Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Calpain-1 catalytic subunit' and Ligand = 'BDBM50104577'   

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
Calpain-1 catalytic subunit (Homo sapiens (Human))	BDBM50104577 (CHEMBL419311 | {(S)-1-[(S)-1-Benzyl-2-(4-methyl-cy...) Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NOC1CCC(C)CC1 |wU:4.4,wD:19.19,(8.36,5.09,;8.96,3.66,;10.51,3.66,;7.86,2.55,;7.86,1.01,;6.53,.23,;5.2,1.01,;5.2,2.55,;3.87,.23,;2.53,1.01,;1.19,.23,;-.16,1.02,;-1.49,.25,;-1.49,-1.29,;-.13,-2.07,;1.19,-1.29,;9.2,.23,;9.2,-1.31,;10.55,1.01,;11.88,.23,;11.88,-1.31,;12.96,-2.39,;14.43,-1.99,;15.53,-3.06,;15.13,-4.56,;13.64,-4.94,;12.56,-3.87,;13.22,1.01,;13.22,2.55,;14.55,.23,;14.55,-1.31,;15.88,1.01,;17.22,.23,;18.57,1.01,;18.55,2.55,;19.91,3.31,;21.24,2.54,;22.57,3.31,;21.23,1,;19.9,.23,)| Show InChI InChI=1S/C31H41N3O6/c1-21(2)18-27(33-31(38)39-20-24-12-8-5-9-13-24)29(36)32-26(19-23-10-6-4-7-11-23)28(35)30(37)34-40-25-16-14-22(3)15-17-25/h4-13,21-22,25-27H,14-20H2,1-3H3,(H,32,36)(H,33,38)(H,34,37)/t22?,25?,26-,27-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
Cephalon, Inc. Curated by ChEMBL					Assay Description Inhibition of human recombinant Calpain 1				Bioorg Med Chem Lett 11: 2615-7 (2001) BindingDB Entry DOI: 10.7270/Q2J38RVZ
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