Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Trypsin' and Ligand = 'BDBM50063592'   

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))	BDBM50063592 (CHEMBL3398620) Show SMILES NC(=O)[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c(Cl)[nH]1)-c1ccc2c(N)n[nH]c2c1 |r,wU:12.13,3.2,wD:6.9,(-15.28,3.34,;-14.56,4.34,;-15.06,5.46,;-13.03,4.17,;-12.12,5.42,;-10.59,5.25,;-9.96,3.85,;-10.87,2.6,;-12.4,2.76,;-8.43,3.69,;-7.93,2.56,;-7.52,4.94,;-5.99,4.78,;-5.09,6.02,;-3.55,5.86,;-2.93,4.46,;-1.4,4.29,;-.49,5.54,;-1.12,6.95,;-2.65,7.11,;-5.37,3.37,;-3.86,3.05,;-3.71,1.53,;-5.1,.89,;-5.35,-.31,;-6.13,2.04,;-2.38,.77,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.15,-2.41,;2.66,.02,;1.76,1.24,;.3,.77,;-1.03,1.55,)| Show InChI InChI=1S/C26H26ClN7O2/c27-22-21(17-10-11-18-19(13-17)33-34-23(18)28)31-25(32-22)20(12-14-4-2-1-3-5-14)30-26(36)16-8-6-15(7-9-16)24(29)35/h1-5,10-11,13,15-16,20H,6-9,12,28H2,(H2,29,35)(H,30,36)/b21-17-/t15-,16-,20-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company Curated by ChEMBL					Assay Description Inhibition of human trypsin at 25 degC				Bioorg Med Chem Lett 25: 1635-42 (2015) Article DOI: 10.1016/j.bmcl.2015.01.028 BindingDB Entry DOI: 10.7270/Q2319XJN
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