Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Poly [ADP-ribose] polymerase 1' and Ligand = 'BDBM50434158'   

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))	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
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