Compile Data Set for Download or QSAR

Found 18 hits Enz. Inhib. hit(s) with all data for entry = 50016660   

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))	BDBM50171744 (2-[3-(4-Phenyl-3,6-dihydro-2H-pyridin-1-yl)-propyl...) Show SMILES O=C1N=C(CCCN2CCC(=CC2)c2ccccc2)NC2CCSCC12 |c:10,t:2| Show InChI InChI=1S/C21H27N3OS/c25-21-18-15-26-14-10-19(18)22-20(23-21)7-4-11-24-12-8-17(9-13-24)16-5-2-1-3-6-16/h1-3,5-6,8,18-19H,4,7,9-15H2,(H,22,23,25)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.90	n/a	n/a	n/a	n/a	n/a	n/a
Fujisawa Pharmaceutical Co., Ltd. Curated by ChEMBL					Assay Description In vitro inhibitory concentration against Poly(ADP-ribose) polymerase 1				Bioorg Med Chem Lett 15: 4221-5 (2005) Article DOI: 10.1016/j.bmcl.2005.06.094 BindingDB Entry DOI: 10.7270/Q2VH5NDP
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50171741 (3-(4-Phenyl-3,6-dihydro-2H-pyridin-1-ylmethyl)-5H-...) Show SMILES O=c1[nH]c2cc(CN3CCC(=CC3)c3ccccc3)ccc2c2ccccc12 |c:10| Show InChI InChI=1S/C25H22N2O/c28-25-23-9-5-4-8-21(23)22-11-10-18(16-24(22)26-25)17-27-14-12-20(13-15-27)19-6-2-1-3-7-19/h1-12,16H,13-15,17H2,(H,26,28)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
Fujisawa Pharmaceutical Co., Ltd. Curated by ChEMBL					Assay Description In vitro inhibitory concentration against Poly(ADP-ribose) polymerase 1				Bioorg Med Chem Lett 15: 4221-5 (2005) Article DOI: 10.1016/j.bmcl.2005.06.094 BindingDB Entry DOI: 10.7270/Q2VH5NDP
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50171747 (2-[3-(4-Phenyl-3,6-dihydro-2H-pyridin-1-yl)-propyl...) Show SMILES O=C1N=C(CCCN2CCC(=CC2)c2ccccc2)NC2CCCCC12 |c:10,t:2| Show InChI InChI=1S/C22H29N3O/c26-22-19-9-4-5-10-20(19)23-21(24-22)11-6-14-25-15-12-18(13-16-25)17-7-2-1-3-8-17/h1-3,7-8,12,19-20H,4-6,9-11,13-16H2,(H,23,24,26)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Fujisawa Pharmaceutical Co., Ltd. Curated by ChEMBL					Assay Description In vitro inhibitory concentration against Poly(ADP-ribose) polymerase 1				Bioorg Med Chem Lett 15: 4221-5 (2005) Article DOI: 10.1016/j.bmcl.2005.06.094 BindingDB Entry DOI: 10.7270/Q2VH5NDP
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50171733 (3-Morpholin-4-ylmethyl-5H-phenanthridin-6-one | CH...) Show SMILES O=c1[nH]c2cc(CN3CCOCC3)ccc2c2ccccc12 Show InChI InChI=1S/C18H18N2O2/c21-18-16-4-2-1-3-14(16)15-6-5-13(11-17(15)19-18)12-20-7-9-22-10-8-20/h1-6,11H,7-10,12H2,(H,19,21)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/a
Fujisawa Pharmaceutical Co., Ltd. Curated by ChEMBL					Assay Description In vitro inhibitory concentration against Poly(ADP-ribose) polymerase 1				Bioorg Med Chem Lett 15: 4221-5 (2005) Article DOI: 10.1016/j.bmcl.2005.06.094 BindingDB Entry DOI: 10.7270/Q2VH5NDP
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM27718 (2-(3-(4-phenyl-5,6-dihydropyridin-1(2H)-yl)propyl)...) Show SMILES O=c1[nH]c2ccc(CCCN3CCC(=CC3)c3ccccc3)cc2c2ccccc12 |c:13| Show InChI InChI=1S/C27H26N2O/c30-27-24-11-5-4-10-23(24)25-19-20(12-13-26(25)28-27)7-6-16-29-17-14-22(15-18-29)21-8-2-1-3-9-21/h1-5,8-14,19H,6-7,15-18H2,(H,28,30)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	46	n/a	n/a	n/a	n/a	n/a	n/a
Fujisawa Pharmaceutical Co., Ltd. Curated by ChEMBL					Assay Description In vitro inhibitory concentration against Poly(ADP-ribose) polymerase 1				Bioorg Med Chem Lett 15: 4221-5 (2005) Article DOI: 10.1016/j.bmcl.2005.06.094 BindingDB Entry DOI: 10.7270/Q2VH5NDP
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM27716 (4-(4-(4-phenyl-5,6-dihydropyridin-1(2H)-yl)butyl)p...) Show SMILES O=c1[nH]nc(CCCCN2CCC(=CC2)c2ccccc2)c2ccccc12 |c:12| Show InChI InChI=1S/C23H25N3O/c27-23-21-11-5-4-10-20(21)22(24-25-23)12-6-7-15-26-16-13-19(14-17-26)18-8-2-1-3-9-18/h1-5,8-11,13H,6-7,12,14-17H2,(H,25,27)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	64	n/a	n/a	n/a	n/a	n/a	n/a
Fujisawa Pharmaceutical Co., Ltd. Curated by ChEMBL					Assay Description In vitro inhibitory concentration against Poly(ADP-ribose) polymerase 1				Bioorg Med Chem Lett 15: 4221-5 (2005) Article DOI: 10.1016/j.bmcl.2005.06.094 BindingDB Entry DOI: 10.7270/Q2VH5NDP
					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	110	n/a	n/a	n/a	n/a	n/a	n/a
Fujisawa Pharmaceutical Co., Ltd. Curated by ChEMBL					Assay Description In vitro inhibitory concentration against Poly(ADP-ribose) polymerase 1				Bioorg Med Chem Lett 15: 4221-5 (2005) Article DOI: 10.1016/j.bmcl.2005.06.094 BindingDB Entry DOI: 10.7270/Q2VH5NDP
					More data for this Ligand-Target Pair				3D Structure (crystal)
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50171737 (2-[4-(4-Phenyl-3,6-dihydro-2H-pyridin-1-yl)-butyl]...) Show SMILES O=c1[nH]c2ccc(CCCCN3CCC(=CC3)c3ccccc3)cc2c2ccccc12 |c:14| Show InChI InChI=1S/C28H28N2O/c31-28-25-12-5-4-11-24(25)26-20-21(13-14-27(26)29-28)8-6-7-17-30-18-15-23(16-19-30)22-9-2-1-3-10-22/h1-5,9-15,20H,6-8,16-19H2,(H,29,31)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	119	n/a	n/a	n/a	n/a	n/a	n/a
Fujisawa Pharmaceutical Co., Ltd. Curated by ChEMBL					Assay Description In vitro inhibitory concentration against Poly(ADP-ribose) polymerase 1				Bioorg Med Chem Lett 15: 4221-5 (2005) Article DOI: 10.1016/j.bmcl.2005.06.094 BindingDB Entry DOI: 10.7270/Q2VH5NDP
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50171739 (4-(5-Morpholin-4-yl-pentyl)-2H-phthalazin-1-one | ...) Show SMILES O=c1[nH]nc(CCCCCN2CCOCC2)c2ccccc12 Show InChI InChI=1S/C17H23N3O2/c21-17-15-7-4-3-6-14(15)16(18-19-17)8-2-1-5-9-20-10-12-22-13-11-20/h3-4,6-7H,1-2,5,8-13H2,(H,19,21)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	119	n/a	n/a	n/a	n/a	n/a	n/a
Fujisawa Pharmaceutical Co., Ltd. Curated by ChEMBL					Assay Description In vitro inhibitory concentration against Poly(ADP-ribose) polymerase 1				Bioorg Med Chem Lett 15: 4221-5 (2005) Article DOI: 10.1016/j.bmcl.2005.06.094 BindingDB Entry DOI: 10.7270/Q2VH5NDP
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50171748 (2-[3-(4-Phenyl-3,6-dihydro-2H-pyridin-1-yl)-propyl...) Show SMILES O=C1N=C(CCCN2CCC(=CC2)c2ccccc2)NC2CCOCC12 |c:10,t:2| Show InChI InChI=1S/C21H27N3O2/c25-21-18-15-26-14-10-19(18)22-20(23-21)7-4-11-24-12-8-17(9-13-24)16-5-2-1-3-6-16/h1-3,5-6,8,18-19H,4,7,9-15H2,(H,22,23,25)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
Fujisawa Pharmaceutical Co., Ltd. Curated by ChEMBL					Assay Description In vitro inhibitory concentration against Poly(ADP-ribose) polymerase 1				Bioorg Med Chem Lett 15: 4221-5 (2005) Article DOI: 10.1016/j.bmcl.2005.06.094 BindingDB Entry DOI: 10.7270/Q2VH5NDP
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50171738 (2-[3-(4-Phenyl-3,6-dihydro-2H-pyridin-1-yl)-propyl...) Show SMILES O=C1N=C(CCCN2CCC(=CC2)c2ccccc2)NC2CCCC12 |c:10,t:2| Show InChI InChI=1S/C21H27N3O/c25-21-18-8-4-9-19(18)22-20(23-21)10-5-13-24-14-11-17(12-15-24)16-6-2-1-3-7-16/h1-3,6-7,11,18-19H,4-5,8-10,12-15H2,(H,22,23,25)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	249	n/a	n/a	n/a	n/a	n/a	n/a
Fujisawa Pharmaceutical Co., Ltd. Curated by ChEMBL					Assay Description In vitro inhibitory concentration against Poly(ADP-ribose) polymerase 1				Bioorg Med Chem Lett 15: 4221-5 (2005) Article DOI: 10.1016/j.bmcl.2005.06.094 BindingDB Entry DOI: 10.7270/Q2VH5NDP
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50171731 (6-Methyl-2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-y...) Show SMILES CC1CCC2NC(CCCN3CCC(=CC3)c3ccccc3)=NC(=O)C2C1 |c:13,23| Show InChI InChI=1S/C23H31N3O/c1-17-9-10-21-20(16-17)23(27)25-22(24-21)8-5-13-26-14-11-19(12-15-26)18-6-3-2-4-7-18/h2-4,6-7,11,17,20-21H,5,8-10,12-16H2,1H3,(H,24,25,27)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	274	n/a	n/a	n/a	n/a	n/a	n/a
Fujisawa Pharmaceutical Co., Ltd. Curated by ChEMBL					Assay Description In vitro inhibitory concentration against Poly(ADP-ribose) polymerase 1				Bioorg Med Chem Lett 15: 4221-5 (2005) Article DOI: 10.1016/j.bmcl.2005.06.094 BindingDB Entry DOI: 10.7270/Q2VH5NDP
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50171742 (2-Methyl-3,4a,5,7,8,8a-hexahydro-thiopyrano[4,3-d]...) Show SMILES CC1=NC(=O)C2CSCCC2N1 |t:1| Show InChI InChI=1S/C8H12N2OS/c1-5-9-7-2-3-12-4-6(7)8(11)10-5/h6-7H,2-4H2,1H3,(H,9,10,11)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	467	n/a	n/a	n/a	n/a	n/a	n/a
Fujisawa Pharmaceutical Co., Ltd. Curated by ChEMBL					Assay Description In vitro inhibitory concentration against Poly(ADP-ribose) polymerase 1				Bioorg Med Chem Lett 15: 4221-5 (2005) Article DOI: 10.1016/j.bmcl.2005.06.094 BindingDB Entry DOI: 10.7270/Q2VH5NDP
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50171736 (2-[3-(4-Phenyl-3,6-dihydro-2H-pyridin-1-yl)-propyl...) Show SMILES O=C1N=C(CCCN2CCC(=CC2)c2ccccc2)NC2CCCCCC12 |c:10,t:2| Show InChI InChI=1S/C23H31N3O/c27-23-20-10-5-2-6-11-21(20)24-22(25-23)12-7-15-26-16-13-19(14-17-26)18-8-3-1-4-9-18/h1,3-4,8-9,13,20-21H,2,5-7,10-12,14-17H2,(H,24,25,27)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	495	n/a	n/a	n/a	n/a	n/a	n/a
Fujisawa Pharmaceutical Co., Ltd. Curated by ChEMBL					Assay Description In vitro inhibitory concentration against Poly(ADP-ribose) polymerase 1				Bioorg Med Chem Lett 15: 4221-5 (2005) Article DOI: 10.1016/j.bmcl.2005.06.094 BindingDB Entry DOI: 10.7270/Q2VH5NDP
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50171732 (4-(4-Morpholin-4-yl-butyl)-2H-phthalazin-1-one | C...) Show SMILES O=c1[nH]nc(CCCCN2CCOCC2)c2ccccc12 Show InChI InChI=1S/C16H21N3O2/c20-16-14-6-2-1-5-13(14)15(17-18-16)7-3-4-8-19-9-11-21-12-10-19/h1-2,5-6H,3-4,7-12H2,(H,18,20)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	950	n/a	n/a	n/a	n/a	n/a	n/a
Fujisawa Pharmaceutical Co., Ltd. Curated by ChEMBL					Assay Description In vitro inhibitory concentration against Poly(ADP-ribose) polymerase 1				Bioorg Med Chem Lett 15: 4221-5 (2005) Article DOI: 10.1016/j.bmcl.2005.06.094 BindingDB Entry DOI: 10.7270/Q2VH5NDP
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50171735 (6-Methyl-2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-y...) Show SMILES CN1CCC2NC(CCCN3CCC(=CC3)c3ccccc3)=NC(=O)C2C1 |c:13,23| Show InChI InChI=1S/C22H30N4O/c1-25-13-11-20-19(16-25)22(27)24-21(23-20)8-5-12-26-14-9-18(10-15-26)17-6-3-2-4-7-17/h2-4,6-7,9,19-20H,5,8,10-16H2,1H3,(H,23,24,27)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Fujisawa Pharmaceutical Co., Ltd. Curated by ChEMBL					Assay Description In vitro inhibitory concentration against Poly(ADP-ribose) polymerase 1				Bioorg Med Chem Lett 15: 4221-5 (2005) Article DOI: 10.1016/j.bmcl.2005.06.094 BindingDB Entry DOI: 10.7270/Q2VH5NDP
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50171740 (2-[3-(4-Phenyl-3,6-dihydro-2H-pyridin-1-yl)-propyl...) Show SMILES O=C1N=C(CCCN2CCC(=CC2)c2ccccc2)NC2CCNCC12 |c:10,t:2| Show InChI InChI=1S/C21H28N4O/c26-21-18-15-22-11-8-19(18)23-20(24-21)7-4-12-25-13-9-17(10-14-25)16-5-2-1-3-6-16/h1-3,5-6,9,18-19,22H,4,7-8,10-15H2,(H,23,24,26)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
Fujisawa Pharmaceutical Co., Ltd. Curated by ChEMBL					Assay Description In vitro inhibitory concentration against Poly(ADP-ribose) polymerase 1				Bioorg Med Chem Lett 15: 4221-5 (2005) Article DOI: 10.1016/j.bmcl.2005.06.094 BindingDB Entry DOI: 10.7270/Q2VH5NDP
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50171746 (6,6-Dimethyl-2-[3-(4-phenyl-3,6-dihydro-2H-pyridin...) Show SMILES CC1(C)CCC2NC(CCCN3CCC(=CC3)c3ccccc3)=NC(=O)C2C1 |c:14,24| Show InChI InChI=1S/C24H33N3O/c1-24(2)13-10-21-20(17-24)23(28)26-22(25-21)9-6-14-27-15-11-19(12-16-27)18-7-4-3-5-8-18/h3-5,7-8,11,20-21H,6,9-10,12-17H2,1-2H3,(H,25,26,28)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Fujisawa Pharmaceutical Co., Ltd. Curated by ChEMBL					Assay Description In vitro inhibitory concentration against Poly(ADP-ribose) polymerase 1				Bioorg Med Chem Lett 15: 4221-5 (2005) Article DOI: 10.1016/j.bmcl.2005.06.094 BindingDB Entry DOI: 10.7270/Q2VH5NDP
					More data for this Ligand-Target Pair