Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Chymotrypsinogen A' and Ligand = 'BDBM50093745'   

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
Chymotrypsinogen A (Bos taurus (bovine))	BDBM50093745 ((6R,7R)-7-(2-Ethoxy-benzoylamino)-7-methoxy-3-(1-m...) Show SMILES CCOc1ccccc1C(=O)N[C@@]1(OC)[C@H]2OCC(CSc3nnnn3C)=C(N2C1=O)C(=O)OCc1ccc(cc1)C(O)=O |c:28| Show InChI InChI=1S/C28H28N6O9S/c1-4-41-20-8-6-5-7-19(20)22(35)29-28(40-3)25(39)34-21(24(38)42-13-16-9-11-17(12-10-16)23(36)37)18(14-43-26(28)34)15-44-27-30-31-32-33(27)2/h5-12,26H,4,13-15H2,1-3H3,(H,29,35)(H,36,37)/t26-,28+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	160	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd Curated by ChEMBL					Assay Description Inhibitory concentration of the compound was measured against alpha-chymotrypsin				Bioorg Med Chem Lett 10: 2403-6 (2001) BindingDB Entry DOI: 10.7270/Q23R0S4F
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