Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for entry = 50042982   

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 2 (Homo sapiens (Human))	BDBM50434156 (CHEMBL2381945 | US9340549, 103) Show SMILES CC1(C)OC(=O)N([C@H]1c1ccccc1)[C@H]1CC[C@@H](CC1)n1c2cc(F)c(cc2[nH]c1=O)C#N |r,wU:17.22,7.8,wD:14.15,(18.3,-25.15,;19.08,-23.82,;17.54,-23.81,;19.09,-22.28,;20.55,-21.8,;21.03,-20.34,;21.46,-23.05,;20.55,-24.3,;21.38,-25.59,;20.67,-26.95,;21.5,-28.25,;23.04,-28.18,;23.75,-26.81,;22.91,-25.51,;23,-23.05,;23.77,-24.39,;25.31,-24.39,;26.08,-23.05,;25.3,-21.71,;23.76,-21.72,;27.62,-23.05,;28.53,-24.29,;28.21,-25.79,;29.35,-26.82,;29.03,-28.33,;30.82,-26.34,;31.13,-24.84,;29.99,-23.81,;29.99,-22.27,;28.52,-21.8,;28.04,-20.33,;31.97,-27.36,;33.12,-28.39,)| Show InChI InChI=1S/C25H25FN4O3/c1-25(2)22(15-6-4-3-5-7-15)30(24(32)33-25)18-10-8-17(9-11-18)29-21-13-19(26)16(14-27)12-20(21)28-23(29)31/h3-7,12-13,17-18,22H,8-11H2,1-2H3,(H,28,31)/t17-,18-,22-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Inhibition of PARP2 (unknown origin) using histone as substrate after 1 hr by luminescence assay				J Med Chem 56: 4320-42 (2013) Article DOI: 10.1021/jm4000038 BindingDB Entry DOI: 10.7270/Q2QF8V74
					More data for this Ligand-Target Pair
Protein mono-ADP-ribosyltransferase PARP3 [R100H] (Homo sapiens (Human))	BDBM50434157 (CHEMBL2381958 | US9340549, 78) Show SMILES CC1(C)OC(=O)N([C@H]1c1ccccc1)c1ccc(cc1)C(=O)Nc1cccc2cccnc12 |r| Show InChI InChI=1S/C27H23N3O3/c1-27(2)24(19-8-4-3-5-9-19)30(26(32)33-27)21-15-13-20(14-16-21)25(31)29-22-12-6-10-18-11-7-17-28-23(18)22/h3-17,24H,1-2H3,(H,29,31)/t24-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Inhibition of PARP3 (unknown origin) using histone as substrate after 1 hr by luminescence assay				J Med Chem 56: 4320-42 (2013) Article DOI: 10.1021/jm4000038 BindingDB Entry DOI: 10.7270/Q2QF8V74
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 2 (Homo sapiens (Human))	BDBM50434157 (CHEMBL2381958 | US9340549, 78) Show SMILES CC1(C)OC(=O)N([C@H]1c1ccccc1)c1ccc(cc1)C(=O)Nc1cccc2cccnc12 |r| Show InChI InChI=1S/C27H23N3O3/c1-27(2)24(19-8-4-3-5-9-19)30(26(32)33-27)21-15-13-20(14-16-21)25(31)29-22-12-6-10-18-11-7-17-28-23(18)22/h3-17,24H,1-2H3,(H,29,31)/t24-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Inhibition of PARP2 (unknown origin) using histone as substrate after 1 hr by luminescence assay				J Med Chem 56: 4320-42 (2013) Article DOI: 10.1021/jm4000038 BindingDB Entry DOI: 10.7270/Q2QF8V74
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50434157 (CHEMBL2381958 | US9340549, 78) Show SMILES CC1(C)OC(=O)N([C@H]1c1ccccc1)c1ccc(cc1)C(=O)Nc1cccc2cccnc12 |r| Show InChI InChI=1S/C27H23N3O3/c1-27(2)24(19-8-4-3-5-9-19)30(26(32)33-27)21-15-13-20(14-16-21)25(31)29-22-12-6-10-18-11-7-17-28-23(18)22/h3-17,24H,1-2H3,(H,29,31)/t24-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Inhibition of PARP1 (unknown origin) using histone as substrate after 1 hr by luminescence assay				J Med Chem 56: 4320-42 (2013) Article DOI: 10.1021/jm4000038 BindingDB Entry DOI: 10.7270/Q2QF8V74
					More data for this Ligand-Target Pair
Protein mono-ADP-ribosyltransferase PARP6 (Homo sapiens (Human))	BDBM50434157 (CHEMBL2381958 | US9340549, 78) Show SMILES CC1(C)OC(=O)N([C@H]1c1ccccc1)c1ccc(cc1)C(=O)Nc1cccc2cccnc12 |r| Show InChI InChI=1S/C27H23N3O3/c1-27(2)24(19-8-4-3-5-9-19)30(26(32)33-27)21-15-13-20(14-16-21)25(31)29-22-12-6-10-18-11-7-17-28-23(18)22/h3-17,24H,1-2H3,(H,29,31)/t24-/m0/s1	KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Inhibition of PARP6 (unknown origin) using histone as substrate after 1 hr by luminescence assay				J Med Chem 56: 4320-42 (2013) Article DOI: 10.1021/jm4000038 BindingDB Entry DOI: 10.7270/Q2QF8V74
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50434155 (CHEMBL2381946 | US9340549, 60) Show SMILES CC1(C)OC(=O)N([C@H]1c1ccccc1)[C@H]1CC[C@@H](CC1)n1c2ccc(C#N)c(F)c2[nH]c1=O |r,wU:17.22,7.8,wD:14.15,(35.11,-25.03,;35.89,-23.7,;34.35,-23.69,;35.89,-22.16,;37.36,-21.69,;37.84,-20.22,;38.27,-22.93,;37.36,-24.18,;38.19,-25.47,;37.48,-26.84,;38.31,-28.14,;39.85,-28.07,;40.55,-26.69,;39.72,-25.4,;39.81,-22.93,;40.58,-24.27,;42.12,-24.27,;42.89,-22.94,;42.11,-21.6,;40.57,-21.6,;44.43,-22.93,;45.33,-24.17,;45.01,-25.67,;46.16,-26.7,;47.63,-26.22,;48.78,-27.24,;49.93,-28.27,;47.94,-24.72,;49.4,-24.24,;46.8,-23.7,;46.8,-22.16,;45.33,-21.68,;44.85,-20.22,)| Show InChI InChI=1S/C25H25FN4O3/c1-25(2)22(15-6-4-3-5-7-15)30(24(32)33-25)18-11-9-17(10-12-18)29-19-13-8-16(14-27)20(26)21(19)28-23(29)31/h3-8,13,17-18,22H,9-12H2,1-2H3,(H,28,31)/t17-,18-,22-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>8.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Inhibition of PARP1 (unknown origin) using histone as substrate after 1 hr by luminescence assay				J Med Chem 56: 4320-42 (2013) Article DOI: 10.1021/jm4000038 BindingDB Entry DOI: 10.7270/Q2QF8V74
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50294835 (4-((1S,2S,6R,7R)-3,5-Dioxo-4-aza-tricyclo[5.2.1.0*...) Show SMILES Oc1c2[C@H]3C[C@H](C=C3)c2c(O)n1-c1ccc(cc1)C(=O)Nc1cccc2cccnc12 |r,c:6| Show InChI InChI=1S/C25H19N3O3/c29-23(27-19-5-1-3-14-4-2-12-26-22(14)19)15-8-10-18(11-9-15)28-24(30)20-16-6-7-17(13-16)21(20)25(28)31/h1-12,16-17,30-31H,13H2,(H,27,29)/t16-,17+	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>8.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Inhibition of PARP1 (unknown origin) using histone as substrate after 1 hr by luminescence assay				J Med Chem 56: 4320-42 (2013) Article DOI: 10.1021/jm4000038 BindingDB Entry DOI: 10.7270/Q2QF8V74
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50434158 (CHEMBL2381936 | US9340549, 59) Show SMILES CC1(C)OC(=O)N([C@H]1c1ccccc1)[C@H]1CC[C@@H](CC1)NC(=O)c1ccnc2cc(F)cnc12 |r,wU:17.22,7.8,wD:14.15,(19.91,-58.3,;20.69,-56.97,;19.15,-56.96,;20.69,-55.43,;22.16,-54.95,;22.64,-53.49,;23.07,-56.2,;22.16,-57.45,;22.99,-58.73,;22.28,-60.1,;23.11,-61.4,;24.65,-61.33,;25.35,-59.95,;24.52,-58.66,;24.61,-56.2,;25.38,-57.54,;26.91,-57.54,;27.69,-56.2,;26.91,-54.86,;25.37,-54.87,;29.23,-56.2,;30,-57.53,;29.23,-58.87,;31.54,-57.53,;32.3,-56.2,;33.84,-56.19,;34.62,-57.53,;33.85,-58.86,;34.62,-60.19,;33.86,-61.52,;34.63,-62.85,;32.31,-61.52,;31.54,-60.19,;32.31,-58.86,)| Show InChI InChI=1S/C26H27FN4O3/c1-26(2)23(16-6-4-3-5-7-16)31(25(33)34-26)19-10-8-18(9-11-19)30-24(32)20-12-13-28-21-14-17(27)15-29-22(20)21/h3-7,12-15,18-19,23H,8-11H2,1-2H3,(H,30,32)/t18-,19-,23-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>8.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Inhibition of PARP1 (unknown origin) using histone as substrate after 1 hr by luminescence assay				J Med Chem 56: 4320-42 (2013) Article DOI: 10.1021/jm4000038 BindingDB Entry DOI: 10.7270/Q2QF8V74
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50434156 (CHEMBL2381945 | US9340549, 103) Show SMILES CC1(C)OC(=O)N([C@H]1c1ccccc1)[C@H]1CC[C@@H](CC1)n1c2cc(F)c(cc2[nH]c1=O)C#N |r,wU:17.22,7.8,wD:14.15,(18.3,-25.15,;19.08,-23.82,;17.54,-23.81,;19.09,-22.28,;20.55,-21.8,;21.03,-20.34,;21.46,-23.05,;20.55,-24.3,;21.38,-25.59,;20.67,-26.95,;21.5,-28.25,;23.04,-28.18,;23.75,-26.81,;22.91,-25.51,;23,-23.05,;23.77,-24.39,;25.31,-24.39,;26.08,-23.05,;25.3,-21.71,;23.76,-21.72,;27.62,-23.05,;28.53,-24.29,;28.21,-25.79,;29.35,-26.82,;29.03,-28.33,;30.82,-26.34,;31.13,-24.84,;29.99,-23.81,;29.99,-22.27,;28.52,-21.8,;28.04,-20.33,;31.97,-27.36,;33.12,-28.39,)| Show InChI InChI=1S/C25H25FN4O3/c1-25(2)22(15-6-4-3-5-7-15)30(24(32)33-25)18-10-8-17(9-11-18)29-21-13-19(26)16(14-27)12-20(21)28-23(29)31/h3-7,12-13,17-18,22H,8-11H2,1-2H3,(H,28,31)/t17-,18-,22-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>8.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Inhibition of PARP1 (unknown origin) using histone as substrate after 1 hr by luminescence assay				J Med Chem 56: 4320-42 (2013) Article DOI: 10.1021/jm4000038 BindingDB Entry DOI: 10.7270/Q2QF8V74
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 2 (Homo sapiens (Human))	BDBM50294835 (4-((1S,2S,6R,7R)-3,5-Dioxo-4-aza-tricyclo[5.2.1.0*...) Show SMILES Oc1c2[C@H]3C[C@H](C=C3)c2c(O)n1-c1ccc(cc1)C(=O)Nc1cccc2cccnc12 |r,c:6| Show InChI InChI=1S/C25H19N3O3/c29-23(27-19-5-1-3-14-4-2-12-26-22(14)19)15-8-10-18(11-9-15)28-24(30)20-16-6-7-17(13-16)21(20)25(28)31/h1-12,16-17,30-31H,13H2,(H,27,29)/t16-,17+	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.70E+5	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Inhibition of PARP2 (unknown origin) using histone as substrate after 1 hr by luminescence assay				J Med Chem 56: 4320-42 (2013) Article DOI: 10.1021/jm4000038 BindingDB Entry DOI: 10.7270/Q2QF8V74
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 2 (Homo sapiens (Human))	BDBM50434155 (CHEMBL2381946 | US9340549, 60) Show SMILES CC1(C)OC(=O)N([C@H]1c1ccccc1)[C@H]1CC[C@@H](CC1)n1c2ccc(C#N)c(F)c2[nH]c1=O |r,wU:17.22,7.8,wD:14.15,(35.11,-25.03,;35.89,-23.7,;34.35,-23.69,;35.89,-22.16,;37.36,-21.69,;37.84,-20.22,;38.27,-22.93,;37.36,-24.18,;38.19,-25.47,;37.48,-26.84,;38.31,-28.14,;39.85,-28.07,;40.55,-26.69,;39.72,-25.4,;39.81,-22.93,;40.58,-24.27,;42.12,-24.27,;42.89,-22.94,;42.11,-21.6,;40.57,-21.6,;44.43,-22.93,;45.33,-24.17,;45.01,-25.67,;46.16,-26.7,;47.63,-26.22,;48.78,-27.24,;49.93,-28.27,;47.94,-24.72,;49.4,-24.24,;46.8,-23.7,;46.8,-22.16,;45.33,-21.68,;44.85,-20.22,)| Show InChI InChI=1S/C25H25FN4O3/c1-25(2)22(15-6-4-3-5-7-15)30(24(32)33-25)18-11-9-17(10-12-18)29-19-13-8-16(14-27)20(26)21(19)28-23(29)31/h3-8,13,17-18,22H,9-12H2,1-2H3,(H,28,31)/t17-,18-,22-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.70E+5	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Inhibition of PARP2 (unknown origin) using histone as substrate after 1 hr by luminescence assay				J Med Chem 56: 4320-42 (2013) Article DOI: 10.1021/jm4000038 BindingDB Entry DOI: 10.7270/Q2QF8V74
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 2 (Homo sapiens (Human))	BDBM50434158 (CHEMBL2381936 | US9340549, 59) Show SMILES CC1(C)OC(=O)N([C@H]1c1ccccc1)[C@H]1CC[C@@H](CC1)NC(=O)c1ccnc2cc(F)cnc12 |r,wU:17.22,7.8,wD:14.15,(19.91,-58.3,;20.69,-56.97,;19.15,-56.96,;20.69,-55.43,;22.16,-54.95,;22.64,-53.49,;23.07,-56.2,;22.16,-57.45,;22.99,-58.73,;22.28,-60.1,;23.11,-61.4,;24.65,-61.33,;25.35,-59.95,;24.52,-58.66,;24.61,-56.2,;25.38,-57.54,;26.91,-57.54,;27.69,-56.2,;26.91,-54.86,;25.37,-54.87,;29.23,-56.2,;30,-57.53,;29.23,-58.87,;31.54,-57.53,;32.3,-56.2,;33.84,-56.19,;34.62,-57.53,;33.85,-58.86,;34.62,-60.19,;33.86,-61.52,;34.63,-62.85,;32.31,-61.52,;31.54,-60.19,;32.31,-58.86,)| Show InChI InChI=1S/C26H27FN4O3/c1-26(2)23(16-6-4-3-5-7-16)31(25(33)34-26)19-10-8-18(9-11-19)30-24(32)20-12-13-28-21-14-17(27)15-29-22(20)21/h3-7,12-15,18-19,23H,8-11H2,1-2H3,(H,30,32)/t18-,19-,23-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.70E+5	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Inhibition of PARP2 (unknown origin) using histone as substrate after 1 hr by luminescence assay				J Med Chem 56: 4320-42 (2013) Article DOI: 10.1021/jm4000038 BindingDB Entry DOI: 10.7270/Q2QF8V74
					More data for this Ligand-Target Pair