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BDBM248065 SMY-469a

SMILES: CCCCCC(=O)N[C@@H](COCc1cccc(n1)-c1ccccn1)[C@H](O)\C=C\COc1ccc(cc1)C(=O)c1ccccc1

InChI Key: InChIKey=SMXZXLCTKMVWKC-PCKJXANDSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 248065   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Sphingomyelinase (SMase)


(Bacillus cereus)		BDBM248065
PNG
(SMY-469a)
Show SMILES CCCCCC(=O)N[C@@H](COCc1cccc(n1)-c1ccccn1)[C@H](O)\C=C\COc1ccc(cc1)C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C36H39N3O5/c1-2-3-5-18-35(41)39-33(26-43-25-29-14-10-16-32(38-29)31-15-8-9-23-37-31)34(40)17-11-24-44-30-21-19-28(20-22-30)36(42)27-12-6-4-7-13-27/h4,6-17,19-23,33-34,40H,2-3,5,18,24-26H2,1H3,(H,39,41)/b17-11+/t33-,34+/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>2.00E+4n/an/an/an/a7.537



Tokushima Bunri University



Assay Description
Briefly, Bc-SMase (50 ng/ml) was treated at 37 °C for 60 min with various compounds that were solubilized in dimethylacetoamide. The reaction mix...

J Enzyme Inhib Med Chem 29: 303-10 (2014)


Article DOI: 10.3109/14756366.2013.777717
BindingDB Entry DOI: 10.7270/Q2NV9H50
More data for this
Ligand-Target Pair