)34(22-26)47-5)37(42)39-18-9-8-13-29(39)38(43)50-30(25-11-10-12-27(20-25)49-23-35(40)41)16-14-24-15-17-31(44-2)32(19-24)45-3/h10-12,15,17,19-22,28-30H,7-9,13-14,16,18,23H2,1-6H3,(H,40,41)/t28-,29-,30+/m0/s1
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n/an/a 8.20n/an/an/an/an/an/a



ARIAD Gene Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of binding to Phe36Val (F36V) mutant of FK506 binding protein 12


Bioorg Med Chem Lett 13: 3181-4 (2003)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50064362
PNG
(CHEMBL299146 | {4-[2-(17-Ethyl-1,14-dihydroxy-23,2...)
Show SMILES CCOC(=O)CO[C@@H]1CCC(C[C@H]1OC)\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(=O)C[C@H](O)[C@H]1C)OC
Show InChI InChI=1S/C47H75NO14/c1-11-33-20-27(3)19-28(4)21-39(57-9)43-40(58-10)23-30(6)47(55,62-43)44(52)45(53)48-18-14-13-15-34(48)46(54)61-42(31(7)35(49)25-36(33)50)29(5)22-32-16-17-37(38(24-32)56-8)60-26-41(51)59-12-2/h20,22,28,30-35,37-40,42-43,49,55H,11-19,21,23-26H2,1-10H3/b27-20+,29-22+/t28-,30+,31+,32?,33+,34-,35-,37+,38+,39-,40-,42+,43+,47+/m0/s1
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n/an/a 9.40n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory binding activity against human Immunophilin-FK506 binding protein 12


J Med Chem 41: 1764-76 (1998)

More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50172395
PNG
((1R,9S,12R,21S,22S,24S,27R)-1-Hydroxy-22-methoxy-1...)
Show SMILES CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)N[C@H](CCc2ccccc2)C(=O)NCC(=O)N(C)CC(=O)O[C@H]1C
Show InChI InChI=1S/C34H48N4O10/c1-21-13-15-24-18-27(46-4)22(2)47-29(40)20-37(3)28(39)19-35-31(42)25(16-14-23-10-6-5-7-11-23)36-32(43)26-12-8-9-17-38(26)33(44)30(41)34(21,45)48-24/h5-7,10-11,21-22,24-27,45H,8-9,12-20H2,1-4H3,(H,35,42)(H,36,43)/t21-,22+,24+,25-,26+,27+,34-/m1/s1
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n/an/a 9.60n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against binding to FKBP12


J Med Chem 48: 5613-38 (2005)

More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50093080
PNG
(CHEMBL3586571)
Show SMILES COCCN1C(=O)CNc2ncc(nc12)-c1ccc(nc1C)-c1nc[nH]n1
Show InChI InChI=1S/C17H18N8O2/c1-10-11(3-4-12(22-10)15-20-9-21-24-15)13-7-18-16-17(23-13)25(5-6-27-2)14(26)8-19-16/h3-4,7,9H,5-6,8H2,1-2H3,(H,18,19)(H,20,21,24)
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n/an/a 10n/an/an/an/an/an/a



Celgene Corporation

Curated by ChEMBL


Assay Description
Inhibition of mTORC1 in human PC3 cells assessed as inhibition of p70S6K phosphorylation after 1 hr


J Med Chem 58: 5599-608 (2015)

More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50287768
PNG
(17-ethyl-1,14-dihydroxy-22,24-dimethoxy-12-[2-[3-m...)
Show SMILES CC[C@@H]1\C=C(C)\C[C@H](C)[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)C(\C)=C\[C@@H]1CC[C@@H](Oc2ccccc2)[C@@H](C1)OC
Show InChI InChI=1S/C48H71NO12/c1-10-34-23-28(2)22-29(3)43(58-9)44-41(57-8)25-31(5)48(55,61-44)45(52)46(53)49-21-15-14-18-36(49)47(54)60-42(32(6)37(50)27-38(34)51)30(4)24-33-19-20-39(40(26-33)56-7)59-35-16-12-11-13-17-35/h11-13,16-17,23-24,29,31-34,36-37,39-44,50,55H,10,14-15,18-22,25-27H2,1-9H3/b28-23+,30-24+/t29-,31+,32+,33-,34+,36-,37-,39+,40+,41-,42+,43-,44-,48+/m0/s1
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n/an/a 10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the competitive binding to FK506 binding protein 12 versus tritiated FK-506.


Bioorg Med Chem Lett 6: 2193-2196 (1996)

More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50093077
PNG
(CHEMBL3586568)
Show SMILES Cc1nc(ccc1-c1cnc2NCC(=O)N(C3CCOCC3)c2n1)-c1nc[nH]n1
Show InChI InChI=1S/C19H20N8O2/c1-11-13(2-3-14(24-11)17-22-10-23-26-17)15-8-20-18-19(25-15)27(16(28)9-21-18)12-4-6-29-7-5-12/h2-3,8,10,12H,4-7,9H2,1H3,(H,20,21)(H,22,23,26)
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n/an/a 10n/an/an/an/an/an/a



Celgene Corporation

Curated by ChEMBL


Assay Description
Inhibition of mTORC1 in human PC3 cells assessed as inhibition of p70S6K phosphorylation after 1 hr


J Med Chem 58: 5599-608 (2015)

More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50086078
PNG
(1-(2-Cyclohexyl-2-phenyl-acetyl)-piperidine-2-carb...)
Show SMILES COc1ccc(CCC(OC(=O)[C@@H]2CCCCN2C(=O)[C@H](C2CCCCC2)c2ccccc2)c2cccc(OCC(O)=O)c2)cc1OC
Show InChI InChI=1S/C39H47NO8/c1-45-34-22-20-27(24-35(34)46-2)19-21-33(30-16-11-17-31(25-30)47-26-36(41)42)48-39(44)32-18-9-10-23-40(32)38(43)37(28-12-5-3-6-13-28)29-14-7-4-8-15-29/h3,5-6,11-13,16-17,20,22,24-25,29,32-33,37H,4,7-10,14-15,18-19,21,23,26H2,1-2H3,(H,41,42)/t32-,33?,37-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



ARIAD Gene Therapeutics

Curated by ChEMBL


Assay Description
Binding affinity for Mutant F36V-FK506 binding protein by competitive assay based on fluorescence polarization.


J Med Chem 43: 1135-42 (2000)

More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50132558
PNG
((E)-(12S,13R,14S,17R,21S,23S,24R,25R,27R)-17-Ethyl...)
Show SMILES CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2OC([C@H](C)C[C@H]2OC)C(=O)C(=O)N2CCCCC2C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)C(\C)=C\[C@@H]1CC[C@@H](O)[C@@H](C1)OC
Show InChI InChI=1S/C43H69NO11/c1-10-30-18-24(2)17-25(3)19-36(52-8)41-37(53-9)21-27(5)40(54-41)38(48)42(49)44-16-12-11-13-31(44)43(50)55-39(28(6)33(46)23-34(30)47)26(4)20-29-14-15-32(45)35(22-29)51-7/h18,20,25,27-33,35-37,39-41,45-46H,10-17,19,21-23H2,1-9H3/b24-18+,26-20+/t25-,27+,28+,29-,30+,31?,32+,33-,35+,36-,37+,39+,40?,41+/m0/s1
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n/an/a 12n/an/an/an/an/an/a



ARIAD Gene Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of binding to Phe36Val (F36V) mutant of FK506 binding protein 12


Bioorg Med Chem Lett 13: 3181-4 (2003)

More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50093076
PNG
(CHEMBL3586567)
Show SMILES Cc1nc(ccc1-c1cnc2NCC(=O)N([C@H]3CC[C@H](O)CC3)c2n1)-c1nc[nH]n1
Show InChI InChI=1/C20H22N8O2/c1-11-14(6-7-15(25-11)18-23-10-24-27-18)16-8-21-19-20(26-16)28(17(30)9-22-19)12-2-4-13(29)5-3-12/h6-8,10,12-13,29H,2-5,9H2,1H3,(H,21,22)(H,23,24,27)/t12-,13-
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n/an/a 12n/an/an/an/an/an/a



Celgene Corporation

Curated by ChEMBL


Assay Description
Inhibition of mTORC1 in human PC3 cells assessed as inhibition of p70S6K phosphorylation after 1 hr


J Med Chem 58: 5599-608 (2015)

More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50064363
PNG
(2-{4-[2-(17-Ethyl-1,14-dihydroxy-23,25-dimethoxy-1...)
Show SMILES CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)C(\C)=C\C1CC[C@@H](OCC(=O)NCCc2ccccc2)[C@@H](C1)OC
Show InChI InChI=1S/C53H80N2O13/c1-10-39-25-32(2)24-33(3)26-45(64-8)49-46(65-9)28-35(5)53(62,68-49)50(59)51(60)55-23-15-14-18-40(55)52(61)67-48(36(6)41(56)30-42(39)57)34(4)27-38-19-20-43(44(29-38)63-7)66-31-47(58)54-22-21-37-16-12-11-13-17-37/h11-13,16-17,25,27,33,35-36,38-41,43-46,48-49,56,62H,10,14-15,18-24,26,28-31H2,1-9H3,(H,54,58)/b32-25+,34-27+/t33-,35+,36+,38?,39+,40-,41-,43+,44+,45-,46-,48+,49+,53+/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory binding activity against human Immunophilin-FK506 binding protein 12


J Med Chem 41: 1764-76 (1998)

More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50089447
PNG
(CHEMBL281297 | Rapamycin analogue)
Show SMILES CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](O)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O
Show InChI InChI=1S/C50H77NO13/c1-29-15-11-10-12-16-30(2)40(53)27-37-20-18-35(7)50(60,64-37)47(57)48(58)51-22-14-13-17-38(51)49(59)63-42(32(4)25-36-19-21-39(52)43(26-36)61-8)28-41(54)31(3)24-34(6)45(56)46(62-9)44(55)33(5)23-29/h10-12,15-16,24,29,31-33,35-40,42-43,45-46,52-53,56,60H,13-14,17-23,25-28H2,1-9H3/b12-10+,15-11+,30-16+,34-24+/t29-,31-,32-,33-,35-,36+,37+,38+,39-,40-,42+,43-,45-,46+,50-/m1/s1
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n/an/a 14n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for binding afifnity to FK506 binding protein 12 using Rapamycin as control, with an ascomycin conjugate of alkaline phosphat...


Bioorg Med Chem Lett 10: 1405-8 (2000)

More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50132542
PNG
((S)-1-[(S)-2-(3,4,5-Trimethoxy-phenyl)-butyryl]-pi...)
Show SMILES CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1cccnc1)c1cccc(OCC(O)=O)c1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C35H42N2O9/c1-5-27(25-19-30(42-2)33(44-4)31(20-25)43-3)34(40)37-17-7-6-13-28(37)35(41)46-29(15-14-23-10-9-16-36-21-23)24-11-8-12-26(18-24)45-22-32(38)39/h8-12,16,18-21,27-29H,5-7,13-15,17,22H2,1-4H3,(H,38,39)/t27-,28-,29+/m0/s1
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n/an/a 15n/an/an/an/an/an/a



ARIAD Gene Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of binding to Phe36Val (F36V) mutant of FK506 binding protein 12


Bioorg Med Chem Lett 13: 3181-4 (2003)

More data for this
Ligand-Target Pair
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