Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for entry = 6594   

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 1 (Homo sapiens (Human))	BDBM50425045 (CHEMBL2312896 | CHEMBL2322964 | US9402842, 43) Show SMILES NCCCn1c2-c3ccccc3C(=O)c2c2ccc(NCC(O)=O)cc2c1=O Show InChI InChI=1S/C21H19N3O4/c22-8-3-9-24-19-14-4-1-2-5-15(14)20(27)18(19)13-7-6-12(23-11-17(25)26)10-16(13)21(24)28/h1-2,4-7,10,23H,3,8-9,11,22H2,(H,25,26)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	5.00E+3	n/a	n/a	n/a	n/a	7.5	25
Purdue Research Foundation US Patent					Assay Description Tdp1 reactions were performed as recently described. Briefly, a 5'-[32P]-labeled single-stranded DNA oligonucleotide containing a 3'-phosphotyrosine ...				US Patent US8912213 (2014) BindingDB Entry DOI: 10.7270/Q2FN14XB
					More data for this Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1 (Homo sapiens (Human))	BDBM47063 (CHEMBL2059280 | US8912213, 84) Show SMILES CS(=O)(=O)NCCCCCCn1c2-c3ccccc3C(=O)c2c2ccccc2c1=O Show InChI InChI=1S/C23H24N2O4S/c1-30(28,29)24-14-8-2-3-9-15-25-21-17-11-5-6-12-18(17)22(26)20(21)16-10-4-7-13-19(16)23(25)27/h4-7,10-13,24H,2-3,8-9,14-15H2,1H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	5.20E+3	n/a	n/a	n/a	n/a	7.5	25
Purdue Research Foundation US Patent					Assay Description Tdp1 reactions were performed as recently described. Briefly, a 5'-[32P]-labeled single-stranded DNA oligonucleotide containing a 3'-phosphotyrosine ...				US Patent US8912213 (2014) BindingDB Entry DOI: 10.7270/Q2FN14XB
					More data for this Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1 (Homo sapiens (Human))	BDBM140517 (US8912213, 55) Show SMILES COc1cccc2C(=O)c3c(-c12)n(CCCN)c(=O)c1cc(ccc31)N(=O)=O Show InChI InChI=1S/C20H17N3O5/c1-28-15-5-2-4-13-16(15)18-17(19(13)24)12-7-6-11(23(26)27)10-14(12)20(25)22(18)9-3-8-21/h2,4-7,10H,3,8-9,21H2,1H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars	US Patent	n/a	n/a	5.80E+3	n/a	n/a	n/a	n/a	7.5	25
Purdue Research Foundation US Patent					Assay Description Tdp1 reactions were performed as recently described. Briefly, a 5'-[32P]-labeled single-stranded DNA oligonucleotide containing a 3'-phosphotyrosine ...				US Patent US8912213 (2014) BindingDB Entry DOI: 10.7270/Q2FN14XB
					More data for this Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1 (Homo sapiens (Human))	BDBM50388562 (CHEMBL2059427) Show SMILES CS(=O)(=O)NCCCCCCCCCCCn1c2-c3ccccc3C(=O)c2c2ccccc2c1=O Show InChI InChI=1S/C28H34N2O4S/c1-35(33,34)29-19-13-7-5-3-2-4-6-8-14-20-30-26-22-16-10-11-17-23(22)27(31)25(26)21-15-9-12-18-24(21)28(30)32/h9-12,15-18,29H,2-8,13-14,19-20H2,1H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	6.70E+3	n/a	n/a	n/a	n/a	7.5	25
Purdue Research Foundation US Patent					Assay Description Tdp1 reactions were performed as recently described. Briefly, a 5'-[32P]-labeled single-stranded DNA oligonucleotide containing a 3'-phosphotyrosine ...				US Patent US8912213 (2014) BindingDB Entry DOI: 10.7270/Q2FN14XB
					More data for this Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1 (Homo sapiens (Human))	BDBM140516 (US8912213, 54) Show SMILES COc1ccc-2c(c1)C(=O)c1c-2n(CCCN)c(=O)c2cc(ccc12)N(=O)=O Show InChI InChI=1S/C20H17N3O5/c1-28-12-4-6-14-15(10-12)19(24)17-13-5-3-11(23(26)27)9-16(13)20(25)22(18(14)17)8-2-7-21/h3-6,9-10H,2,7-8,21H2,1H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.10E+4	n/a	n/a	n/a	n/a	7.5	25
Purdue Research Foundation US Patent					Assay Description Tdp1 reactions were performed as recently described. Briefly, a 5'-[32P]-labeled single-stranded DNA oligonucleotide containing a 3'-phosphotyrosine ...				US Patent US8912213 (2014) BindingDB Entry DOI: 10.7270/Q2FN14XB
					More data for this Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1 (Homo sapiens (Human))	BDBM50425084 (CHEMBL2312893 | US9402842, 40) Show SMILES CCOC(=O)CNc1ccc2c3C(=O)c4ccccc4-c3n(CCCN)c(=O)c2c1 Show InChI InChI=1S/C23H23N3O4/c1-2-30-19(27)13-25-14-8-9-15-18(12-14)23(29)26(11-5-10-24)21-16-6-3-4-7-17(16)22(28)20(15)21/h3-4,6-9,12,25H,2,5,10-11,13,24H2,1H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.10E+4	n/a	n/a	n/a	n/a	7.5	25
Purdue Research Foundation US Patent					Assay Description Tdp1 reactions were performed as recently described. Briefly, a 5'-[32P]-labeled single-stranded DNA oligonucleotide containing a 3'-phosphotyrosine ...				US Patent US8912213 (2014) BindingDB Entry DOI: 10.7270/Q2FN14XB
					More data for this Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1 (Homo sapiens (Human))	BDBM50396238 (CHEMBL2172212 | US9402842, 62) Show SMILES NCCCn1c2-c3ccccc3C(=O)c2c2ccc(N)cc2c1=O Show InChI InChI=1S/C19H17N3O2/c20-8-3-9-22-17-13-4-1-2-5-14(13)18(23)16(17)12-7-6-11(21)10-15(12)19(22)24/h1-2,4-7,10H,3,8-9,20-21H2	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.20E+4	n/a	n/a	n/a	n/a	7.5	25
Purdue Research Foundation US Patent					Assay Description Tdp1 reactions were performed as recently described. Briefly, a 5'-[32P]-labeled single-stranded DNA oligonucleotide containing a 3'-phosphotyrosine ...				US Patent US8912213 (2014) BindingDB Entry DOI: 10.7270/Q2FN14XB
					More data for this Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1 (Homo sapiens (Human))	BDBM50425044 (CHEMBL2312899 | US9402842, 51) Show SMILES COc1ccc2C(=O)c3c(-c2c1)n(CCCN)c(=O)c1cc(ccc31)[N+]([O-])=O Show InChI InChI=1S/C20H17N3O5/c1-28-12-4-6-14-15(10-12)18-17(19(14)24)13-5-3-11(23(26)27)9-16(13)20(25)22(18)8-2-7-21/h3-6,9-10H,2,7-8,21H2,1H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.50E+4	n/a	n/a	n/a	n/a	7.5	25
Purdue Research Foundation US Patent					Assay Description Tdp1 reactions were performed as recently described. Briefly, a 5'-[32P]-labeled single-stranded DNA oligonucleotide containing a 3'-phosphotyrosine ...				US Patent US8912213 (2014) BindingDB Entry DOI: 10.7270/Q2FN14XB
					More data for this Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1 (Homo sapiens (Human))	BDBM50425061 (CHEMBL2172218) Show SMILES CC(=O)Nc1ccc2c3C(=O)c4ccccc4-c3n(CCCO)c(=O)c2c1 Show InChI InChI=1S/C21H18N2O4/c1-12(25)22-13-7-8-14-17(11-13)21(27)23(9-4-10-24)19-15-5-2-3-6-16(15)20(26)18(14)19/h2-3,5-8,11,24H,4,9-10H2,1H3,(H,22,25)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.80E+4	n/a	n/a	n/a	n/a	7.5	25
Purdue Research Foundation US Patent					Assay Description Tdp1 reactions were performed as recently described. Briefly, a 5'-[32P]-labeled single-stranded DNA oligonucleotide containing a 3'-phosphotyrosine ...				US Patent US8912213 (2014) BindingDB Entry DOI: 10.7270/Q2FN14XB
					More data for this Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1 (Homo sapiens (Human))	BDBM50388597 (CHEMBL2057325) Show SMILES OCCCCCCCn1c2-c3ccccc3C(=O)c2c2ccccc2c1=O Show InChI InChI=1S/C23H23NO3/c25-15-9-3-1-2-8-14-24-21-17-11-5-6-12-18(17)22(26)20(21)16-10-4-7-13-19(16)23(24)27/h4-7,10-13,25H,1-3,8-9,14-15H2	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.80E+4	n/a	n/a	n/a	n/a	7.5	25
Purdue Research Foundation US Patent					Assay Description Tdp1 reactions were performed as recently described. Briefly, a 5'-[32P]-labeled single-stranded DNA oligonucleotide containing a 3'-phosphotyrosine ...				US Patent US8912213 (2014) BindingDB Entry DOI: 10.7270/Q2FN14XB
					More data for this Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1 (Homo sapiens (Human))	BDBM50388596 (CHEMBL2057324) Show SMILES OCCCCCCn1c2-c3ccccc3C(=O)c2c2ccccc2c1=O Show InChI InChI=1S/C22H21NO3/c24-14-8-2-1-7-13-23-20-16-10-4-5-11-17(16)21(25)19(20)15-9-3-6-12-18(15)22(23)26/h3-6,9-12,24H,1-2,7-8,13-14H2	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	4.50E+4	n/a	n/a	n/a	n/a	7.5	25
Purdue Research Foundation US Patent					Assay Description Tdp1 reactions were performed as recently described. Briefly, a 5'-[32P]-labeled single-stranded DNA oligonucleotide containing a 3'-phosphotyrosine ...				US Patent US8912213 (2014) BindingDB Entry DOI: 10.7270/Q2FN14XB
					More data for this Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1 (Homo sapiens (Human))	BDBM140515 (US8912213, 14) Show SMILES Cn1c2-c3ccccc3C(=O)c2c2ccc(NC(O)=O)cc2c1=O Show InChI InChI=1S/C18H12N2O4/c1-20-15-11-4-2-3-5-12(11)16(21)14(15)10-7-6-9(19-18(23)24)8-13(10)17(20)22/h2-8,19H,1H3,(H,23,24)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	6.10E+4	n/a	n/a	n/a	n/a	7.5	25
Purdue Research Foundation US Patent					Assay Description Tdp1 reactions were performed as recently described. Briefly, a 5'-[32P]-labeled single-stranded DNA oligonucleotide containing a 3'-phosphotyrosine ...				US Patent US8912213 (2014) BindingDB Entry DOI: 10.7270/Q2FN14XB
					More data for this Ligand-Target Pair