Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Ectonucleotide pyrophosphatase/phosphodiesterase family member 2' and Ligand = 'BDBM50542073'   

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
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (Homo sapiens (Human))	BDBM50542073 (CHEMBL4639112) Show SMILES OC(=O)[C@@H]1CC[C@H](CC(=O)N2CCc3c(C2)n(Cc2cccc(F)c2)c2ncccc32)CC1 |r,wU:6.6,3.2,(67.65,-32.84,;66.62,-33.98,;67.09,-35.45,;65.11,-33.66,;64.64,-32.19,;63.13,-31.87,;62.11,-33.02,;60.6,-32.7,;59.57,-33.85,;60.05,-35.31,;58.07,-33.53,;57.58,-32.05,;56.06,-31.73,;55.03,-32.89,;55.51,-34.37,;57.03,-34.68,;54.26,-35.26,;54.26,-36.8,;52.92,-37.57,;52.92,-39.1,;51.6,-39.87,;50.25,-39.1,;50.26,-37.56,;48.93,-36.78,;51.59,-36.79,;53.01,-34.36,;51.51,-34.68,;50.48,-33.54,;50.96,-32.06,;52.47,-31.75,;53.49,-32.89,;62.58,-34.48,;64.08,-34.8,)| Show InChI InChI=1S/C26H28FN3O3/c27-20-4-1-3-18(13-20)15-30-23-16-29(12-10-21(23)22-5-2-11-28-25(22)30)24(31)14-17-6-8-19(9-7-17)26(32)33/h1-5,11,13,17,19H,6-10,12,14-16H2,(H,32,33)/t17-,19+	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	29	n/a	n/a	n/a	n/a	n/a	n/a
Ono Pharmaceutical Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of recombinant human ATX assessed as reduction in choline release using LPC(16:0) as substrate incubated for 15 hrs				ACS Med Chem Lett 11: 1335-1341 (2020) Article DOI: 10.1021/acsmedchemlett.0c00200 BindingDB Entry DOI: 10.7270/Q2DB85D8
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