Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'Tyrosyl-DNA phosphodiesterase 2 [E242G,S244A,Q278R,I281T,K282R,R316G,P318T,Y321C]'   

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
Tyrosyl-DNA phosphodiesterase 2 [E242G,S244A,Q278R,I281T,K282R,R316G,P318T,Y321C] (Mus musculus (Mouse))	BDBM188529 (2,4-Dioxo-10-[3-(1H-tetrazol-5-yl)phenyl]pyrimido[...) Show SMILES O=c1nc2n(-c3cccc(c3)-n3cnnn3)c3cc(ccc3cc2c(=O)[nH]1)C#N Show InChI InChI=1S/C19H10N8O2/c20-9-11-4-5-12-7-15-17(22-19(29)23-18(15)28)27(16(12)6-11)14-3-1-2-13(8-14)26-10-21-24-25-26/h1-8,10H,(H,23,28,29)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	580	n/a	n/a	n/a	n/a	7.5	n/a
National Institutes of Health					Assay Description TDP2 reactions were carried out as described previously23 with the following modifications. A 18-mer single-stranded oligonucleotide DNA substrate (&...				ACS Chem Biol 11: 1925-33 (2016) Article DOI: 10.1021/acschembio.5b01047 BindingDB Entry DOI: 10.7270/Q2G15ZN9
					More data for this Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2 [E242G,S244A,Q278R,I281T,K282R,R316G,P318T,Y321C] (Mus musculus (Mouse))	BDBM188529 (2,4-Dioxo-10-[3-(1H-tetrazol-5-yl)phenyl]pyrimido[...) Show SMILES O=c1nc2n(-c3cccc(c3)-n3cnnn3)c3cc(ccc3cc2c(=O)[nH]1)C#N Show InChI InChI=1S/C19H10N8O2/c20-9-11-4-5-12-7-15-17(22-19(29)23-18(15)28)27(16(12)6-11)14-3-1-2-13(8-14)26-10-21-24-25-26/h1-8,10H,(H,23,28,29)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	710	n/a	n/a	n/a	n/a	7.5	n/a
National Institutes of Health					Assay Description TDP2 reactions were carried out as described previously23 with the following modifications. A 18-mer single-stranded oligonucleotide DNA substrate (&...				ACS Chem Biol 11: 1925-33 (2016) Article DOI: 10.1021/acschembio.5b01047 BindingDB Entry DOI: 10.7270/Q2G15ZN9
					More data for this Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2 [E242G,S244A,Q278R,I281T,K282R,R316G,P318T,Y321C] (Mus musculus (Mouse))	BDBM50438863 (10-(4-Hydroxyphenyl)-2,4-dioxo-pyrimido[4,5-b]quin...) Show SMILES Oc1ccc(cc1)-n1c2cc(ccc2cc2c1nc(=O)[nH]c2=O)C#N Show InChI InChI=1S/C18H10N4O3/c19-9-10-1-2-11-8-14-16(20-18(25)21-17(14)24)22(15(11)7-10)12-3-5-13(23)6-4-12/h1-8,23H,(H,21,24,25)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	1.10E+3	n/a	n/a	n/a	n/a	7.5	n/a
National Institutes of Health					Assay Description TDP2 reactions were carried out as described previously23 with the following modifications. A 18-mer single-stranded oligonucleotide DNA substrate (&...				ACS Chem Biol 11: 1925-33 (2016) Article DOI: 10.1021/acschembio.5b01047 BindingDB Entry DOI: 10.7270/Q2G15ZN9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosyl-DNA phosphodiesterase 2 [E242G,S244A,Q278R,I281T,K282R,R316G,P318T,Y321C] (Mus musculus (Mouse))	BDBM50438865 (2,4-Dioxo-10-phenyl-pyrimido[4,5-b]quinoline-8-car...) Show SMILES O=c1nc2n(-c3ccccc3)c3cc(ccc3cc2c(=O)[nH]1)C#N Show InChI InChI=1S/C18H10N4O2/c19-10-11-6-7-12-9-14-16(20-18(24)21-17(14)23)22(15(12)8-11)13-4-2-1-3-5-13/h1-9H,(H,21,23,24)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.70E+3	n/a	n/a	n/a	n/a	7.5	n/a
National Institutes of Health					Assay Description TDP2 reactions were carried out as described previously23 with the following modifications. A 18-mer single-stranded oligonucleotide DNA substrate (&...				ACS Chem Biol 11: 1925-33 (2016) Article DOI: 10.1021/acschembio.5b01047 BindingDB Entry DOI: 10.7270/Q2G15ZN9
					More data for this Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2 [E242G,S244A,Q278R,I281T,K282R,R316G,P318T,Y321C] (Mus musculus (Mouse))	BDBM50438870 (8-Chloro-10-(4-hydroxyphenyl)pyrimido[4,5-b]quinol...) Show SMILES Oc1ccc(cc1)-n1c2cc(Cl)ccc2cc2c1nc(=O)[nH]c2=O Show InChI InChI=1S/C17H10ClN3O3/c18-10-2-1-9-7-13-15(19-17(24)20-16(13)23)21(14(9)8-10)11-3-5-12(22)6-4-11/h1-8,22H,(H,20,23,24)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.50E+4	n/a	n/a	n/a	n/a	7.5	n/a
National Institutes of Health					Assay Description TDP2 reactions were carried out as described previously23 with the following modifications. A 18-mer single-stranded oligonucleotide DNA substrate (&...				ACS Chem Biol 11: 1925-33 (2016) Article DOI: 10.1021/acschembio.5b01047 BindingDB Entry DOI: 10.7270/Q2G15ZN9
					More data for this Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2 [E242G,S244A,Q278R,I281T,K282R,R316G,P318T,Y321C] (Mus musculus (Mouse))	BDBM50438882 (10-Phenylpyrimido[4,5-b]quinoline-2,4(3H,10H)-dion...) Show SMILES O=c1nc2n(-c3ccccc3)c3ccccc3cc2c(=O)[nH]1 Show InChI InChI=1S/C17H11N3O2/c21-16-13-10-11-6-4-5-9-14(11)20(12-7-2-1-3-8-12)15(13)18-17(22)19-16/h1-10H,(H,19,21,22)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.11E+5	n/a	n/a	n/a	n/a	7.5	n/a
National Institutes of Health					Assay Description TDP2 reactions were carried out as described previously23 with the following modifications. A 18-mer single-stranded oligonucleotide DNA substrate (&...				ACS Chem Biol 11: 1925-33 (2016) Article DOI: 10.1021/acschembio.5b01047 BindingDB Entry DOI: 10.7270/Q2G15ZN9
					More data for this Ligand-Target Pair