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.

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 = 50425039   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
D-beta-D-heptose 7-phosphate kinase (Burkholderia cepacia (strain J2315 / LMG 16656) (B...)	BDBM50425039 (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)	PDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	810	n/a	n/a	n/a	n/a	n/a	n/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) Article DOI: 10.1021/jm301483h BindingDB Entry DOI: 10.7270/Q2W95BG3
					More data for this Ligand-Target Pair				3D Structure (crystal)