Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Poly [ADP-ribose] polymerase 1' and Ligand = 'BDBM50520028'   

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))	BDBM50520028 (CHEMBL4551630) Show SMILES Nc1ccc(cn1)-c1nc2CN(CCc2c(n1)N1CCOCC1)C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F Show InChI InChI=1S/C32H29FN8O3/c33-25-7-5-19(16-26-21-3-1-2-4-22(21)31(42)39-38-26)15-24(25)32(43)41-10-9-23-27(18-41)36-29(20-6-8-28(34)35-17-20)37-30(23)40-11-13-44-14-12-40/h1-8,15,17H,9-14,16,18H2,(H2,34,35)(H,39,42)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.90	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of recombinant human PARP1 using histone as substrate after 1 hr in presence of biotinylated NAD+ by ELISA				J Med Chem 63: 122-139 (2020) Article DOI: 10.1021/acs.jmedchem.9b00622 BindingDB Entry DOI: 10.7270/Q21G0QPD
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