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Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with Target = 'Poly [ADP-ribose] polymerase tankyrase-1' and Ligand = 'BDBM50318567'   
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
Poly [ADP-ribose] polymerase tankyrase-1


(Homo sapiens (Human))
BDBM50318567
PNG
(2-(4-(Trifluoromethyl)phenyl)-7,8-dihydro-5H-thiop...)
Show SMILES FC(F)(F)c1ccc(cc1)-c1nc2CCSCc2c(=O)[nH]1
Show InChI InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)
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n/an/a 11n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of tankyrase1 (unknown origin)


ACS Med Chem Lett 4: 1173-7 (2013)


Article DOI: 10.1021/ml400260b
BindingDB Entry DOI: 10.7270/Q2XG9SKC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase tankyrase-1


(Homo sapiens (Human))
BDBM50318567
PNG
(2-(4-(Trifluoromethyl)phenyl)-7,8-dihydro-5H-thiop...)
Show SMILES FC(F)(F)c1ccc(cc1)-c1nc2CCSCc2c(=O)[nH]1
Show InChI InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)
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n/an/a 11n/an/an/an/an/an/a



Universit£ degli Studi di Perugia

Curated by ChEMBL


Assay Description
Inhibition of TNKS-1 (unknown origin) by TCF/beta-catenin-dependent reporter assay


J Med Chem 57: 2807-12 (2014)


Article DOI: 10.1021/jm401356t
BindingDB Entry DOI: 10.7270/Q2W37XT9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase tankyrase-1


(Homo sapiens (Human))
BDBM50318567
PNG
(2-(4-(Trifluoromethyl)phenyl)-7,8-dihydro-5H-thiop...)
Show SMILES FC(F)(F)c1ccc(cc1)-c1nc2CCSCc2c(=O)[nH]1
Show InChI InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)
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n/an/a 11n/an/an/an/an/an/a



Abo Akademi University

Curated by ChEMBL


Assay Description
Inhibition of TNKS1


J Med Chem 55: 1360-7 (2012)


Article DOI: 10.1021/jm201510p
BindingDB Entry DOI: 10.7270/Q2WS8V8K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase tankyrase-1


(Homo sapiens (Human))
BDBM50318567
PNG
(2-(4-(Trifluoromethyl)phenyl)-7,8-dihydro-5H-thiop...)
Show SMILES FC(F)(F)c1ccc(cc1)-c1nc2CCSCc2c(=O)[nH]1
Show InChI InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)
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n/an/a 11n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of TNKS1


J Med Chem 53: 5352-5 (2010)


Article DOI: 10.1021/jm100249w
BindingDB Entry DOI: 10.7270/Q2M32WQ5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase tankyrase-1


(Homo sapiens (Human))
BDBM50318567
PNG
(2-(4-(Trifluoromethyl)phenyl)-7,8-dihydro-5H-thiop...)
Show SMILES FC(F)(F)c1ccc(cc1)-c1nc2CCSCc2c(=O)[nH]1
Show InChI InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)
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n/an/a 13n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged TNKS1P catalytic domain autoPARsylation measuring nicotinamide concentration after 2 hrs by LC-MS analysis


J Med Chem 55: 1127-36 (2012)


Article DOI: 10.1021/jm2011222
BindingDB Entry DOI: 10.7270/Q2BK1DCV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase tankyrase-1


(Homo sapiens (Human))
BDBM50318567
PNG
(2-(4-(Trifluoromethyl)phenyl)-7,8-dihydro-5H-thiop...)
Show SMILES FC(F)(F)c1ccc(cc1)-c1nc2CCSCc2c(=O)[nH]1
Show InChI InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)
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n/an/a 15n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of human TNKS1 catalytic activity


Bioorg Med Chem 23: 3013-32 (2015)


Article DOI: 10.1016/j.bmc.2015.05.005
BindingDB Entry DOI: 10.7270/Q2X35072
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase tankyrase-1


(Homo sapiens (Human))
BDBM50318567
PNG
(2-(4-(Trifluoromethyl)phenyl)-7,8-dihydro-5H-thiop...)
Show SMILES FC(F)(F)c1ccc(cc1)-c1nc2CCSCc2c(=O)[nH]1
Show InChI InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)
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n/an/a 17n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of human tankyrase1 after 30 mins by spectrophotometry


ACS Med Chem Lett 4: 1173-7 (2013)


Article DOI: 10.1021/ml400260b
BindingDB Entry DOI: 10.7270/Q2XG9SKC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase tankyrase-1


(Homo sapiens (Human))
BDBM50318567
PNG
(2-(4-(Trifluoromethyl)phenyl)-7,8-dihydro-5H-thiop...)
Show SMILES FC(F)(F)c1ccc(cc1)-c1nc2CCSCc2c(=O)[nH]1
Show InChI InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)
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n/an/a 68n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged human TNKS1 (1091 to 1325 amino acid residues) after 60 mins by autoparsylation assay


J Med Chem 56: 1341-5 (2013)


Article DOI: 10.1021/jm301607v
BindingDB Entry DOI: 10.7270/Q21N82DQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase tankyrase-1


(Homo sapiens (Human))
BDBM50318567
PNG
(2-(4-(Trifluoromethyl)phenyl)-7,8-dihydro-5H-thiop...)
Show SMILES FC(F)(F)c1ccc(cc1)-c1nc2CCSCc2c(=O)[nH]1
Show InChI InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)
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n/an/an/a 8n/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant TNSK1 expressed in Escherichia coli by isothermal titration calorimetry


J Med Chem 53: 5352-5 (2010)


Article DOI: 10.1021/jm100249w
BindingDB Entry DOI: 10.7270/Q2M32WQ5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase tankyrase-1


(Homo sapiens (Human))
BDBM50318567
PNG
(2-(4-(Trifluoromethyl)phenyl)-7,8-dihydro-5H-thiop...)
Show SMILES FC(F)(F)c1ccc(cc1)-c1nc2CCSCc2c(=O)[nH]1
Show InChI InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)
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n/an/an/a 100n/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Binding affinity to TNKS1


J Med Chem 53: 5352-5 (2010)


Article DOI: 10.1021/jm100249w
BindingDB Entry DOI: 10.7270/Q2M32WQ5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)