Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Trypsin' and Ligand = 'BDBM50172789'   

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
Trypsin (Homo sapiens (Human))	BDBM50172789 (CHEMBL3809344) Show SMILES CC1(C)COC(=O)Nc2cccc(CNC(=O)[C@@H](Nc3ccc4c(N)nccc4c3)c3ccc1cc3)c2 |r| Show InChI InChI=1S/C29H29N5O3/c1-29(2)17-37-28(36)34-22-5-3-4-18(14-22)16-32-27(35)25(19-6-8-21(29)9-7-19)33-23-10-11-24-20(15-23)12-13-31-26(24)30/h3-15,25,33H,16-17H2,1-2H3,(H2,30,31)(H,32,35)(H,34,36)/t25-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research& Development Curated by ChEMBL					Assay Description Inhibition of purified human trypsin after 30 to 60 mins				J Med Chem 59: 4007-18 (2016) Article DOI: 10.1021/acs.jmedchem.6b00244 BindingDB Entry DOI: 10.7270/Q2B56MNP
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