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BDBM50388397 CHEMBL39581

SMILES: N#CSCCOc1ccc(Oc2ccccc2)cc1

InChI Key: InChIKey=YQZHGQYIMXWEHI-UHFFFAOYSA-N

Data: 1 KI

PDB links: 2 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50388397   
Target
(Institution)
LigandTarget
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
Dehydrosqualene synthase


(Staphylococcus aureus)
BDBM50388397
PNG
(CHEMBL39581)
Show SMILES N#CSCCOc1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C15H13NO2S/c16-12-19-11-10-17-13-6-8-15(9-7-13)18-14-4-2-1-3-5-14/h1-9H,10-11H2
PDB
MMDB

SMPDB pathway

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
AffyNet 
PDB
Article
PubMed
1.50E+3n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus ATCC 27659 dehydrosqualene synthase expressed in Escherichia coli BL21(DE3) after 30 mins by spectrophotometric a...


J Med Chem 55: 4367-72 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)