Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 8688   

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
Myeloperoxidase (Homo sapiens (Human))	BDBM413387 (US10407422, Example 130) Show SMILES Nc1cc(Cc2cnn(Cc3ccc4CNCCc4c3)c2)c2nn[nH]c2n1 Show InChI InChI=1S/C19H20N8/c20-17-7-16(18-19(23-17)25-26-24-18)6-13-8-22-27(11-13)10-12-1-2-15-9-21-4-3-14(15)5-12/h1-2,5,7-8,11,21H,3-4,6,9-10H2,(H3,20,23,24,25,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	UniChem	US Patent	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description EPX bromination activity was measured in 100 mM KPi (pH 7.4) by monitoring the H2O2 catalyzed formation of 3-bromo tyrosine from tyrosine and potassi...				US Patent US10407422 (2019) BindingDB Entry DOI: 10.7270/Q28G8P24
					More data for this Ligand-Target Pair
Myeloperoxidase (Homo sapiens (Human))	BDBM413383 (US10407422, Example 5) Show SMILES Nc1cc(Cc2cnn(c2)-c2ccccc2)c2nn[nH]c2n1 Show InChI InChI=1S/C15H13N7/c16-13-7-11(14-15(18-13)20-21-19-14)6-10-8-17-22(9-10)12-4-2-1-3-5-12/h1-5,7-9H,6H2,(H3,16,18,19,20,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	UniChem	US Patent	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description EPX bromination activity was measured in 100 mM KPi (pH 7.4) by monitoring the H2O2 catalyzed formation of 3-bromo tyrosine from tyrosine and potassi...				US Patent US10407422 (2019) BindingDB Entry DOI: 10.7270/Q28G8P24
					More data for this Ligand-Target Pair
Myeloperoxidase (Homo sapiens (Human))	BDBM413382 (US10407422, Example 1) Show SMILES Nc1cc(Cc2cnn(c2)-c2ccc(F)cc2)c2nn[nH]c2n1 Show InChI InChI=1S/C15H12FN7/c16-11-1-3-12(4-2-11)23-8-9(7-18-23)5-10-6-13(17)19-15-14(10)20-22-21-15/h1-4,6-8H,5H2,(H3,17,19,20,21,22)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	UniChem	US Patent	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description EPX bromination activity was measured in 100 mM KPi (pH 7.4) by monitoring the H2O2 catalyzed formation of 3-bromo tyrosine from tyrosine and potassi...				US Patent US10407422 (2019) BindingDB Entry DOI: 10.7270/Q28G8P24
					More data for this Ligand-Target Pair
Myeloperoxidase (Homo sapiens (Human))	BDBM413385 (US10407422, Example 52) Show SMILES Nc1cc(Cc2cn(Cc3ccccc3)nn2)c2nn[nH]c2n1 Show InChI InChI=1S/C15H14N8/c16-13-7-11(14-15(17-13)20-21-19-14)6-12-9-23(22-18-12)8-10-4-2-1-3-5-10/h1-5,7,9H,6,8H2,(H3,16,17,19,20,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	UniChem	US Patent	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description EPX bromination activity was measured in 100 mM KPi (pH 7.4) by monitoring the H2O2 catalyzed formation of 3-bromo tyrosine from tyrosine and potassi...				US Patent US10407422 (2019) BindingDB Entry DOI: 10.7270/Q28G8P24
					More data for this Ligand-Target Pair
Myeloperoxidase (Homo sapiens (Human))	BDBM413389 (US10407422, Example 187) Show SMILES Nc1cc(Cc2cnn(Cc3cccc(c3)C3CCNC3)c2)c2nn[nH]c2n1 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	UniChem	US Patent	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description EPX bromination activity was measured in 100 mM KPi (pH 7.4) by monitoring the H2O2 catalyzed formation of 3-bromo tyrosine from tyrosine and potassi...				US Patent US10407422 (2019) BindingDB Entry DOI: 10.7270/Q28G8P24
					More data for this Ligand-Target Pair
Myeloperoxidase (Homo sapiens (Human))	BDBM413384 (US10407422, Example 34) Show SMILES Nc1cc(Cc2cnn(Cc3ccccc3)c2)c2nn[nH]c2n1 Show InChI InChI=1S/C16H15N7/c17-14-7-13(15-16(19-14)21-22-20-15)6-12-8-18-23(10-12)9-11-4-2-1-3-5-11/h1-5,7-8,10H,6,9H2,(H3,17,19,20,21,22)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	UniChem	US Patent	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description EPX bromination activity was measured in 100 mM KPi (pH 7.4) by monitoring the H2O2 catalyzed formation of 3-bromo tyrosine from tyrosine and potassi...				US Patent US10407422 (2019) BindingDB Entry DOI: 10.7270/Q28G8P24
					More data for this Ligand-Target Pair
Myeloperoxidase (Homo sapiens (Human))	BDBM413386 (US10407422, Example 53) Show SMILES Nc1cc(Cc2cnn(c2)C2CCC2)c2nn[nH]c2n1 Show InChI InChI=1S/C13H15N7/c14-11-5-9(12-13(16-11)18-19-17-12)4-8-6-15-20(7-8)10-2-1-3-10/h5-7,10H,1-4H2,(H3,14,16,17,18,19)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	UniChem	US Patent	n/a	n/a	32	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description EPX bromination activity was measured in 100 mM KPi (pH 7.4) by monitoring the H2O2 catalyzed formation of 3-bromo tyrosine from tyrosine and potassi...				US Patent US10407422 (2019) BindingDB Entry DOI: 10.7270/Q28G8P24
					More data for this Ligand-Target Pair
Myeloperoxidase (Homo sapiens (Human))	BDBM413388 (US10407422, Example 185) Show SMILES Nc1cc(Cc2cnn(Cc3ccc(CNC4CC4)cc3)c2)c2nn[nH]c2n1 Show InChI InChI=1S/C20H22N8/c21-18-8-16(19-20(24-18)26-27-25-19)7-15-10-23-28(12-15)11-14-3-1-13(2-4-14)9-22-17-5-6-17/h1-4,8,10,12,17,22H,5-7,9,11H2,(H3,21,24,25,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	UniChem	US Patent	n/a	n/a	45	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description EPX bromination activity was measured in 100 mM KPi (pH 7.4) by monitoring the H2O2 catalyzed formation of 3-bromo tyrosine from tyrosine and potassi...				US Patent US10407422 (2019) BindingDB Entry DOI: 10.7270/Q28G8P24
					More data for this Ligand-Target Pair
Myeloperoxidase (Homo sapiens (Human))	BDBM413390 (US10407422, Example 260) Show SMILES Nc1cc(Cc2cnn(Cc3ccc4CNCC(F)(F)c4c3)c2)c2nn[nH]c2n1 Show InChI InChI=1S/C19H18F2N8/c20-19(21)10-23-7-13-2-1-11(4-15(13)19)8-29-9-12(6-24-29)3-14-5-16(22)25-18-17(14)26-28-27-18/h1-2,4-6,9,23H,3,7-8,10H2,(H3,22,25,26,27,28)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	UniChem	US Patent	n/a	n/a	114	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description EPX bromination activity was measured in 100 mM KPi (pH 7.4) by monitoring the H2O2 catalyzed formation of 3-bromo tyrosine from tyrosine and potassi...				US Patent US10407422 (2019) BindingDB Entry DOI: 10.7270/Q28G8P24
					More data for this Ligand-Target Pair