Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Carboxylic ester hydrolase' and Ligand = 'BDBM50199537'   

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
Carboxylic ester hydrolase (Rattus norvegicus (rat))	BDBM50199537 (CHEMBL395281 | N,N'-dimethyl-N,N'-bis(1-oxo-8,15-d...) Show SMILES CN(CCCN(C)CC(=O)N1CCC[C@@H]2[C@@H]3Cc4[nH]c(=O)ccc4[C@]12CC(C)=C3)CC(=O)N1CCC[C@@H]2[C@@H]3Cc4[nH]c(=O)ccc4[C@]12CC(C)=C3 |c:30,56,THB:22:23:14:25.26.28,18:17:14:25.26.28,44:45:36:47.48.50,40:39:36:47.48.50| Show InChI InChI=1S/C41H54N6O4/c1-26-18-28-20-34-32(10-12-36(48)42-34)40(22-26)30(28)8-5-16-46(40)38(50)24-44(3)14-7-15-45(4)25-39(51)47-17-6-9-31-29-19-27(2)23-41(31,47)33-11-13-37(49)43-35(33)21-29/h10-13,18-19,28-31H,5-9,14-17,20-25H2,1-4H3,(H,42,48)(H,43,49)/t28-,29-,30+,31+,40+,41+/m0/s1	Reactome pathway KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of BuChE in rat serum				Bioorg Med Chem 15: 1394-408 (2007) Article DOI: 10.1016/j.bmc.2006.11.009 BindingDB Entry DOI: 10.7270/Q27W6BTX
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