Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Poly [ADP-ribose] polymerase 1' and Ligand = 'BDBM124952'   

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))	BDBM124952 (US8765972, 5) Show SMILES C[C@H]1N(C2CCN(CC2)C2CCCCC2)C(=O)c2c1cccc2C(N)=O |r| Show InChI InChI=1S/C21H29N3O2/c1-14-17-8-5-9-18(20(22)25)19(17)21(26)24(14)16-10-12-23(13-11-16)15-6-3-2-4-7-15/h5,8-9,14-16H,2-4,6-7,10-13H2,1H3,(H2,22,25)/t14-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	162	n/a	n/a	n/a	n/a	n/a	n/a
Nerviano Medical Sciences S.r.l. Curated by ChEMBL					Assay Description Inhibition of PARP1 in human HeLa cells assessed as reduction in H2O2-induced PAR formation incubated for 30 mins followed by H2O2 addition for 15 mi...				ACS Med Chem Lett 10: 534-538 (2019) Article DOI: 10.1021/acsmedchemlett.8b00569 BindingDB Entry DOI: 10.7270/Q2VQ365G
					More data for this Ligand-Target Pair				3D Structure (crystal)
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM124952 (US8765972, 5) Show SMILES C[C@H]1N(C2CCN(CC2)C2CCCCC2)C(=O)c2c1cccc2C(N)=O |r| Show InChI InChI=1S/C21H29N3O2/c1-14-17-8-5-9-18(20(22)25)19(17)21(26)24(14)16-10-12-23(13-11-16)15-6-3-2-4-7-15/h5,8-9,14-16H,2-4,6-7,10-13H2,1H3,(H2,22,25)/t14-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	1.32E+3	n/a	n/a	n/a	n/a	n/a
Nerviano Medical Sciences S.r.l. Curated by ChEMBL					Assay Description Displacement of fluorescent probe from human recombinant full length His-tagged PARP1 by fluorescent polarization assay				ACS Med Chem Lett 10: 534-538 (2019) Article DOI: 10.1021/acsmedchemlett.8b00569 BindingDB Entry DOI: 10.7270/Q2VQ365G
					More data for this Ligand-Target Pair				3D Structure (crystal)
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM124952 (US8765972, 5) Show SMILES C[C@H]1N(C2CCN(CC2)C2CCCCC2)C(=O)c2c1cccc2C(N)=O |r| Show InChI InChI=1S/C21H29N3O2/c1-14-17-8-5-9-18(20(22)25)19(17)21(26)24(14)16-10-12-23(13-11-16)15-6-3-2-4-7-15/h5,8-9,14-16H,2-4,6-7,10-13H2,1H3,(H2,22,25)/t14-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB US Patent	n/a	n/a	n/a	780	n/a	n/a	n/a	n/a	n/a
Nerviano Medical Sciences S.r.l. US Patent					Assay Description Affinity evaluation of the tested compounds and their selectivity with respect to the different PARP isoforms of interest was assessed in a displacem...				US Patent US8765972 (2014) BindingDB Entry DOI: 10.7270/Q24F1PDC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM124952 (US8765972, 5) Show SMILES C[C@H]1N(C2CCN(CC2)C2CCCCC2)C(=O)c2c1cccc2C(N)=O |r| Show InChI InChI=1S/C21H29N3O2/c1-14-17-8-5-9-18(20(22)25)19(17)21(26)24(14)16-10-12-23(13-11-16)15-6-3-2-4-7-15/h5,8-9,14-16H,2-4,6-7,10-13H2,1H3,(H2,22,25)/t14-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	1.76E+3	n/a	n/a	n/a	n/a	n/a
Nerviano Medical Sciences S.r.l. Curated by ChEMBL					Assay Description Binding affinity to human recombinant His/GST-tagged PARP1 catalytic domain (655-end residues) by surface plasma resonance method				ACS Med Chem Lett 10: 534-538 (2019) Article DOI: 10.1021/acsmedchemlett.8b00569 BindingDB Entry DOI: 10.7270/Q2VQ365G
					More data for this Ligand-Target Pair				3D Structure (crystal)