Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Chitinase B' and Ligand = 'BDBM50257241'   

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
Chitinase B (Serratia marcescens)	BDBM50257241 (CHEMBL506684 | N-Ac-D-Ala-Arg{N-omega-(N-methylcar...) Show SMILES CNC(=O)NC(N)=NCCC[C@H](NC(=O)[C@@H](C)NC(C)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)OCC=C)C(O)=O |r,w:7.7| Show InChI InChI=1S/C30H44N8O9/c1-6-15-47-24(40)17-22(28(44)45)36-26(42)23(16-20-11-8-7-9-12-20)38(5)27(43)21(35-25(41)18(2)34-19(3)39)13-10-14-33-29(31)37-30(46)32-4/h6-9,11-12,18,21-23H,1,10,13-17H2,2-5H3,(H,34,39)(H,35,41)(H,36,42)(H,44,45)(H4,31,32,33,37,46)/t18-,21+,22+,23+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	91	n/a	n/a	n/a	n/a	n/a	n/a
Kitasato University Curated by ChEMBL					Assay Description Displacement of 4-methylumbelliferydiacetyl-chitobiose from Serratia marcescens ChiB				Bioorg Med Chem 17: 2751-8 (2009) Article DOI: 10.1016/j.bmc.2009.02.047 BindingDB Entry DOI: 10.7270/Q2PR7VVM
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