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Compile Data Set for Download or QSAR

Found 13 hits from ARIAD Gene Therapeutics, Inc.   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
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)


Article DOI: 10.1016/s0960-894x(03)00707-8
BindingDB Entry DOI: 10.7270/Q2BV7G0S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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)


Article DOI: 10.1016/s0960-894x(03)00707-8
BindingDB Entry DOI: 10.7270/Q2BV7G0S
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)


Article DOI: 10.1016/s0960-894x(03)00707-8
BindingDB Entry DOI: 10.7270/Q2BV7G0S
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)


Article DOI: 10.1016/s0960-894x(03)00707-8
BindingDB Entry DOI: 10.7270/Q2BV7G0S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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)


Article DOI: 10.1016/s0960-894x(03)00707-8
BindingDB Entry DOI: 10.7270/Q2BV7G0S
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)


Article DOI: 10.1016/s0960-894x(03)00707-8
BindingDB Entry DOI: 10.7270/Q2BV7G0S
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50132560
PNG
((S)-1-((S)-2-Benzo[1,3]dioxol-5-yl-butyryl)-piperi...)
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)c1ccc2OCOc2c1
Show InChI InChI=1S/C36H41NO10/c1-4-27(24-13-16-31-33(20-24)46-22-45-31)35(40)37-17-6-5-10-28(37)36(41)47-29(25-8-7-9-26(19-25)44-21-34(38)39)14-11-23-12-15-30(42-2)32(18-23)43-3/h7-9,12-13,15-16,18-20,27-29H,4-6,10-11,14,17,21-22H2,1-3H3,(H,38,39)/t27-,28-,29+/m0/s1
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n/an/a 26n/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)


Article DOI: 10.1016/s0960-894x(03)00707-8
BindingDB Entry DOI: 10.7270/Q2BV7G0S
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50132544
PNG
((S)-1-((S)-2-Phenyl-butyryl)-piperidine-2-carboxyl...)
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)c1ccccc1
Show InChI InChI=1S/C35H41NO8/c1-4-28(25-11-6-5-7-12-25)34(39)36-20-9-8-15-29(36)35(40)44-30(26-13-10-14-27(22-26)43-23-33(37)38)18-16-24-17-19-31(41-2)32(21-24)42-3/h5-7,10-14,17,19,21-22,28-30H,4,8-9,15-16,18,20,23H2,1-3H3,(H,37,38)/t28-,29-,30+/m0/s1
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n/an/a 40n/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)


Article DOI: 10.1016/s0960-894x(03)00707-8
BindingDB Entry DOI: 10.7270/Q2BV7G0S
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50132544
PNG
((S)-1-((S)-2-Phenyl-butyryl)-piperidine-2-carboxyl...)
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)c1ccccc1
Show InChI InChI=1S/C35H41NO8/c1-4-28(25-11-6-5-7-12-25)34(39)36-20-9-8-15-29(36)35(40)44-30(26-13-10-14-27(22-26)43-23-33(37)38)18-16-24-17-19-31(41-2)32(21-24)42-3/h5-7,10-14,17,19,21-22,28-30H,4,8-9,15-16,18,20,23H2,1-3H3,(H,37,38)/t28-,29-,30+/m0/s1
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n/an/a 40n/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)


Article DOI: 10.1016/s0960-894x(03)00707-8
BindingDB Entry DOI: 10.7270/Q2BV7G0S
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50132556
PNG
((S)-1-(3,3-Dimethyl-2-oxo-pentanoyl)-piperidine-2-...)
Show SMILES CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(O)=O)c1
Show InChI InChI=1S/C32H41NO9/c1-6-32(2,3)29(36)30(37)33-17-8-7-12-24(33)31(38)42-25(22-10-9-11-23(19-22)41-20-28(34)35)15-13-21-14-16-26(39-4)27(18-21)40-5/h9-11,14,16,18-19,24-25H,6-8,12-13,15,17,20H2,1-5H3,(H,34,35)/t24-,25+/m0/s1
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n/an/a 44n/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)


Article DOI: 10.1016/s0960-894x(03)00707-8
BindingDB Entry DOI: 10.7270/Q2BV7G0S
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50132551
PNG
(1-(1-Ethyl-propylcarbamoyl)-piperidine-2-carboxyli...)
Show SMILES CCC(CC)NC(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(O)=O)c1
Show InChI InChI=1S/C31H42N2O8/c1-5-23(6-2)32-31(37)33-17-8-7-12-25(33)30(36)41-26(22-10-9-11-24(19-22)40-20-29(34)35)15-13-21-14-16-27(38-3)28(18-21)39-4/h9-11,14,16,18-19,23,25-26H,5-8,12-13,15,17,20H2,1-4H3,(H,32,37)(H,34,35)/t25-,26+/m0/s1
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n/an/a 64n/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)


Article DOI: 10.1016/s0960-894x(03)00707-8
BindingDB Entry DOI: 10.7270/Q2BV7G0S
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50132547
PNG
(1-Phenylacetyl-piperidine-2-carboxylic acid 1-(3-c...)
Show SMILES COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)Cc2ccccc2)c2cccc(OCC(O)=O)c2)cc1OC
Show InChI InChI=1S/C33H37NO8/c1-39-29-17-15-24(19-30(29)40-2)14-16-28(25-11-8-12-26(21-25)41-22-32(36)37)42-33(38)27-13-6-7-18-34(27)31(35)20-23-9-4-3-5-10-23/h3-5,8-12,15,17,19,21,27-28H,6-7,13-14,16,18,20,22H2,1-2H3,(H,36,37)/t27-,28+/m0/s1
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n/an/a 1.53E+3n/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)


Article DOI: 10.1016/s0960-894x(03)00707-8
BindingDB Entry DOI: 10.7270/Q2BV7G0S
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50132547
PNG
(1-Phenylacetyl-piperidine-2-carboxylic acid 1-(3-c...)
Show SMILES COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)Cc2ccccc2)c2cccc(OCC(O)=O)c2)cc1OC
Show InChI InChI=1S/C33H37NO8/c1-39-29-17-15-24(19-30(29)40-2)14-16-28(25-11-8-12-26(21-25)41-22-32(36)37)42-33(38)27-13-6-7-18-34(27)31(35)20-23-9-4-3-5-10-23/h3-5,8-12,15,17,19,21,27-28H,6-7,13-14,16,18,20,22H2,1-2H3,(H,36,37)/t27-,28+/m0/s1
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n/an/a 1.53E+3n/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)


Article DOI: 10.1016/s0960-894x(03)00707-8
BindingDB Entry DOI: 10.7270/Q2BV7G0S
More data for this
Ligand-Target Pair