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Compile Data Set for Download or QSAR

Found 10 hits of kd for UniProtKB: O95271   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/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))
BDBM50380590
PNG
(CHEMBL1898239)
Show SMILES COc1ccc(cc1)-c1noc(CSc2nnc(C)n2-c2ccc(OC)cc2)n1
Show InChI InChI=1S/C20H19N5O3S/c1-13-22-23-20(25(13)15-6-10-17(27-3)11-7-15)29-12-18-21-19(24-28-18)14-4-8-16(26-2)9-5-14/h4-11H,12H2,1-3H3
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n/an/an/a 79n/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Avi-tagged TNKS1


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/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)
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))
BDBM50462626
PNG
(CHEMBL4127893)
Show SMILES Oc1cc(CC=C)cc(c1O)-c1cc(CC=C)ccc1O
Show InChI InChI=1S/C18H18O3/c1-3-5-12-7-8-16(19)14(9-12)15-10-13(6-4-2)11-17(20)18(15)21/h3-4,7-11,19-21H,1-2,5-6H2
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n/an/an/a 5.26E+3n/an/an/an/an/a



University of Salerno

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human N-terminal GSt-tagged TNKS1 (1000 to 1328 residues) expressed in baculovirus infected Sf9 cells by surface plas...


Bioorg Med Chem 26: 3953-3957 (2018)


Article DOI: 10.1016/j.bmc.2018.06.019
BindingDB Entry DOI: 10.7270/Q2KH0R05
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-1


(Homo sapiens (Human))
BDBM209932
PNG
(2-[(2R)-2-methylpyrrolidin-2-yl]-1H-benzimidazole-...)
Show SMILES C[C@@]1(CCCN1)c1nc2c(cccc2[nH]1)C(N)=O
Show InChI InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1
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n/an/an/a>1.00E+4n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01012
BindingDB Entry DOI: 10.7270/Q2Z03D7J
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-1


(Homo sapiens (Human))
BDBM124951
PNG
(US8765972, 4)
Show SMILES C[C@@H]1N(C2CCN(CC2)C2CCCCC2)C(=O)c2c1cccc2C(N)=O |r|
Show InChI InChI=1S/C21H29N3O2/c1-14-17-8-5-9-18(20(22)25)19(17)21(26)24(14)16-10-12-23(13-11-16)15-6-3-2-4-7-15/h5,8-9,14-16H,2-4,6-7,10-13H2,1H3,(H2,22,25)/t14-/m0/s1
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n/an/an/a>1.00E+4n/an/an/an/an/a



Nerviano Medical Sciences S.r.l.

Curated by ChEMBL


Assay Description
Displacement of fluorescent probe from human recombinant His-tagged TNKS1 catalytic domain (1091-1325 residues) by fluorescent polarization assay


ACS Med Chem Lett 10: 534-538 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00569
BindingDB Entry DOI: 10.7270/Q2VQ365G
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-1


(Homo sapiens (Human))
BDBM124950
PNG
(US8765972, 3)
Show SMILES CC1N(C2CCN(CC2)C2CCCCC2)C(=O)c2c1cccc2C(N)=O
Show InChI InChI=1S/C21H29N3O2/c1-14-17-8-5-9-18(20(22)25)19(17)21(26)24(14)16-10-12-23(13-11-16)15-6-3-2-4-7-15/h5,8-9,14-16H,2-4,6-7,10-13H2,1H3,(H2,22,25)
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n/an/an/a>1.00E+4n/an/an/an/an/a



Nerviano Medical Sciences S.r.l.

Curated by ChEMBL


Assay Description
Displacement of fluorescent probe from human recombinant His-tagged TNKS1 catalytic domain (1091-1325 residues) by fluorescent polarization assay


ACS Med Chem Lett 10: 534-538 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00569
BindingDB Entry DOI: 10.7270/Q2VQ365G
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-1


(Homo sapiens (Human))
BDBM50446130
PNG
(AG-014699 | AG-14447 | RUCAPARIB CAMSYLATE | Rucap...)
Show SMILES CNCc1ccc(cc1)-c1[nH]c2cc(F)cc3C(=O)NCCc1c23
Show InChI InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24)
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n/an/an/a>1.00E+4n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01012
BindingDB Entry DOI: 10.7270/Q2Z03D7J
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-1


(Homo sapiens (Human))
BDBM50084621
PNG
(BMN 673 | Talazoparib)
Show SMILES Cn1ncnc1[C@@H]1[C@H](Nc2cc(F)cc3c2c1n[nH]c3=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)/t15-,16-/m1/s1
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n/an/an/a 53n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01012
BindingDB Entry DOI: 10.7270/Q2Z03D7J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase tankyrase-1


(Homo sapiens (Human))
BDBM50462627
PNG
(CHEMBL1958308)
Show SMILES COc1cc(CC=C)cc(c1O)-c1cc(CC=C)cc(O)c1O
Show InChI InChI=1S/C19H20O4/c1-4-6-12-8-14(18(21)16(20)10-12)15-9-13(7-5-2)11-17(23-3)19(15)22/h4-5,8-11,20-22H,1-2,6-7H2,3H3
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n/an/an/a 520n/an/an/an/an/a



University of Salerno

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human N-terminal GSt-tagged TNKS1 (1000 to 1328 residues) expressed in baculovirus infected Sf9 cells by surface plas...


Bioorg Med Chem 26: 3953-3957 (2018)


Article DOI: 10.1016/j.bmc.2018.06.019
BindingDB Entry DOI: 10.7270/Q2KH0R05
More data for this
Ligand-Target Pair