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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))
BDBM23346
PNG
(1-{4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3...)
Show SMILES COc1cc(OC)cc(c1)C(=O)C(=O)N1C2CCCC1C(=O)N1CCc3cc(OC)cc(OC)c3C21
Show InChI InChI=1S/C27H30N2O7/c1-33-17-11-16(12-18(13-17)34-2)25(30)27(32)29-20-6-5-7-21(29)26(31)28-9-8-15-10-19(35-3)14-22(36-4)23(15)24(20)28/h10-14,20-21,24H,5-9H2,1-4H3
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34 -41.2n/an/an/an/an/a8.015



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM23345
PNG
(1-(3,4-dichlorophenyl)-2-{4,6-dimethoxy-12-oxo-11,...)
Show SMILES COc1cc2CCN3C(C4CCCC(N4C(=O)C(=O)c4ccc(Cl)c(Cl)c4)C3=O)c2c(OC)c1
Show InChI InChI=1S/C25H24Cl2N2O5/c1-33-15-10-13-8-9-28-22(21(13)20(12-15)34-2)18-4-3-5-19(24(28)31)29(18)25(32)23(30)14-6-7-16(26)17(27)11-14/h6-7,10-12,18-19,22H,3-5,8-9H2,1-2H3
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34 -41.2n/an/an/an/an/a8.015



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM23347
PNG
(1-(3-chlorophenyl)-2-{4,6-dimethoxy-12-oxo-11,17-d...)
Show SMILES COc1cc2CCN3C(C4CCCC(N4C(=O)C(=O)c4cccc(Cl)c4)C3=O)c2c(OC)c1
Show InChI InChI=1S/C25H25ClN2O5/c1-32-17-12-14-9-10-27-22(21(14)20(13-17)33-2)18-7-4-8-19(24(27)30)28(18)25(31)23(29)15-5-3-6-16(26)11-15/h3,5-6,11-13,18-19,22H,4,7-10H2,1-2H3
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46 -40.5n/an/an/an/an/a8.015



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM23348
PNG
(1-{4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3...)
Show SMILES COc1cc2CCN3C(C4CCCC(N4C(=O)C(=O)c4ccc(OC)c(OC)c4)C3=O)c2c(OC)c1
Show InChI InChI=1S/C27H30N2O7/c1-33-17-12-15-10-11-28-24(23(15)22(14-17)36-4)18-6-5-7-19(26(28)31)29(18)27(32)25(30)16-8-9-20(34-2)21(13-16)35-3/h8-9,12-14,18-19,24H,5-7,10-11H2,1-4H3
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60 -39.8n/an/an/an/an/a8.015



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM23335
PNG
(1-{4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3...)
Show SMILES COc1cc2CCN3C(C4CCCC(N4C(=O)C(=O)c4cc(OC)c(OC)c(OC)c4)C3=O)c2c(OC)c1
Show InChI InChI=1S/C28H32N2O8/c1-34-17-11-15-9-10-29-24(23(15)20(14-17)35-2)18-7-6-8-19(27(29)32)30(18)28(33)25(31)16-12-21(36-3)26(38-5)22(13-16)37-4/h11-14,18-19,24H,6-10H2,1-5H3
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69 -39.5n/an/an/an/an/a8.015



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM23349
PNG
(1-(4-bromophenyl)-2-{4,6-dimethoxy-12-oxo-11,17-di...)
Show SMILES COc1cc2CCN3C(C4CCCC(N4C(=O)C(=O)c4ccc(Br)cc4)C3=O)c2c(OC)c1
Show InChI InChI=1S/C25H25BrN2O5/c1-32-17-12-15-10-11-27-22(21(15)20(13-17)33-2)18-4-3-5-19(24(27)30)28(18)25(31)23(29)14-6-8-16(26)9-7-14/h6-9,12-13,18-19,22H,3-5,10-11H2,1-2H3
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71 -39.4n/an/an/an/an/a8.015



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM23350
PNG
(1-(4-chlorophenyl)-2-{4,6-dimethoxy-12-oxo-11,17-d...)
Show SMILES COc1cc2CCN3C(C4CCCC(N4C(=O)C(=O)c4ccc(Cl)cc4)C3=O)c2c(OC)c1
Show InChI InChI=1S/C25H25ClN2O5/c1-32-17-12-15-10-11-27-22(21(15)20(13-17)33-2)18-4-3-5-19(24(27)30)28(18)25(31)23(29)14-6-8-16(26)9-7-14/h6-9,12-13,18-19,22H,3-5,10-11H2,1-2H3
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72 -39.4n/an/an/an/an/a8.015



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM23336
PNG
(1-{5-methyl-12-oxo-11,17-diazatetracyclo[11.3.1.0^...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)C(=O)N1C2CCCC1C(=O)N1CCc3ccc(C)cc3C21
Show InChI InChI=1S/C27H30N2O6/c1-15-8-9-16-10-11-28-23(18(16)12-15)19-6-5-7-20(26(28)31)29(19)27(32)24(30)17-13-21(33-2)25(35-4)22(14-17)34-3/h8-9,12-14,19-20,23H,5-7,10-11H2,1-4H3
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85 -39.0n/an/an/an/an/a8.015



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM23351
PNG
(1-{4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3...)
Show SMILES COc1cc2CCN3C(C4CCCC(N4C(=O)C(=O)c4ccccc4)C3=O)c2c(OC)c1
Show InChI InChI=1S/C25H26N2O5/c1-31-17-13-16-11-12-26-22(21(16)20(14-17)32-2)18-9-6-10-19(24(26)29)27(18)25(30)23(28)15-7-4-3-5-8-15/h3-5,7-8,13-14,18-19,22H,6,9-12H2,1-2H3
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100 -38.6n/an/an/an/an/a8.015



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM23337
PNG
(1-{7-methoxy-12-oxo-11,17-diazatetracyclo[11.3.1.0...)
Show SMILES COc1cccc2C3C4CCCC(N4C(=O)C(=O)c4cc(OC)c(OC)c(OC)c4)C(=O)N3CCc12
Show InChI InChI=1S/C27H30N2O7/c1-33-20-10-5-7-17-16(20)11-12-28-23(17)18-8-6-9-19(26(28)31)29(18)27(32)24(30)15-13-21(34-2)25(36-4)22(14-15)35-3/h5,7,10,13-14,18-19,23H,6,8-9,11-12H2,1-4H3
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105 -38.5n/an/an/an/an/a8.015



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM23352
PNG
(1-{4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3...)
Show SMILES COc1cc2CCN3C(C4CCCC(N4C(=O)C(=O)c4ccc(F)cc4)C3=O)c2c(OC)c1
Show InChI InChI=1S/C25H25FN2O5/c1-32-17-12-15-10-11-27-22(21(15)20(13-17)33-2)18-4-3-5-19(24(27)30)28(18)25(31)23(29)14-6-8-16(26)9-7-14/h6-9,12-13,18-19,22H,3-5,10-11H2,1-2H3
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110 -38.4n/an/an/an/an/a8.015



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM23353
PNG
(1-{4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3...)
Show SMILES CCc1ccc(cc1)C(=O)C(=O)N1C2CCCC1C(=O)N1CCc3cc(OC)cc(OC)c3C21
Show InChI InChI=1S/C27H30N2O5/c1-4-16-8-10-17(11-9-16)25(30)27(32)29-20-6-5-7-21(29)26(31)28-13-12-18-14-19(33-2)15-22(34-3)23(18)24(20)28/h8-11,14-15,20-21,24H,4-7,12-13H2,1-3H3
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123 -38.1n/an/an/an/an/a8.015



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM23338
PNG
(1-{5-chloro-12-oxo-11,17-diazatetracyclo[11.3.1.0^...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)C(=O)N1C2CCCC1C(=O)N1CCc3ccc(Cl)cc3C21
Show InChI InChI=1S/C26H27ClN2O6/c1-33-20-11-15(12-21(34-2)24(20)35-3)23(30)26(32)29-18-5-4-6-19(29)25(31)28-10-9-14-7-8-16(27)13-17(14)22(18)28/h7-8,11-13,18-19,22H,4-6,9-10H2,1-3H3
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126 -38.1n/an/an/an/an/a8.015



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM23354
PNG
(1-{4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3...)
Show SMILES COc1ccc(cc1)C(=O)C(=O)N1C2CCCC1C(=O)N1CCc3cc(OC)cc(OC)c3C21
Show InChI InChI=1S/C26H28N2O6/c1-32-17-9-7-15(8-10-17)24(29)26(31)28-19-5-4-6-20(28)25(30)27-12-11-16-13-18(33-2)14-21(34-3)22(16)23(19)27/h7-10,13-14,19-20,23H,4-6,11-12H2,1-3H3
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131 -38.0n/an/an/an/an/a8.015



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM23339
PNG
(1-{6-methoxy-12-oxo-11,17-diazatetracyclo[11.3.1.0...)
Show SMILES COc1ccc2C3C4CCCC(N4C(=O)C(=O)c4cc(OC)c(OC)c(OC)c4)C(=O)N3CCc2c1
Show InChI InChI=1S/C27H30N2O7/c1-33-17-8-9-18-15(12-17)10-11-28-23(18)19-6-5-7-20(26(28)31)29(19)27(32)24(30)16-13-21(34-2)25(36-4)22(14-16)35-3/h8-9,12-14,19-20,23H,5-7,10-11H2,1-4H3
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143 -37.8n/an/an/an/an/a8.015



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM23340
PNG
(1-{7-chloro-12-oxo-11,17-diazatetracyclo[11.3.1.0^...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)C(=O)N1C2CCCC1C(=O)N1CCc3c(Cl)cccc3C21
Show InChI InChI=1S/C26H27ClN2O6/c1-33-20-12-14(13-21(34-2)24(20)35-3)23(30)26(32)29-18-8-5-9-19(29)25(31)28-11-10-15-16(22(18)28)6-4-7-17(15)27/h4,6-7,12-13,18-19,22H,5,8-11H2,1-3H3
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152 -37.6n/an/an/an/an/a8.015



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM23341
PNG
(1-{6-chloro-12-oxo-11,17-diazatetracyclo[11.3.1.0^...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)C(=O)N1C2CCCC1C(=O)N1CCc3cc(Cl)ccc3C21
Show InChI InChI=1S/C26H27ClN2O6/c1-33-20-12-15(13-21(34-2)24(20)35-3)23(30)26(32)29-18-5-4-6-19(29)25(31)28-10-9-14-11-16(27)7-8-17(14)22(18)28/h7-8,11-13,18-19,22H,4-6,9-10H2,1-3H3
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171 -37.3n/an/an/an/an/a8.015



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM23342
PNG
(1-{4-fluoro-12-oxo-11,17-diazatetracyclo[11.3.1.0^...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)C(=O)N1C2CCCC1C(=O)N1CCc3cccc(F)c3C21
Show InChI InChI=1S/C26H27FN2O6/c1-33-19-12-15(13-20(34-2)24(19)35-3)23(30)26(32)29-17-8-5-9-18(29)25(31)28-11-10-14-6-4-7-16(27)21(14)22(17)28/h4,6-7,12-13,17-18,22H,5,8-11H2,1-3H3
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201 -36.9n/an/an/an/an/a8.015



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM23363
PNG
(17-[2-(4-chlorophenyl)-2-hydroxyacetyl]-4,6-dimeth...)
Show SMILES COc1cc2CCN3C(C4CCCC(N4C(=O)C(O)c4ccc(Cl)cc4)C3=O)c2c(OC)c1
Show InChI InChI=1S/C25H27ClN2O5/c1-32-17-12-15-10-11-27-22(21(15)20(13-17)33-2)18-4-3-5-19(24(27)30)28(18)25(31)23(29)14-6-8-16(26)9-7-14/h6-9,12-13,18-19,22-23,29H,3-5,10-11H2,1-2H3
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208 -36.9n/an/an/an/an/a8.015



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM23343
PNG
(1-{12-oxo-11,17-diazatetracyclo[11.3.1.0^{2,11}.0^...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)C(=O)N1C2CCCC1C(=O)N1CCc3ccccc3C21
Show InChI InChI=1S/C26H28N2O6/c1-32-20-13-16(14-21(33-2)24(20)34-3)23(29)26(31)28-18-9-6-10-19(28)25(30)27-12-11-15-7-4-5-8-17(15)22(18)27/h4-5,7-8,13-14,18-19,22H,6,9-12H2,1-3H3
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217 -36.8n/an/an/an/an/a8.015



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM23344
PNG
(1-{5-fluoro-12-oxo-11,17-diazatetracyclo[11.3.1.0^...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)C(=O)N1C2CCCC1C(=O)N1CCc3ccc(F)cc3C21
Show InChI InChI=1S/C26H27FN2O6/c1-33-20-11-15(12-21(34-2)24(20)35-3)23(30)26(32)29-18-5-4-6-19(29)25(31)28-10-9-14-7-8-16(27)13-17(14)22(18)28/h7-8,11-13,18-19,22H,4-6,9-10H2,1-3H3
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225 -36.7n/an/an/an/an/a8.015



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM23356
PNG
(1-{4,6-dimethoxy-12-oxo-11,17-diazatetracyclo[11.3...)
Show SMILES COc1cc2CCN3C(C4CCCC(N4C(=O)C(=O)c4ccccc4O)C3=O)c2c(OC)c1
Show InChI InChI=1S/C25H26N2O6/c1-32-15-12-14-10-11-26-22(21(14)20(13-15)33-2)17-7-5-8-18(24(26)30)27(17)25(31)23(29)16-6-3-4-9-19(16)28/h3-4,6,9,12-13,17-18,22,28H,5,7-8,10-11H2,1-2H3
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238 -36.5n/an/an/an/an/a8.015



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM23357
PNG
(1-(2,3-dichlorophenyl)-2-{4,6-dimethoxy-12-oxo-11,...)
Show SMILES COc1cc2CCN3C(C4CCCC(N4C(=O)C(=O)c4cccc(Cl)c4Cl)C3=O)c2c(OC)c1
Show InChI InChI=1S/C25H24Cl2N2O5/c1-33-14-11-13-9-10-28-22(20(13)19(12-14)34-2)17-7-4-8-18(24(28)31)29(17)25(32)23(30)15-5-3-6-16(26)21(15)27/h3,5-6,11-12,17-18,22H,4,7-10H2,1-2H3
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282 -36.1n/an/an/an/an/a8.015



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM23358
PNG
(1-(2-chlorophenyl)-2-{4,6-dimethoxy-12-oxo-11,17-d...)
Show SMILES COc1cc2CCN3C(C4CCCC(N4C(=O)C(=O)c4ccccc4Cl)C3=O)c2c(OC)c1
Show InChI InChI=1S/C25H25ClN2O5/c1-32-15-12-14-10-11-27-22(21(14)20(13-15)33-2)18-8-5-9-19(24(27)30)28(18)25(31)23(29)16-6-3-4-7-17(16)26/h3-4,6-7,12-13,18-19,22H,5,8-11H2,1-2H3
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583 -34.4n/an/an/an/an/a8.015



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM23359
PNG
(1-(2,4-dichlorophenyl)-2-{4,6-dimethoxy-12-oxo-11,...)
Show SMILES COc1cc2CCN3C(C4CCCC(N4C(=O)C(=O)c4ccc(Cl)cc4Cl)C3=O)c2c(OC)c1
Show InChI InChI=1S/C25H24Cl2N2O5/c1-33-15-10-13-8-9-28-22(21(13)20(12-15)34-2)18-4-3-5-19(24(28)31)29(18)25(32)23(30)16-7-6-14(26)11-17(16)27/h6-7,10-12,18-19,22H,3-5,8-9H2,1-2H3
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586 -34.4n/an/an/an/an/a8.015



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM23360
PNG
(1-[4-(diethylamino)phenyl]-2-{4,6-dimethoxy-12-oxo...)
Show SMILES CCN(CC)c1ccc(cc1)C(=O)C(=O)N1C2CCCC1C(=O)N1CCc3cc(OC)cc(OC)c3C21
Show InChI InChI=1S/C29H35N3O5/c1-5-30(6-2)20-12-10-18(11-13-20)27(33)29(35)32-22-8-7-9-23(32)28(34)31-15-14-19-16-21(36-3)17-24(37-4)25(19)26(22)31/h10-13,16-17,22-23,26H,5-9,14-15H2,1-4H3
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1.00E+3 -33.1n/an/an/an/an/a8.015



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM23364
PNG
(17-[2-(4-chlorophenyl)acetyl]-4,6-dimethoxy-11,17-...)
Show SMILES COc1cc2CCN3C(C4CCCC(N4C(=O)Cc4ccc(Cl)cc4)C3=O)c2c(OC)c1
Show InChI InChI=1S/C25H27ClN2O4/c1-31-18-13-16-10-11-27-24(23(16)21(14-18)32-2)19-4-3-5-20(25(27)30)28(19)22(29)12-15-6-8-17(26)9-7-15/h6-9,13-14,19-20,24H,3-5,10-12H2,1-2H3
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3.10E+3 -30.4n/an/an/an/an/a8.015



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM23361
PNG
(1-(2,5-dichlorophenyl)-2-{4,6-dimethoxy-12-oxo-11,...)
Show SMILES COc1cc2CCN3C(C4CCCC(N4C(=O)C(=O)c4cc(Cl)ccc4Cl)C3=O)c2c(OC)c1
Show InChI InChI=1S/C25H24Cl2N2O5/c1-33-15-10-13-8-9-28-22(21(13)20(12-15)34-2)18-4-3-5-19(24(28)31)29(18)25(32)23(30)16-11-14(26)6-7-17(16)27/h6-7,10-12,18-19,22H,3-5,8-9H2,1-2H3
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8.10E+3 -28.1n/an/an/an/an/a8.015



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM23362
PNG
(1-(3,5-di-tert-butyl-4-hydroxyphenyl)-2-{4,6-dimet...)
Show SMILES COc1cc2CCN3C(C4CCCC(N4C(=O)C(=O)c4cc(c(O)c(c4)C(C)(C)C)C(C)(C)C)C3=O)c2c(OC)c1
Show InChI InChI=1S/C33H42N2O6/c1-32(2,3)21-15-19(16-22(29(21)37)33(4,5)6)28(36)31(39)35-23-10-9-11-24(35)30(38)34-13-12-18-14-20(40-7)17-25(41-8)26(18)27(23)34/h14-17,23-24,27,37H,9-13H2,1-8H3
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2.08E+4 -25.8n/an/an/an/an/a8.015



Pfizer



Assay Description
PPIase(Rotamase) activity of FKBP12 was assayed using the peptide N-succinyl Ala-Leu-Pro-Phe p-nitroanilide as substrate. It is based on the observat...


J Med Chem 49: 1202-6 (2006)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2BR8QG9
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM23334
PNG
(3-(pyridin-3-yl)propyl (2S)-1-(3,3-dimethyl-2-oxop...)
Show SMILES CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)OCCCc1cccnc1
Show InChI InChI=1S/C20H28N2O4/c1-4-20(2,3)17(23)18(24)22-12-6-10-16(22)19(25)26-13-7-9-15-8-5-11-21-14-15/h5,8,11,14,16H,4,6-7,9-10,12-13H2,1-3H3/t16-/m0/s1
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0.0100n/an/an/an/an/an/an/an/a



Guilford Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Ability to inhibit peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12


Bioorg Med Chem Lett 12: 1429-33 (2002)


Article DOI: 10.1016/s0960-894x(02)00146-4
BindingDB Entry DOI: 10.7270/Q23J3C9S
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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0.200n/an/an/an/an/an/an/an/a



Guilford Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit FK506 binding protein 12 rotamase activity


J Med Chem 41: 5119-43 (1999)


Article DOI: 10.1021/jm980307x
BindingDB Entry DOI: 10.7270/Q22B8ZP8
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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0.400n/an/an/an/an/an/an/an/a



Guilford Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit FK506 binding protein 12 rotamase activity


J Med Chem 41: 5119-43 (1999)


Article DOI: 10.1021/jm980307x
BindingDB Entry DOI: 10.7270/Q22B8ZP8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50068608
PNG
(1-[2-Oxo-2-(3,4,5-trimethoxy-phenyl)-acetyl]-piper...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)C(=O)N1CCCCC1C(=O)OC(CCCc1ccccc1)CCCc1cccnc1
Show InChI InChI=1S/C35H42N2O7/c1-41-30-22-27(23-31(42-2)33(30)43-3)32(38)34(39)37-21-8-7-19-29(37)35(40)44-28(17-9-14-25-12-5-4-6-13-25)18-10-15-26-16-11-20-36-24-26/h4-6,11-13,16,20,22-24,28-29H,7-10,14-15,17-19,21H2,1-3H3
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0.5n/an/an/an/an/an/an/an/a



Guilford Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit FK506 binding protein 12 rotamase activity


J Med Chem 41: 5119-43 (1999)


Article DOI: 10.1021/jm980307x
BindingDB Entry DOI: 10.7270/Q22B8ZP8
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM36608
PNG
(Rapamycin C-7, analog 1)
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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0.600n/an/an/a 1n/an/an/an/a



SmithKline Beecham Pharmaceuticals



Assay Description
FKBP12 assay using rapamycin analogs.


Chem Biol 2: 471-81 (1995)


Article DOI: 10.1124/jpet.104.065391
BindingDB Entry DOI: 10.7270/Q2CZ35J2
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50408684
PNG
(CHEMBL2052020 | L-685818)
Show SMILES CC[C@@H]1\C=C(C)/[C@@H](O)[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/C43H69NO13/c1-10-29-18-23(2)37(48)24(3)19-35(54-8)39-36(55-9)20-26(5)43(52,57-39)40(49)41(50)44-16-12-11-13-30(44)42(51)56-38(27(6)32(46)22-33(29)47)25(4)17-28-14-15-31(45)34(21-28)53-7/h17-18,24,26-32,34-39,45-46,48,52H,10-16,19-22H2,1-9H3/b23-18-,25-17+/t24-,26+,27+,28-,29+,30-,31+,32-,34+,35-,36-,37+,38+,39+,43+/m0/s1
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0.700n/an/an/an/an/an/an/an/a



Guilford Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit FK506 binding protein 12 rotamase activity


J Med Chem 41: 5119-43 (1999)


Article DOI: 10.1021/jm980307x
BindingDB Entry DOI: 10.7270/Q22B8ZP8
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50068556
PNG
(1-[2-Oxo-2-(3,4,5-trimethoxy-phenyl)-acetyl]-piper...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)C(=O)N1CCCCC1C(=O)OC(CCCc1ccccc1)CCCc1ccccn1
Show InChI InChI=1S/C35H42N2O7/c1-41-30-23-26(24-31(42-2)33(30)43-3)32(38)34(39)37-22-10-8-20-29(37)35(40)44-28(18-11-15-25-13-5-4-6-14-25)19-12-17-27-16-7-9-21-36-27/h4-7,9,13-14,16,21,23-24,28-29H,8,10-12,15,17-20,22H2,1-3H3
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1n/an/an/an/an/an/an/an/a



Guilford Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit FK506 binding protein 12 rotamase activity


J Med Chem 41: 5119-43 (1999)


Article DOI: 10.1021/jm980307x
BindingDB Entry DOI: 10.7270/Q22B8ZP8
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM36612
PNG
(Rapamycin C-7, analog 6a)
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)SC)CC[C@H]1O
Show InChI InChI=1S/C51H79NO12S/c1-30-16-12-11-13-17-31(2)44(65-10)28-38-21-19-36(7)51(60,64-38)48(57)49(58)52-23-15-14-18-39(52)50(59)63-42(33(4)26-37-20-22-40(53)43(27-37)61-8)29-41(54)32(3)25-35(6)46(56)47(62-9)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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1n/an/an/a 4n/an/an/an/a



SmithKline Beecham Pharmaceuticals



Assay Description
FKBP12 assay using rapamycin analogs.


Chem Biol 2: 471-81 (1995)


Article DOI: 10.1124/jpet.104.065391
BindingDB Entry DOI: 10.7270/Q2CZ35J2
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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1n/an/an/a 30n/an/an/an/a



SmithKline Beecham Pharmaceuticals



Assay Description
FKBP12 assay using rapamycin analogs.


Chem Biol 2: 471-81 (1995)


Article DOI: 10.1124/jpet.104.065391
BindingDB Entry DOI: 10.7270/Q2CZ35J2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50113103
PNG
(1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-car...)
Show SMILES CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)NCCCc1ccccc1
Show InChI InChI=1S/C21H30N2O3/c1-4-21(2,3)18(24)20(26)23-15-9-13-17(23)19(25)22-14-8-12-16-10-6-5-7-11-16/h5-7,10-11,17H,4,8-9,12-15H2,1-3H3,(H,22,25)/t17-/m0/s1
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1n/an/an/an/an/an/an/an/a



Guilford Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Ability to inhibit peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12


Bioorg Med Chem Lett 12: 1429-33 (2002)


Article DOI: 10.1016/s0960-894x(02)00146-4
BindingDB Entry DOI: 10.7270/Q23J3C9S
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM36613
PNG
(Rapamycin C-7, analog 6b)
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)SC)CC[C@H]1O
Show InChI InChI=1S/C51H79NO12S/c1-30-16-12-11-13-17-31(2)44(65-10)28-38-21-19-36(7)51(60,64-38)48(57)49(58)52-23-15-14-18-39(52)50(59)63-42(33(4)26-37-20-22-40(53)43(27-37)61-8)29-41(54)32(3)25-35(6)46(56)47(62-9)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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1n/an/an/a 4n/an/an/an/a



SmithKline Beecham Pharmaceuticals



Assay Description
FKBP12 assay using rapamycin analogs.


Chem Biol 2: 471-81 (1995)


Article DOI: 10.1124/jpet.104.065391
BindingDB Entry DOI: 10.7270/Q2CZ35J2
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50068597
PNG
(1-[2-Oxo-2-(3,4,5-trimethoxy-phenyl)-acetyl]-piper...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)C(=O)N1CCCCC1C(=O)OC(CCCc1ccccc1)CCCc1ccccc1
Show InChI InChI=1S/C36H43NO7/c1-41-31-24-28(25-32(42-2)34(31)43-3)33(38)35(39)37-23-11-10-22-30(37)36(40)44-29(20-12-18-26-14-6-4-7-15-26)21-13-19-27-16-8-5-9-17-27/h4-9,14-17,24-25,29-30H,10-13,18-23H2,1-3H3
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1n/an/an/an/an/an/an/an/a



Guilford Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit FK506 binding protein 12 rotamase activity


J Med Chem 41: 5119-43 (1999)


Article DOI: 10.1021/jm980307x
BindingDB Entry DOI: 10.7270/Q22B8ZP8
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM36627
PNG
(Rapamycin C-7, analog 16a)
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)OCc2ccc(Cl)cc2)CC[C@H]1O
Show InChI InChI=1S/C57H82ClNO13/c1-34-15-11-10-12-16-35(2)48(70-33-41-19-22-43(58)23-20-41)31-44-24-18-40(7)57(67,72-44)54(64)55(65)59-26-14-13-17-45(59)56(66)71-49(37(4)29-42-21-25-46(60)50(30-42)68-8)32-47(61)36(3)28-39(6)52(63)53(69-9)51(62)38(5)27-34/h10-12,15-16,19-20,22-23,28,34,36-38,40,42,44-46,48-50,52-53,60,63,67H,13-14,17-18,21,24-27,29-33H2,1-9H3/b12-10+,15-11+,35-16+,39-28+/t34-,36-,37-,38-,40-,42+,44+,45+,46-,48-,49+,50-,52-,53+,57-/m1/s1
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1n/an/an/a 45n/an/an/an/a



SmithKline Beecham Pharmaceuticals



Assay Description
FKBP12 assay using rapamycin analogs.


Chem Biol 2: 471-81 (1995)


Article DOI: 10.1124/jpet.104.065391
BindingDB Entry DOI: 10.7270/Q2CZ35J2
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM36623
PNG
(Rapamycin C-7, analog 12)
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)\CC[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/C50H77NO12/c1-30-15-11-10-12-16-31(2)25-34(5)44(54)46(61-9)45(55)35(6)26-32(3)41(53)29-42(33(4)27-37-20-23-40(52)43(28-37)60-8)62-49(58)39-17-13-14-24-51(39)48(57)47(56)50(59)36(7)19-22-38(63-50)21-18-30/h10-12,15-16,26,31-34,36-40,42-43,45-46,52,55,59H,13-14,17-25,27-29H2,1-9H3/b11-10+,16-12+,30-15+,35-26+/t31-,32-,33-,34-,36-,37+,38-,39+,40-,42+,43-,45-,46+,50-/m1/s1
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1n/an/an/a 2n/an/an/an/a



SmithKline Beecham Pharmaceuticals



Assay Description
FKBP12 assay using rapamycin analogs.


Chem Biol 2: 471-81 (1995)


Article DOI: 10.1124/jpet.104.065391
BindingDB Entry DOI: 10.7270/Q2CZ35J2
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM36622
PNG
(Rapamycin C-7, analog 11b)
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)c2ccc[nH]2)CC[C@H]1O
Show InChI InChI=1S/C54H80N2O12/c1-32-16-11-10-12-17-33(2)41(42-18-15-24-55-42)30-40-22-20-38(7)54(64,68-40)51(61)52(62)56-25-14-13-19-43(56)53(63)67-46(35(4)28-39-21-23-44(57)47(29-39)65-8)31-45(58)34(3)27-37(6)49(60)50(66-9)48(59)36(5)26-32/h10-12,15-18,24,27,32,34-36,38-41,43-44,46-47,49-50,55,57,60,64H,13-14,19-23,25-26,28-31H2,1-9H3/b12-10+,16-11+,33-17+,37-27+/t32-,34-,35-,36-,38-,39+,40+,41+,43+,44-,46+,47-,49-,50+,54-/m1/s1
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1.5n/an/an/a 70n/an/an/an/a



SmithKline Beecham Pharmaceuticals



Assay Description
FKBP12 assay using rapamycin analogs.


Chem Biol 2: 471-81 (1995)


Article DOI: 10.1124/jpet.104.065391
BindingDB Entry DOI: 10.7270/Q2CZ35J2
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50068564
PNG
(1-(3,3-Dimethyl-2-oxo-butyryl)-piperidine-2-carbox...)
Show SMILES CC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OCCCc1ccccc1
Show InChI InChI=1S/C21H29NO4/c1-21(2,3)18(23)19(24)22-14-8-7-13-17(22)20(25)26-15-9-12-16-10-5-4-6-11-16/h4-6,10-11,17H,7-9,12-15H2,1-3H3
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2n/an/an/an/an/an/an/an/a



Guilford Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit FK506 binding protein 12 rotamase activity


J Med Chem 41: 5119-43 (1999)


Article DOI: 10.1021/jm980307x
BindingDB Entry DOI: 10.7270/Q22B8ZP8
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50403490
PNG
(CHEMBL312157)
Show SMILES COC(CC(C)C)[C@@H]1CC[C@@H](C)[C@@](O)(C1)C(=O)C(=O)N1CCCC[C@H]1C(=O)OCc1ccccc1
Show InChI InChI=1S/C28H41NO6/c1-19(2)16-24(34-4)22-14-13-20(3)28(33,17-22)25(30)26(31)29-15-9-8-12-23(29)27(32)35-18-21-10-6-5-7-11-21/h5-7,10-11,19-20,22-24,33H,8-9,12-18H2,1-4H3/t20-,22-,23+,24?,28+/m1/s1
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2.80n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against FK506 binding protein 12 was determined


Bioorg Med Chem Lett 5: 2489-2494 (1995)


Article DOI: 10.1016/0960-894X(95)00429-W
BindingDB Entry DOI: 10.7270/Q24Q7W66
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50068578
PNG
(1-[2-Oxo-2-(3,4,5-trimethoxy-phenyl)-acetyl]-piper...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)C(=O)N1CCCCC1C(=O)OC(CCCc1ccccc1)CCc1cccnc1
Show InChI InChI=1S/C34H40N2O7/c1-40-29-21-26(22-30(41-2)32(29)42-3)31(37)33(38)36-20-8-7-16-28(36)34(39)43-27(18-17-25-14-10-19-35-23-25)15-9-13-24-11-5-4-6-12-24/h4-6,10-12,14,19,21-23,27-28H,7-9,13,15-18,20H2,1-3H3
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3n/an/an/an/an/an/an/an/a



Guilford Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit FK506 binding protein 12 rotamase activity


J Med Chem 41: 5119-43 (1999)


Article DOI: 10.1021/jm980307x
BindingDB Entry DOI: 10.7270/Q22B8ZP8
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM36619
PNG
(Rapamycin C-7, analog 10a)
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)c2ccco2)CC[C@H]1O
Show InChI InChI=1S/C54H79NO13/c1-32-16-11-10-12-17-33(2)41(45-19-15-25-66-45)30-40-22-20-38(7)54(63,68-40)51(60)52(61)55-24-14-13-18-42(55)53(62)67-46(35(4)28-39-21-23-43(56)47(29-39)64-8)31-44(57)34(3)27-37(6)49(59)50(65-9)48(58)36(5)26-32/h10-12,15-17,19,25,27,32,34-36,38-43,46-47,49-50,56,59,63H,13-14,18,20-24,26,28-31H2,1-9H3/b12-10+,16-11+,33-17+,37-27+/t32-,34-,35-,36-,38-,39+,40+,41-,42+,43-,46+,47-,49-,50+,54-/m1/s1
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3n/an/an/a 20n/an/an/an/a



SmithKline Beecham Pharmaceuticals



Assay Description
FKBP12 assay using rapamycin analogs.


Chem Biol 2: 471-81 (1995)


Article DOI: 10.1124/jpet.104.065391
BindingDB Entry DOI: 10.7270/Q2CZ35J2
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50068573
PNG
(1-(2-Oxo-2-phenyl-acetyl)-piperidine-2-carboxylic ...)
Show SMILES O=C(OC(CCCc1ccccc1)CCCc1ccccc1)C1CCCCN1C(=O)C(=O)c1ccccc1
Show InChI InChI=1S/C33H37NO4/c35-31(28-20-8-3-9-21-28)32(36)34-25-11-10-24-30(34)33(37)38-29(22-12-18-26-14-4-1-5-15-26)23-13-19-27-16-6-2-7-17-27/h1-9,14-17,20-21,29-30H,10-13,18-19,22-25H2
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3n/an/an/an/an/an/an/an/a



Guilford Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit FK506 binding protein 12 rotamase activity


J Med Chem 41: 5119-43 (1999)


Article DOI: 10.1021/jm980307x
BindingDB Entry DOI: 10.7270/Q22B8ZP8
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50068590
PNG
(1-(3,3-Dimethyl-2-oxo-butyryl)-pyrrolidine-2-carbo...)
Show SMILES CC(C)(C)C(=O)C(=O)N1CCCC1C(=O)OCCCc1cccnc1
Show InChI InChI=1S/C19H26N2O4/c1-19(2,3)16(22)17(23)21-11-5-9-15(21)18(24)25-12-6-8-14-7-4-10-20-13-14/h4,7,10,13,15H,5-6,8-9,11-12H2,1-3H3
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3n/an/an/an/an/an/an/an/a



Guilford Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit FK506 binding protein 12 rotamase activity


J Med Chem 41: 5119-43 (1999)


Article DOI: 10.1021/jm980307x
BindingDB Entry DOI: 10.7270/Q22B8ZP8
More data for this
Ligand-Target Pair
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