Compile Data Set for Download or QSAR

Found 13 hits Enz. Inhib. hit(s) with all data for entry = 50000402   

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))	BDBM50249337 (CHEMBL4099515) Show SMILES CC(C)c1ccc(Cn2cc(\C=C3/SC(=O)NC3=O)c3ccccc23)cc1 Show InChI InChI=1S/C22H20N2O2S/c1-14(2)16-9-7-15(8-10-16)12-24-13-17(18-5-3-4-6-19(18)24)11-20-21(25)23-22(26)27-20/h3-11,13-14H,12H2,1-2H3,(H,23,25,26)/b20-11-	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	740	n/a	n/a	n/a	n/a	n/a	n/a
Punjabi University Curated by ChEMBL					Assay Description Inhibition of PARP1 (unknown origin) using activated DNA as substrate measured after 60 mins in presence of biotinylated NAD by colorimetric assay				Bioorg Med Chem Lett 27: 2324-2330 (2017) Article DOI: 10.1016/j.bmcl.2017.04.038 BindingDB Entry DOI: 10.7270/Q2736T92
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50249371 (CHEMBL4075239) Show SMILES CC(C)(C)c1ccc(Cn2cc(\C=C3/SC(=O)NC3=O)c3ccccc23)cc1 Show InChI InChI=1S/C23H22N2O2S/c1-23(2,3)17-10-8-15(9-11-17)13-25-14-16(18-6-4-5-7-19(18)25)12-20-21(26)24-22(27)28-20/h4-12,14H,13H2,1-3H3,(H,24,26,27)/b20-12-	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	820	n/a	n/a	n/a	n/a	n/a	n/a
Punjabi University Curated by ChEMBL					Assay Description Inhibition of PARP1 (unknown origin) using activated DNA as substrate measured after 60 mins in presence of biotinylated NAD by colorimetric assay				Bioorg Med Chem Lett 27: 2324-2330 (2017) Article DOI: 10.1016/j.bmcl.2017.04.038 BindingDB Entry DOI: 10.7270/Q2736T92
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50249369 (CHEMBL4105580) Show SMILES Clc1ccccc1Cn1cc(\C=C2/SC(=O)NC2=O)c2ccccc12 Show InChI InChI=1S/C19H13ClN2O2S/c20-15-7-3-1-5-12(15)10-22-11-13(14-6-2-4-8-16(14)22)9-17-18(23)21-19(24)25-17/h1-9,11H,10H2,(H,21,23,24)/b17-9-	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.34E+3	n/a	n/a	n/a	n/a	n/a	n/a
Punjabi University Curated by ChEMBL					Assay Description Inhibition of PARP1 (unknown origin) using activated DNA as substrate measured after 60 mins in presence of biotinylated NAD by colorimetric assay				Bioorg Med Chem Lett 27: 2324-2330 (2017) Article DOI: 10.1016/j.bmcl.2017.04.038 BindingDB Entry DOI: 10.7270/Q2736T92
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50249335 (CHEMBL4063888) Show SMILES CCc1ccc(Cn2cc(\C=C3/SC(=O)NC3=O)c3ccccc23)cc1 Show InChI InChI=1S/C21H18N2O2S/c1-2-14-7-9-15(10-8-14)12-23-13-16(17-5-3-4-6-18(17)23)11-19-20(24)22-21(25)26-19/h3-11,13H,2,12H2,1H3,(H,22,24,25)/b19-11-	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.56E+3	n/a	n/a	n/a	n/a	n/a	n/a
Punjabi University Curated by ChEMBL					Assay Description Inhibition of PARP1 (unknown origin) using activated DNA as substrate measured after 60 mins in presence of biotinylated NAD by colorimetric assay				Bioorg Med Chem Lett 27: 2324-2330 (2017) Article DOI: 10.1016/j.bmcl.2017.04.038 BindingDB Entry DOI: 10.7270/Q2736T92
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50249372 (CHEMBL4072184) Show SMILES FC(F)(F)c1cccc(Cn2cc(\C=C3/SC(=O)NC3=O)c3ccccc23)c1 Show InChI InChI=1S/C20H13F3N2O2S/c21-20(22,23)14-5-3-4-12(8-14)10-25-11-13(15-6-1-2-7-16(15)25)9-17-18(26)24-19(27)28-17/h1-9,11H,10H2,(H,24,26,27)/b17-9-	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.07E+3	n/a	n/a	n/a	n/a	n/a	n/a
Punjabi University Curated by ChEMBL					Assay Description Inhibition of PARP1 (unknown origin) using activated DNA as substrate measured after 60 mins in presence of biotinylated NAD by colorimetric assay				Bioorg Med Chem Lett 27: 2324-2330 (2017) Article DOI: 10.1016/j.bmcl.2017.04.038 BindingDB Entry DOI: 10.7270/Q2736T92
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM27506 (3-AB | 3-aminobenzamide | CHEMBL81977) Show SMILES NC(=O)c1cccc(N)c1 Show InChI InChI=1S/C7H8N2O/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H2,9,10)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents	Article PubMed	n/a	n/a	4.78E+3	n/a	n/a	n/a	n/a	n/a	n/a
Punjabi University Curated by ChEMBL					Assay Description Inhibition of PARP1 (unknown origin) using activated DNA as substrate measured after 60 mins in presence of biotinylated NAD by colorimetric assay				Bioorg Med Chem Lett 27: 2324-2330 (2017) Article DOI: 10.1016/j.bmcl.2017.04.038 BindingDB Entry DOI: 10.7270/Q2736T92
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50249368 (CHEMBL4101990) Show SMILES Clc1cccc(Cn2cc(\C=C3/SC(=O)NC3=O)c3ccccc23)c1 Show InChI InChI=1S/C19H13ClN2O2S/c20-14-5-3-4-12(8-14)10-22-11-13(15-6-1-2-7-16(15)22)9-17-18(23)21-19(24)25-17/h1-9,11H,10H2,(H,21,23,24)/b17-9-	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.81E+3	n/a	n/a	n/a	n/a	n/a	n/a
Punjabi University Curated by ChEMBL					Assay Description Inhibition of PARP1 (unknown origin) using activated DNA as substrate measured after 60 mins in presence of biotinylated NAD by colorimetric assay				Bioorg Med Chem Lett 27: 2324-2330 (2017) Article DOI: 10.1016/j.bmcl.2017.04.038 BindingDB Entry DOI: 10.7270/Q2736T92
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50249339 (CHEMBL4090218) Show SMILES Fc1ccc(Cn2cc(\C=C3/SC(=O)NC3=O)c3ccccc23)cc1 Show InChI InChI=1S/C19H13FN2O2S/c20-14-7-5-12(6-8-14)10-22-11-13(15-3-1-2-4-16(15)22)9-17-18(23)21-19(24)25-17/h1-9,11H,10H2,(H,21,23,24)/b17-9-	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.03E+3	n/a	n/a	n/a	n/a	n/a	n/a
Punjabi University Curated by ChEMBL					Assay Description Inhibition of PARP1 (unknown origin) using activated DNA as substrate measured after 60 mins in presence of biotinylated NAD by colorimetric assay				Bioorg Med Chem Lett 27: 2324-2330 (2017) Article DOI: 10.1016/j.bmcl.2017.04.038 BindingDB Entry DOI: 10.7270/Q2736T92
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50249350 (CHEMBL4065625) Show SMILES Clc1ccc(Cn2cc(\C=C3/SC(=O)NC3=O)c3ccccc23)c(Cl)c1 Show InChI InChI=1S/C19H12Cl2N2O2S/c20-13-6-5-11(15(21)8-13)9-23-10-12(14-3-1-2-4-16(14)23)7-17-18(24)22-19(25)26-17/h1-8,10H,9H2,(H,22,24,25)/b17-7-	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.81E+3	n/a	n/a	n/a	n/a	n/a	n/a
Punjabi University Curated by ChEMBL					Assay Description Inhibition of PARP1 (unknown origin) using activated DNA as substrate measured after 60 mins in presence of biotinylated NAD by colorimetric assay				Bioorg Med Chem Lett 27: 2324-2330 (2017) Article DOI: 10.1016/j.bmcl.2017.04.038 BindingDB Entry DOI: 10.7270/Q2736T92
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50249338 (CHEMBL4069154) Show SMILES Cc1ccc(Cn2cc(\C=C3/SC(=O)NC3=O)c3ccccc23)cc1 Show InChI InChI=1S/C20H16N2O2S/c1-13-6-8-14(9-7-13)11-22-12-15(16-4-2-3-5-17(16)22)10-18-19(23)21-20(24)25-18/h2-10,12H,11H2,1H3,(H,21,23,24)/b18-10-	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.40E+4	n/a	n/a	n/a	n/a	n/a	n/a
Punjabi University Curated by ChEMBL					Assay Description Inhibition of PARP1 (unknown origin) using activated DNA as substrate measured after 60 mins in presence of biotinylated NAD by colorimetric assay				Bioorg Med Chem Lett 27: 2324-2330 (2017) Article DOI: 10.1016/j.bmcl.2017.04.038 BindingDB Entry DOI: 10.7270/Q2736T92
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50249370 (CHEMBL4079898) Show SMILES O=C1NC(=O)\C(S1)=C\c1cn(Cc2ccccc2)c2ccccc12 Show InChI InChI=1S/C19H14N2O2S/c22-18-17(24-19(23)20-18)10-14-12-21(11-13-6-2-1-3-7-13)16-9-5-4-8-15(14)16/h1-10,12H,11H2,(H,20,22,23)/b17-10-	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Punjabi University Curated by ChEMBL					Assay Description Inhibition of PARP1 (unknown origin) using activated DNA as substrate measured after 60 mins in presence of biotinylated NAD by colorimetric assay				Bioorg Med Chem Lett 27: 2324-2330 (2017) Article DOI: 10.1016/j.bmcl.2017.04.038 BindingDB Entry DOI: 10.7270/Q2736T92
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50249336 (CHEMBL1910509) Show SMILES O=C1NC(=O)\C(S1)=C\c1c[nH]c2ccccc12 Show InChI InChI=1S/C12H8N2O2S/c15-11-10(17-12(16)14-11)5-7-6-13-9-4-2-1-3-8(7)9/h1-6,13H,(H,14,15,16)/b10-5-	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Punjabi University Curated by ChEMBL					Assay Description Inhibition of PARP1 (unknown origin) using activated DNA as substrate measured after 60 mins in presence of biotinylated NAD by colorimetric assay				Bioorg Med Chem Lett 27: 2324-2330 (2017) Article DOI: 10.1016/j.bmcl.2017.04.038 BindingDB Entry DOI: 10.7270/Q2736T92
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50249400 (CHEMBL4082372) Show SMILES Clc1ccc(Cn2cc(\C=C3/SC(=O)NC3=O)c3ccccc23)cc1 Show InChI InChI=1S/C19H13ClN2O2S/c20-14-7-5-12(6-8-14)10-22-11-13(15-3-1-2-4-16(15)22)9-17-18(23)21-19(24)25-17/h1-9,11H,10H2,(H,21,23,24)/b17-9-	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Punjabi University Curated by ChEMBL					Assay Description Inhibition of PARP1 (unknown origin) using activated DNA as substrate measured after 60 mins in presence of biotinylated NAD by colorimetric assay				Bioorg Med Chem Lett 27: 2324-2330 (2017) Article DOI: 10.1016/j.bmcl.2017.04.038 BindingDB Entry DOI: 10.7270/Q2736T92
					More data for this Ligand-Target Pair