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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 243.2
BDBM50068571
Wt: 227.2
BDBM50068549
Wt: 201.2
BDBM50121347
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Wt: 239.2
BDBM50228095
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Wt: 219.2
BDBM50228141
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Wt: 216.2
BDBM50228104
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Wt: 249.3
BDBM50228112
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Wt: 249.3
BDBM50228114
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Wt: 249.3
BDBM50228160
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Wt: 239.2
BDBM50228119
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Wt: 236.2
BDBM50228170
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Wt: 210.2
BDBM50228171
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Wt: 237.3
BDBM50228127
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Wt: 249.3
BDBM50228128
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Wt: 221.2
BDBM50228138
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Displayed 1 to 15 (of 668 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 25 hits in this display   
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))
BDBM50068571
PNG
(1-Methoxyoxalyl-piperidine-2-carboxylic acid ethyl...)
Show SMILES CCOC(=O)C1CCCCN1C(=O)C(=O)OC
Show InChI InChI=1S/C11H17NO5/c1-3-17-10(14)8-6-4-5-7-12(8)9(13)11(15)16-2/h8H,3-7H2,1-2H3
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PubMed
>1.00E+4n/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))
BDBM50068549
PNG
(1-(2-Oxo-propionyl)-piperidine-2-carboxylic acid e...)
Show SMILES CCOC(=O)C1CCCCN1C(=O)C(C)=O
Show InChI InChI=1S/C11H17NO4/c1-3-16-11(15)9-6-4-5-7-12(9)10(14)8(2)13/h9H,3-7H2,1-2H3
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>1.00E+4n/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
FK506 binding protein 12


(Gallus gallus)
BDBM50068571
PNG
(1-Methoxyoxalyl-piperidine-2-carboxylic acid ethyl...)
Show SMILES CCOC(=O)C1CCCCN1C(=O)C(=O)OC
Show InChI InChI=1S/C11H17NO5/c1-3-17-10(14)8-6-4-5-7-12(8)9(13)11(15)16-2/h8H,3-7H2,1-2H3
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>1.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of binding to FKBP12 receptor


Bioorg Med Chem Lett 7: 1785-1790 (1997)


Article DOI: 10.1016/S0960-894X(97)00304-1
BindingDB Entry DOI: 10.7270/Q2PZ58TF
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50121347
PNG
(CHEMBL625 | THIABENDAZOLE)
Show SMILES c1nc(cs1)-c1nc2ccccc2[nH]1
Show InChI InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)
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2.45E+5n/an/an/an/an/an/an/an/a



AstraZeneca R&D

Curated by ChEMBL


Assay Description
Binding affinity towards cytochrome P450 2C9


J Med Chem 47: 907-14 (2004)


Article DOI: 10.1021/jm030972s
BindingDB Entry DOI: 10.7270/Q2ZK5HF3
More data for this
Ligand-Target Pair
Methionine Aminopeptidase (MAP)


(Escherichia coli (strain K12))
BDBM50121347
PNG
(CHEMBL625 | THIABENDAZOLE)
Show SMILES c1nc(cs1)-c1nc2ccccc2[nH]1
Show InChI InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)
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n/an/a 472n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of Co2+ loaded MetAP expressed in Escherichia coli


J Med Chem 49: 511-22 (2006)


Article DOI: 10.1021/jm050476z
BindingDB Entry DOI: 10.7270/Q2N58KXD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50121347
PNG
(CHEMBL625 | THIABENDAZOLE)
Show SMILES c1nc(cs1)-c1nc2ccccc2[nH]1
Show InChI InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)
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PubMed
n/an/a 1.46E+4n/an/an/an/an/an/a



Università di Messina

Curated by ChEMBL


Assay Description
HIV-1 reverse transcriptase (RT) activity using Poly (rC)/oligo (dG) as template/primer and [3H]dGTP


J Med Chem 45: 5410-3 (2002)


Article DOI: 10.1021/jm020977+
BindingDB Entry DOI: 10.7270/Q2TT4Q9K
More data for this
Ligand-Target Pair
Methionine aminopeptidase 2


(Homo sapiens (human))
BDBM50121347
PNG
(CHEMBL625 | THIABENDAZOLE)
Show SMILES c1nc(cs1)-c1nc2ccccc2[nH]1
Show InChI InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)
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n/an/a 4.47E+4n/an/an/an/an/an/a



Universit£t Heidelberg

Curated by ChEMBL


Assay Description
Inhibition of human MetAP2 expressed in baculovirus infected Sf9 cells


Bioorg Med Chem Lett 20: 4038-44 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.093
BindingDB Entry DOI: 10.7270/Q2RF5W0K
More data for this
Ligand-Target Pair
Methionine Aminopeptidase Type 1 (MetAP1)


(Homo sapiens (human))
BDBM50121347
PNG
(CHEMBL625 | THIABENDAZOLE)
Show SMILES c1nc(cs1)-c1nc2ccccc2[nH]1
Show InChI InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)
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n/an/a 4.78E+4n/an/an/an/an/an/a



Universit£t Heidelberg

Curated by ChEMBL


Assay Description
Inhibition of human MetAP1


Bioorg Med Chem Lett 20: 4038-44 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.093
BindingDB Entry DOI: 10.7270/Q2RF5W0K
More data for this
Ligand-Target Pair
Multidrug and toxin extrusion protein 1


(Homo sapiens)
BDBM50121347
PNG
(CHEMBL625 | THIABENDAZOLE)
Show SMILES c1nc(cs1)-c1nc2ccccc2[nH]1
Show InChI InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)
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n/an/a>5.00E+5n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human MATE1-mediated ASP+ uptake expressed in HEK293 cells after 1.5 mins by fluorescence assay


J Med Chem 56: 781-95 (2013)


Article DOI: 10.1021/jm301302s
BindingDB Entry DOI: 10.7270/Q2F76DWZ
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50228128
PNG
(2-(2,4-dimethylphenoxy)-1-morpholinoethanone | CHE...)
Show SMILES Cc1ccc(OCC(=O)N2CCOCC2)c(C)c1
Show InChI InChI=1S/C14H19NO3/c1-11-3-4-13(12(2)9-11)18-10-14(16)15-5-7-17-8-6-15/h3-4,9H,5-8,10H2,1-2H3
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n/an/an/a>1.00E+6n/an/an/an/an/a



and University of California at San Diego

Curated by ChEMBL


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


J Med Chem 50: 6607-17 (2007)


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


(Homo sapiens (human))
BDBM50228141
PNG
(1-morpholino-3-phenylpropan-1-one | BI-69B9 | CHEM...)
Show SMILES O=C(CCc1ccccc1)N1CCOCC1
Show InChI InChI=1S/C13H17NO2/c15-13(14-8-10-16-11-9-14)7-6-12-4-2-1-3-5-12/h1-5H,6-11H2
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n/an/an/a 5.78E+5n/an/an/an/an/a



and University of California at San Diego

Curated by ChEMBL


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


J Med Chem 50: 6607-17 (2007)


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


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



and University of California at San Diego

Curated by ChEMBL


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


J Med Chem 50: 6607-17 (2007)


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


(Homo sapiens (human))
BDBM50228160
PNG
(2-(2-ethylphenoxy)-1-morpholinoethanone | CHEMBL23...)
Show SMILES CCc1ccccc1OCC(=O)N1CCOCC1
Show InChI InChI=1S/C14H19NO3/c1-2-12-5-3-4-6-13(12)18-11-14(16)15-7-9-17-10-8-15/h3-6H,2,7-11H2,1H3
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n/an/an/a>1.50E+6n/an/an/an/an/a



and University of California at San Diego

Curated by ChEMBL


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


J Med Chem 50: 6607-17 (2007)


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


(Homo sapiens (human))
BDBM50228170
PNG
(2-(3-aminophenoxy)-1-morpholinoethanone | CHEMBL23...)
Show SMILES Nc1cccc(OCC(=O)N2CCOCC2)c1
Show InChI InChI=1S/C12H16N2O3/c13-10-2-1-3-11(8-10)17-9-12(15)14-4-6-16-7-5-14/h1-3,8H,4-7,9,13H2
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n/an/an/a>5.00E+6n/an/an/an/an/a



and University of California at San Diego

Curated by ChEMBL


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


J Med Chem 50: 6607-17 (2007)


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


(Homo sapiens (human))
BDBM50228171
PNG
(2-(4-isopropylphenylthio) acetic acid | CHEMBL3968...)
Show SMILES CC(C)c1ccc(SCC(O)=O)cc1
Show InChI InChI=1S/C11H14O2S/c1-8(2)9-3-5-10(6-4-9)14-7-11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)
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n/an/an/a>4.00E+6n/an/an/an/an/a



and University of California at San Diego

Curated by ChEMBL


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


J Med Chem 50: 6607-17 (2007)


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


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



and University of California at San Diego

Curated by ChEMBL


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


J Med Chem 50: 6607-17 (2007)


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


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



and University of California at San Diego

Curated by ChEMBL


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


J Med Chem 50: 6607-17 (2007)


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


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



and University of California at San Diego

Curated by ChEMBL


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


J Med Chem 50: 6607-17 (2007)


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


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



and University of California at San Diego

Curated by ChEMBL


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


J Med Chem 50: 6607-17 (2007)


Article DOI: 10.1021/jm0707424
BindingDB Entry DOI: 10.7270/Q2TT4QPH
More data for this
Ligand-Target Pair
Methionine Aminopeptidase Type 1 (MetAP1)


(Homo sapiens (human))
BDBM50121347
PNG
(CHEMBL625 | THIABENDAZOLE)
Show SMILES c1nc(cs1)-c1nc2ccccc2[nH]1
Show InChI InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)
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n/an/an/an/a 3.40E+3n/an/an/an/a



Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human methionine aminopeptidase 1 in presence of Co2+


J Med Chem 56: 3996-4016 (2013)


Article DOI: 10.1021/jm400227z
BindingDB Entry DOI: 10.7270/Q2SJ1N1Z
More data for this
Ligand-Target Pair
Methionine Aminopeptidase Type 1 (MetAP1)


(Homo sapiens (human))
BDBM50121347
PNG
(CHEMBL625 | THIABENDAZOLE)
Show SMILES c1nc(cs1)-c1nc2ccccc2[nH]1
Show InChI InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)
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n/an/an/an/a>2.50E+5n/an/an/an/a



Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human methionine aminopeptidase 1 in presence of Zn2+


J Med Chem 56: 3996-4016 (2013)


Article DOI: 10.1021/jm400227z
BindingDB Entry DOI: 10.7270/Q2SJ1N1Z
More data for this
Ligand-Target Pair
Methionine Aminopeptidase Type 1 (MetAP1)


(Homo sapiens (human))
BDBM50121347
PNG
(CHEMBL625 | THIABENDAZOLE)
Show SMILES c1nc(cs1)-c1nc2ccccc2[nH]1
Show InChI InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)
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n/an/an/an/a>1.00E+5n/an/an/an/a



Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human methionine aminopeptidase 1 in presence of Mn2+


J Med Chem 56: 3996-4016 (2013)


Article DOI: 10.1021/jm400227z
BindingDB Entry DOI: 10.7270/Q2SJ1N1Z
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50228095
PNG
(2-(4-fluorophenoxy)-1-morpholinoethanone | CHEMBL2...)
Show SMILES Fc1ccc(OCC(=O)N2CCOCC2)cc1
Show InChI InChI=1S/C12H14FNO3/c13-10-1-3-11(4-2-10)17-9-12(15)14-5-7-16-8-6-14/h1-4H,5-9H2
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n/an/an/a 5.76E+5n/an/an/an/an/a



and University of California at San Diego

Curated by ChEMBL


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


J Med Chem 50: 6607-17 (2007)


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


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



and University of California at San Diego

Curated by ChEMBL


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


J Med Chem 50: 6607-17 (2007)


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


(Homo sapiens (human))
BDBM50228138
PNG
(1-morpholino-2-phenoxyethanone | CHEMBL237616)
Show SMILES O=C(COc1ccccc1)N1CCOCC1
Show InChI InChI=1S/C12H15NO3/c14-12(13-6-8-15-9-7-13)10-16-11-4-2-1-3-5-11/h1-5H,6-10H2
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n/an/an/a>1.03E+6n/an/an/an/an/a



and University of California at San Diego

Curated by ChEMBL


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


J Med Chem 50: 6607-17 (2007)


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