Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with all data for assayid = 5 entry = 50048978   

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))	BDBM27566 (4-({3-[(4-cyclopropanecarbonylpiperazin-1-yl)carbo...) Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CC1 Show InChI InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	18.9	n/a	n/a	n/a	n/a	n/a	n/a
Health& Science University Curated by ChEMBL					Assay Description Inhibition of recombinant human His6-tagged PARP1 C-3-zinc finger domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by...				J Med Chem 60: 1262-1271 (2017) Article DOI: 10.1021/acs.jmedchem.6b00990 BindingDB Entry DOI: 10.7270/Q28054VV
					More data for this Ligand-Target Pair				3D Structure (crystal)
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM27566 (4-({3-[(4-cyclopropanecarbonylpiperazin-1-yl)carbo...) Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CC1 Show InChI InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	69	n/a	n/a	n/a	n/a	n/a	n/a
Health& Science University Curated by ChEMBL					Assay Description Inhibition of recombinant human His6-tagged PARP1 C-3-zinc finger domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by...				J Med Chem 60: 1262-1271 (2017) Article DOI: 10.1021/acs.jmedchem.6b00990 BindingDB Entry DOI: 10.7270/Q28054VV
					More data for this Ligand-Target Pair				3D Structure (crystal)
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM27566 (4-({3-[(4-cyclopropanecarbonylpiperazin-1-yl)carbo...) Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CC1 Show InChI InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	69.2	n/a	n/a	n/a	n/a	n/a	n/a
Health& Science University Curated by ChEMBL					Assay Description Inhibition of recombinant human His6-tagged PARP1 C-3-zinc finger domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by...				J Med Chem 60: 1262-1271 (2017) Article DOI: 10.1021/acs.jmedchem.6b00990 BindingDB Entry DOI: 10.7270/Q28054VV
					More data for this Ligand-Target Pair				3D Structure (crystal)
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50446130 (AG-014699 | AG-14447 | RUCAPARIB CAMSYLATE | Rucap...) Show SMILES CNCc1ccc(cc1)-c1[nH]c2cc(F)cc3C(=O)NCCc1c23 Show InChI InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	301	n/a	n/a	n/a	n/a	n/a	n/a
Health& Science University Curated by ChEMBL					Assay Description Inhibition of recombinant human His6-tagged PARP1 C-3-zinc finger domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by...				J Med Chem 60: 1262-1271 (2017) Article DOI: 10.1021/acs.jmedchem.6b00990 BindingDB Entry DOI: 10.7270/Q28054VV
					More data for this Ligand-Target Pair				3D Structure (crystal)
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50446130 (AG-014699 | AG-14447 | RUCAPARIB CAMSYLATE | Rucap...) Show SMILES CNCc1ccc(cc1)-c1[nH]c2cc(F)cc3C(=O)NCCc1c23 Show InChI InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	302	n/a	n/a	n/a	n/a	n/a	n/a
Health& Science University Curated by ChEMBL					Assay Description Inhibition of recombinant human His6-tagged PARP1 C-3-zinc finger domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by...				J Med Chem 60: 1262-1271 (2017) Article DOI: 10.1021/acs.jmedchem.6b00990 BindingDB Entry DOI: 10.7270/Q28054VV
					More data for this Ligand-Target Pair				3D Structure (crystal)
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM27135 (2-[(2R)-2-methylpyrrolidin-2-yl]-1H-1,3-benzodiazo...) Show SMILES C[C@@]1(CCCN1)c1nc2cccc(C(N)=O)c2[nH]1 |r| Show InChI InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	354	n/a	n/a	n/a	n/a	n/a	n/a
Health& Science University Curated by ChEMBL					Assay Description Inhibition of recombinant human His6-tagged PARP1 C-3-zinc finger domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by...				J Med Chem 60: 1262-1271 (2017) Article DOI: 10.1021/acs.jmedchem.6b00990 BindingDB Entry DOI: 10.7270/Q28054VV
					More data for this Ligand-Target Pair				3D Structure (crystal)
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM27135 (2-[(2R)-2-methylpyrrolidin-2-yl]-1H-1,3-benzodiazo...) Show SMILES C[C@@]1(CCCN1)c1nc2cccc(C(N)=O)c2[nH]1 |r| Show InChI InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	354	n/a	n/a	n/a	n/a	n/a	n/a
Health& Science University Curated by ChEMBL					Assay Description Inhibition of recombinant human His6-tagged PARP1 C-3-zinc finger domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by...				J Med Chem 60: 1262-1271 (2017) Article DOI: 10.1021/acs.jmedchem.6b00990 BindingDB Entry DOI: 10.7270/Q28054VV
					More data for this Ligand-Target Pair				3D Structure (crystal)
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM27135 (2-[(2R)-2-methylpyrrolidin-2-yl]-1H-1,3-benzodiazo...) Show SMILES C[C@@]1(CCCN1)c1nc2cccc(C(N)=O)c2[nH]1 |r| Show InChI InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	355	n/a	n/a	n/a	n/a	n/a	n/a
Health& Science University Curated by ChEMBL					Assay Description Inhibition of recombinant human His6-tagged PARP1 C-3-zinc finger domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by...				J Med Chem 60: 1262-1271 (2017) Article DOI: 10.1021/acs.jmedchem.6b00990 BindingDB Entry DOI: 10.7270/Q28054VV
					More data for this Ligand-Target Pair				3D Structure (crystal)
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	479	n/a	n/a	n/a	n/a	n/a	n/a
Health& Science University Curated by ChEMBL					Assay Description Inhibition of recombinant human His6-tagged PARP1 C-3-zinc finger domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by...				J Med Chem 60: 1262-1271 (2017) Article DOI: 10.1021/acs.jmedchem.6b00990 BindingDB Entry DOI: 10.7270/Q28054VV
					More data for this Ligand-Target Pair				3D Structure (crystal)
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	481	n/a	n/a	n/a	n/a	n/a	n/a
Health& Science University Curated by ChEMBL					Assay Description Inhibition of recombinant human His6-tagged PARP1 C-3-zinc finger domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by...				J Med Chem 60: 1262-1271 (2017) Article DOI: 10.1021/acs.jmedchem.6b00990 BindingDB Entry DOI: 10.7270/Q28054VV
					More data for this Ligand-Target Pair				3D Structure (crystal)