BDBM50378553 CHEMBL161604

SMILES: Nc1nc(NCCCOc2ccc(cc2)C(O)=O)c(N=O)c(=O)[nH]1

InChI Key: InChIKey=DEMFGJNJURCTNT-UHFFFAOYSA-N

Data: 2 IC50

PDB links: 1 PDB ID matches 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 2 hits for monomerid = 50378553   

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
Bacterial dihydropteroate synthase (Escherichia coli (strain K12))	BDBM50378553 (CHEMBL161604) Show SMILES Nc1nc(NCCCOc2ccc(cc2)C(O)=O)c(N=O)c(=O)[nH]1 Show InChI InChI=1S/C14H15N5O5/c15-14-17-11(10(19-23)12(20)18-14)16-6-1-7-24-9-4-2-8(3-5-9)13(21)22/h2-5H,1,6-7H2,(H,21,22)(H4,15,16,17,18,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	6.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro concentration required to inhibit partially purified dihydropteroate synthase of Escherichia coli by 50%				J Med Chem 29: 665-70 (1986) BindingDB Entry DOI: 10.7270/Q2QV3NPQ
					More data for this Ligand-Target Pair
Dihydropteroate synthase (Bacillus anthracis)	BDBM50378553 (CHEMBL161604) Show SMILES Nc1nc(NCCCOc2ccc(cc2)C(O)=O)c(N=O)c(=O)[nH]1 Show InChI InChI=1S/C14H15N5O5/c15-14-17-11(10(19-23)12(20)18-14)16-6-1-7-24-9-4-2-8(3-5-9)13(21)22/h2-5H,1,6-7H2,(H,21,22)(H4,15,16,17,18,20)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	1.93E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Tennessee Health Science Center Curated by ChEMBL					Assay Description Inhibition of Bacillus anthracis DHPS expressed in Escherichia coli BL21 (DE3) after 30 mins				J Med Chem 53: 166-77 (2010) Article DOI: 10.1021/jm900861d BindingDB Entry DOI: 10.7270/Q2125TMH
					More data for this Ligand-Target Pair				3D Structure (crystal)