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Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with Target = '14-3-3 protein sigma'   
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
14-3-3 protein sigma


(Homo sapiens (Human))
BDBM50356015
PNG
(CHEMBL1911376)
Show SMILES CCCCCCOC(=O)c1ccc(Nc2c(cc(cc2[N+]([O-])=O)C(O)=O)[N+]([O-])=O)cc1
Show InChI InChI=1S/C20H21N3O8/c1-2-3-4-5-10-31-20(26)13-6-8-15(9-7-13)21-18-16(22(27)28)11-14(19(24)25)12-17(18)23(29)30/h6-9,11-12,21H,2-5,10H2,1H3,(H,24,25)
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PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a>1.00E+3n/an/an/an/an/a



University of Siena

Curated by ChEMBL


Assay Description
Binding affinity to histidine-tagged human recombinant 14-3-3sigma by transferred NOESY analysis


Bioorg Med Chem Lett 21: 6867-71 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.011
BindingDB Entry DOI: 10.7270/Q2S182WM
More data for this
Ligand-Target Pair
14-3-3 protein sigma


(Homo sapiens (Human))
BDBM50462078
PNG
(CHEMBL4243744)
Show SMILES Oc1ccc(CCNC(=O)[C@H](COP(O)(O)=O)NC(=O)CNC(=O)c2ccc(CCl)cc2)cc1
Show InChI InChI=1S/C21H25ClN3O8P/c22-11-15-1-5-16(6-2-15)20(28)24-12-19(27)25-18(13-33-34(30,31)32)21(29)23-10-9-14-3-7-17(26)8-4-14/h1-8,18,26H,9-13H2,(H,23,29)(H,24,28)(H,25,27)(H2,30,31,32)/t18-/m0/s1
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n/an/a 2.60E+3n/an/an/an/an/an/a



Eindhoven University of Technology

Curated by ChEMBL


Assay Description
Inhibition of TMR-GG-RLSHpSSLPG-NH2 binding to recombinant human GST-tagged 14-3-3-sigma preincubated for 30 mins followed by TMR-GG-RLSHpSSLPG-NH2 a...


J Med Chem 61: 3755-3778 (2018)

More data for this
Ligand-Target Pair
14-3-3 protein sigma


(Homo sapiens (Human))
BDBM50462085
PNG
(CHEMBL4240436)
Show SMILES CC(C)=CC(=O)N[C@@H](COP(O)(O)=O)C(=O)NCc1ccc2OCOc2c1
Show InChI InChI=1S/C16H21N2O8P/c1-10(2)5-15(19)18-12(8-26-27(21,22)23)16(20)17-7-11-3-4-13-14(6-11)25-9-24-13/h3-6,12H,7-9H2,1-2H3,(H,17,20)(H,18,19)(H2,21,22,23)/t12-/m0/s1
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n/an/a 2.60E+3n/an/an/an/an/an/a



Eindhoven University of Technology

Curated by ChEMBL


Assay Description
Inhibition of TMR-GG-RLSHpSSLPG-NH2 binding to recombinant human GST-tagged 14-3-3-sigma preincubated for 30 mins followed by TMR-GG-RLSHpSSLPG-NH2 a...


J Med Chem 61: 3755-3778 (2018)

More data for this
Ligand-Target Pair
14-3-3 protein sigma


(Homo sapiens (Human))
BDBM50462083
PNG
(CHEMBL4237531)
Show SMILES OP(O)(=O)OC[C@H](NC(=O)CNC(=O)c1ccc(CCl)cc1)C(=O)NCc1ccc2OCOc2c1
Show InChI InChI=1S/C21H23ClN3O9P/c22-8-13-1-4-15(5-2-13)20(27)24-10-19(26)25-16(11-34-35(29,30)31)21(28)23-9-14-3-6-17-18(7-14)33-12-32-17/h1-7,16H,8-12H2,(H,23,28)(H,24,27)(H,25,26)(H2,29,30,31)/t16-/m0/s1
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n/an/a 2.60E+3n/an/an/an/an/an/a



Eindhoven University of Technology

Curated by ChEMBL


Assay Description
Inhibition of TMR-GG-RLSHpSSLPG-NH2 binding to recombinant human GST-tagged 14-3-3-sigma preincubated for 30 mins followed by TMR-GG-RLSHpSSLPG-NH2 a...


J Med Chem 61: 3755-3778 (2018)

More data for this
Ligand-Target Pair
14-3-3 protein sigma


(Homo sapiens (Human))
BDBM50462084
PNG
(CHEMBL4247540)
Show SMILES CC(C)=CC(=O)N[C@@H](COP(O)(O)=O)C(=O)NCCc1ccc(O)cc1
Show InChI InChI=1S/C16H23N2O7P/c1-11(2)9-15(20)18-14(10-25-26(22,23)24)16(21)17-8-7-12-3-5-13(19)6-4-12/h3-6,9,14,19H,7-8,10H2,1-2H3,(H,17,21)(H,18,20)(H2,22,23,24)/t14-/m0/s1
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n/an/a 2.60E+3n/an/an/an/an/an/a



Eindhoven University of Technology

Curated by ChEMBL


Assay Description
Inhibition of TMR-GG-RLSHpSSLPG-NH2 binding to recombinant human GST-tagged 14-3-3-sigma preincubated for 30 mins followed by TMR-GG-RLSHpSSLPG-NH2 a...


J Med Chem 61: 3755-3778 (2018)

More data for this
Ligand-Target Pair
14-3-3 protein sigma


(Homo sapiens (Human))
BDBM50177030
PNG
(CHEMBL3813927)
Show SMILES OP(O)(=O)c1ccccc1OCC(=O)Nc1cccc(Cl)c1Cl
Show InChI InChI=1S/C14H12Cl2NO5P/c15-9-4-3-5-10(14(9)16)17-13(18)8-22-11-6-1-2-7-12(11)23(19,20)21/h1-7H,8H2,(H,17,18)(H2,19,20,21)
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Similars

PDB
Article
PubMed
n/an/a 5.00E+3n/an/an/an/an/an/a



RIKEN

Curated by ChEMBL


Assay Description
Inhibition of 14-3-3sigma (unknown origin) assessed as reduction in 14-3-3sigma- mediated increase in MMP1 mRNA by cell based assay


Bioorg Med Chem 24: 3246-54 (2016)


Article DOI: 10.1016/j.bmc.2016.03.023
BindingDB Entry DOI: 10.7270/Q2JD4ZQ7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
14-3-3 protein sigma


(Homo sapiens (Human))
BDBM50462080
PNG
(CHEMBL4250552)
Show SMILES Oc1ccc(CCNC(=O)[C@H](COP(O)(O)=O)NC(=O)CNC(=O)c2ccc(cc2)N=[N+]=[N-])cc1
Show InChI InChI=1S/C20H23N6O8P/c21-26-25-15-5-3-14(4-6-15)19(29)23-11-18(28)24-17(12-34-35(31,32)33)20(30)22-10-9-13-1-7-16(27)8-2-13/h1-8,17,27H,9-12H2,(H,22,30)(H,23,29)(H,24,28)(H2,31,32,33)/t17-/m0/s1
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n/an/a 2.60E+3n/an/an/an/an/an/a



Eindhoven University of Technology

Curated by ChEMBL


Assay Description
Inhibition of TMR-GG-RLSHpSSLPG-NH2 binding to recombinant human GST-tagged 14-3-3-sigma preincubated for 30 mins followed by TMR-GG-RLSHpSSLPG-NH2 a...


J Med Chem 61: 3755-3778 (2018)

More data for this
Ligand-Target Pair