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PDB code 1F40

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 6 hits Enzyme Inhibition Constant Data   
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)

  (107/107 = 100%)
(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 |r|
Show InChI InChI=1/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-/s2
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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)

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

  (107/107 = 100%)
(Homo sapiens (human))
BDBM50068547
PNG
(1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-car...)
Show SMILES CCC(C)(C)C(=O)C(=O)N1CCCC1C(=O)OCCCc1cccnc1
Show InChI InChI=1/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
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7.5n/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)

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

  (107/107 = 100%)
(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 |r|
Show InChI InChI=1/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-/s2
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7.5n/an/an/an/an/an/an/an/a



Guilford Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against FK506 binding protein 12


J Med Chem 45: 3549-57 (2002)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Immunophilin FKBP12

  (104/107 = 97%)
(Bos taurus (bovine))
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 |r|
Show InChI InChI=1/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-/s2
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7.5 -42.5n/an/an/an/an/a8.00



Guilford Pharmaceuticals, Inc.



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 45: 3558-68 (2002)

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

  (107/107 = 100%)
(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 |r|
Show InChI InChI=1/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-/s2
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7.5n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
The compound was tested for binding affinity against rotamase


J Med Chem 41: 3928-39 (1998)

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

  (107/107 = 100%)
(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 |r|
Show InChI InChI=1/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-/s2
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n/an/a 1.24E+3n/an/an/an/an/an/a



Max Planck Institute of Psychiatry

Curated by ChEMBL


Assay Description
Binding affinity to FKBP12 by fluorescence polarization assay


J Med Chem 55: 4114-22 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output