Found 2 hits Enz. Inhib. hit(s) with Target = 'Poly [ADP-ribose] polymerase tankyrase-2' and Ligand = 'BDBM50541699' Target/Host (Institution) | Ligand | Target/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 | pH | Temp °C |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50541699
(CHEMBL4640220 | US11926614, Example 144)Show SMILES CS(=O)(=O)c1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccccn2)n1-c1ccccc1F |r,wU:16.19,wD:14.14,(59.94,-18.38,;61.09,-19.41,;61.48,-20.89,;60,-20.49,;62.55,-18.93,;63.71,-19.97,;65.17,-19.48,;65.48,-17.98,;64.34,-16.95,;62.88,-17.43,;66.94,-17.51,;67.42,-16.05,;68.96,-16.05,;69.43,-17.51,;70.9,-17.99,;71.6,-19.36,;72.97,-18.66,;72.27,-17.29,;74.43,-19.14,;75.58,-18.11,;75.26,-16.6,;77.04,-18.59,;78.17,-17.55,;79.64,-18.02,;79.96,-19.54,;78.82,-20.57,;77.36,-20.09,;68.19,-18.42,;68.19,-19.95,;66.85,-20.72,;66.85,-22.26,;68.19,-23.03,;69.53,-22.25,;69.52,-20.72,;70.85,-19.94,)| Show InChI InChI=1S/C24H21FN6O3S/c1-35(33,34)17-9-10-19(27-14-17)23-30-29-22(31(23)21-8-3-2-6-18(21)25)15-12-16(13-15)28-24(32)20-7-4-5-11-26-20/h2-11,14-16H,12-13H2,1H3,(H,28,32)/t15-,16- | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| | n/a | n/a | 9.20 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this Ligand-Target Pair | |
Poly [ADP-ribose] polymerase tankyrase-2
(Homo sapiens (Human)) | BDBM50541699
(CHEMBL4640220 | US11926614, Example 144)Show SMILES CS(=O)(=O)c1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccccn2)n1-c1ccccc1F |r,wU:16.19,wD:14.14,(59.94,-18.38,;61.09,-19.41,;61.48,-20.89,;60,-20.49,;62.55,-18.93,;63.71,-19.97,;65.17,-19.48,;65.48,-17.98,;64.34,-16.95,;62.88,-17.43,;66.94,-17.51,;67.42,-16.05,;68.96,-16.05,;69.43,-17.51,;70.9,-17.99,;71.6,-19.36,;72.97,-18.66,;72.27,-17.29,;74.43,-19.14,;75.58,-18.11,;75.26,-16.6,;77.04,-18.59,;78.17,-17.55,;79.64,-18.02,;79.96,-19.54,;78.82,-20.57,;77.36,-20.09,;68.19,-18.42,;68.19,-19.95,;66.85,-20.72,;66.85,-22.26,;68.19,-23.03,;69.53,-22.25,;69.52,-20.72,;70.85,-19.94,)| Show InChI InChI=1S/C24H21FN6O3S/c1-35(33,34)17-9-10-19(27-14-17)23-30-29-22(31(23)21-8-3-2-6-18(21)25)15-12-16(13-15)28-24(32)20-7-4-5-11-26-20/h2-11,14-16H,12-13H2,1H3,(H,28,32)/t15-,16- | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 9.20 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Oslo
Curated by ChEMBL
| Assay Description Inhibition of human TNKS2 (873 to 1162 residues) measured after 20 hrs in presence of NAD+ by fluorescence assay |
J Med Chem 63: 6834-6846 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00208 BindingDB Entry DOI: 10.7270/Q2RR22SX |
More data for this Ligand-Target Pair | |