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BDBM50425039 CHEMBL2312559

SMILES: COc1cccc(OC)c1-c1cnnc(NCc2nc3cc(OCC(O)=O)ccc3s2)n1

InChI Key: InChIKey=CNAYNNSUTSXUJE-UHFFFAOYSA-N

Data: 1 IC50

PDB links: 2 PDB IDs match this monomer.

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50425039   
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
D-beta-D-heptose 7-phosphate kinase


(Burkholderia cepacia (strain J2315 / LMG 16656) (B...)
BDBM50425039
PNG
(CHEMBL2312559)
Show SMILES COc1cccc(OC)c1-c1cnnc(NCc2nc3cc(OCC(O)=O)ccc3s2)n1
Show InChI InChI=1S/C21H19N5O5S/c1-29-15-4-3-5-16(30-2)20(15)14-9-23-26-21(25-14)22-10-18-24-13-8-12(31-11-19(27)28)6-7-17(13)32-18/h3-9H,10-11H2,1-2H3,(H,27,28)(H,22,25,26)
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KEGG

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PC sid
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Similars

PDB
Article
PubMed
n/an/a 810n/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of Burkholderia cenocepacia HldA assessed as ATP depletion after 30 mins by luminescence assay


J Med Chem 56: 1405-17 (2013)

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