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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'TP53-binding protein 1' and Ligand = 'BDBM154565'   
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
TP53-binding protein 1


(Homo sapiens (Human))
BDBM154565
PNG
(N-(3-(Tert-butylamino)propyl)-3-(trifluoromethyl)b...)
Show SMILES CC(C)(C)NCCCNC(=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C15H21F3N2O/c1-14(2,3)20-9-5-8-19-13(21)11-6-4-7-12(10-11)15(16,17)18/h4,6-7,10,20H,5,8-9H2,1-3H3,(H,19,21)
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PC cid
PC sid
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PDB
Article
PubMed
n/an/a 2.20E+4n/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Potency at neuronal 5-hydroxytryptamine 3 receptor in the rabbit heart


Eur J Med Chem 136: 14-35 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.047
BindingDB Entry DOI: 10.7270/Q2F76G3G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
TP53-binding protein 1


(Homo sapiens (Human))
BDBM154565
PNG
(N-(3-(Tert-butylamino)propyl)-3-(trifluoromethyl)b...)
Show SMILES CC(C)(C)NCCCNC(=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C15H21F3N2O/c1-14(2,3)20-9-5-8-19-13(21)11-6-4-7-12(10-11)15(16,17)18/h4,6-7,10,20H,5,8-9H2,1-3H3,(H,19,21)
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PC sid
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UniChem

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PDB
Article
PubMed
n/an/a 2.20E+4n/an/an/an/a8.01,117.6



University of North Carolina at Chapel Hill



Assay Description
In brief, compound plates (1 μL at 10 mM highest concentration; 3-fold, 10-point dilutions in DMSO) were diluted in 1X assay buffer (20 mM TRIS ...


ACS Chem Biol 10: 1072-81 (2015)


Article DOI: 10.1021/cb500956g
BindingDB Entry DOI: 10.7270/Q27S7MHJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)