Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with all data for entry = 50043817   

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 1 (Homo sapiens (Human))	BDBM50446668 (CHEMBL3113568) Show SMILES FCCOc1ccc(cc1)-c1nc2cccc3C(=O)NCCn1c23 Show InChI InChI=1S/C18H16FN3O2/c19-8-11-24-13-6-4-12(5-7-13)17-21-15-3-1-2-14-16(15)22(17)10-9-20-18(14)23/h1-7H,8-11H2,(H,20,23)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.30	n/a	n/a	n/a	n/a	n/a	n/a
Washington University in Saint Louis Curated by ChEMBL					Assay Description Inhibition of PARP-1 (unknown origin) assessed as NAD+ consumption after 20 mins by fluorometric analysis in presence of activated DNA				Bioorg Med Chem 22: 1700-7 (2014) Article DOI: 10.1016/j.bmc.2014.01.019 BindingDB Entry DOI: 10.7270/Q2TX3GVH
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50446671 (CHEMBL3113565) Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(OCCF)cc1 Show InChI InChI=1S/C16H14FN3O2/c17-8-9-22-11-6-4-10(5-7-11)16-19-13-3-1-2-12(15(18)21)14(13)20-16/h1-7H,8-9H2,(H2,18,21)(H,19,20)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Washington University in Saint Louis Curated by ChEMBL					Assay Description Inhibition of PARP-1 (unknown origin) assessed as NAD+ consumption after 20 mins by fluorometric analysis in presence of activated DNA				Bioorg Med Chem 22: 1700-7 (2014) Article DOI: 10.1016/j.bmc.2014.01.019 BindingDB Entry DOI: 10.7270/Q2TX3GVH
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50446667 (CHEMBL3113569) Show SMILES O=C1NCCn2c(nc3cccc1c23)-c1ccc(OCC#C)cc1 Show InChI InChI=1S/C19H15N3O2/c1-2-12-24-14-8-6-13(7-9-14)18-21-16-5-3-4-15-17(16)22(18)11-10-20-19(15)23/h1,3-9H,10-12H2,(H,20,23)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
Washington University in Saint Louis Curated by ChEMBL					Assay Description Inhibition of PARP-1 (unknown origin) assessed as NAD+ consumption after 20 mins by fluorometric analysis in presence of activated DNA				Bioorg Med Chem 22: 1700-7 (2014) Article DOI: 10.1016/j.bmc.2014.01.019 BindingDB Entry DOI: 10.7270/Q2TX3GVH
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50446666 (CHEMBL3113570) Show SMILES FCCn1cc(COc2ccc(cc2)-c2nc3cccc4C(=O)NCCn2c34)nn1 Show InChI InChI=1S/C21H19FN6O2/c22-8-10-27-12-15(25-26-27)13-30-16-6-4-14(5-7-16)20-24-18-3-1-2-17-19(18)28(20)11-9-23-21(17)29/h1-7,12H,8-11,13H2,(H,23,29)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
Washington University in Saint Louis Curated by ChEMBL					Assay Description Inhibition of PARP-1 (unknown origin) assessed as NAD+ consumption after 20 mins by fluorometric analysis in presence of activated DNA				Bioorg Med Chem 22: 1700-7 (2014) Article DOI: 10.1016/j.bmc.2014.01.019 BindingDB Entry DOI: 10.7270/Q2TX3GVH
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50446670 (CHEMBL3113566) Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(OCC#C)cc1 Show InChI InChI=1S/C17H13N3O2/c1-2-10-22-12-8-6-11(7-9-12)17-19-14-5-3-4-13(16(18)21)15(14)20-17/h1,3-9H,10H2,(H2,18,21)(H,19,20)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	26	n/a	n/a	n/a	n/a	n/a	n/a
Washington University in Saint Louis Curated by ChEMBL					Assay Description Inhibition of PARP-1 (unknown origin) assessed as NAD+ consumption after 20 mins by fluorometric analysis in presence of activated DNA				Bioorg Med Chem 22: 1700-7 (2014) Article DOI: 10.1016/j.bmc.2014.01.019 BindingDB Entry DOI: 10.7270/Q2TX3GVH
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50446669 (CHEMBL3113567) Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(OCc2cn(CCF)nn2)cc1 Show InChI InChI=1S/C19H17FN6O2/c20-8-9-26-10-13(24-25-26)11-28-14-6-4-12(5-7-14)19-22-16-3-1-2-15(18(21)27)17(16)23-19/h1-7,10H,8-9,11H2,(H2,21,27)(H,22,23)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
Washington University in Saint Louis Curated by ChEMBL					Assay Description Inhibition of PARP-1 (unknown origin) assessed as NAD+ consumption after 20 mins by fluorometric analysis in presence of activated DNA				Bioorg Med Chem 22: 1700-7 (2014) Article DOI: 10.1016/j.bmc.2014.01.019 BindingDB Entry DOI: 10.7270/Q2TX3GVH
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM27497 (2-(dimethylamino)-N-(6-oxo-5,6-dihydrophenanthridi...) Show SMILES CN(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1 Show InChI InChI=1S/C17H17N3O2/c1-20(2)10-16(21)18-11-7-8-15-14(9-11)12-5-3-4-6-13(12)17(22)19-15/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	170	n/a	n/a	n/a	n/a	n/a	n/a
Washington University in Saint Louis Curated by ChEMBL					Assay Description Inhibition of PARP-1 (unknown origin) assessed as NAD+ consumption after 20 mins by fluorometric analysis in presence of activated DNA				Bioorg Med Chem 22: 1700-7 (2014) Article DOI: 10.1016/j.bmc.2014.01.019 BindingDB Entry DOI: 10.7270/Q2TX3GVH
					More data for this Ligand-Target Pair				3D Structure (crystal)