BDBM50031522 CHEMBL3233207

SMILES: COc1ccc(cc1)C(=O)CSc1nc2nc(N)[nH]c(=O)c2[nH]1

InChI Key: InChIKey=SQNJCPSJSYBCFC-UHFFFAOYSA-N

Data: 1 IC50  4 Kd

PDB links: 3 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 5 hits for monomerid = 50031522   

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
2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (Staphylococcus aureus)	BDBM50031522 (CHEMBL3233207) Show SMILES COc1ccc(cc1)C(=O)CSc1nc2nc(N)[nH]c(=O)c2[nH]1 Show InChI InChI=1S/C14H13N5O3S/c1-22-8-4-2-7(3-5-8)9(20)6-23-14-16-10-11(18-14)17-13(15)19-12(10)21/h2-5H,6H2,1H3,(H4,15,16,17,18,19,21)	PDB KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	7.66E+4	n/a	n/a	n/a	n/a	n/a
Monash University Curated by ChEMBL					Assay Description Binding affinity to Staphylococcus aureus recombinant HPPK by surface plasmon resonance analysis				J Med Chem 57: 9612-26 (2014) Article DOI: 10.1021/jm501417f BindingDB Entry DOI: 10.7270/Q2HH6MP4
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bacterial dihydropteroate synthase (Escherichia coli (strain K12))	BDBM50031522 (CHEMBL3233207) Show SMILES COc1ccc(cc1)C(=O)CSc1nc2nc(N)[nH]c(=O)c2[nH]1 Show InChI InChI=1S/C14H13N5O3S/c1-22-8-4-2-7(3-5-8)9(20)6-23-14-16-10-11(18-14)17-13(15)19-12(10)21/h2-5H,6H2,1H3,(H4,15,16,17,18,19,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	3.90E+3	n/a	n/a	n/a	n/a	n/a
Monash University Curated by ChEMBL					Assay Description Binding affinity to Escherichia coli DHPS by surface plasmon resonance analysis				J Med Chem 57: 9612-26 (2014) Article DOI: 10.1021/jm501417f BindingDB Entry DOI: 10.7270/Q2HH6MP4
					More data for this Ligand-Target Pair				3D Structure (crystal)
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (Escherichia coli (strain K12))	BDBM50031522 (CHEMBL3233207) Show SMILES COc1ccc(cc1)C(=O)CSc1nc2nc(N)[nH]c(=O)c2[nH]1 Show InChI InChI=1S/C14H13N5O3S/c1-22-8-4-2-7(3-5-8)9(20)6-23-14-16-10-11(18-14)17-13(15)19-12(10)21/h2-5H,6H2,1H3,(H4,15,16,17,18,19,21)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	1.45E+4	n/a	n/a	n/a	n/a	n/a
St. Jude Children's Research Hospital Curated by ChEMBL					Assay Description Binding affinity to GST-tagged Escherichia coli HPPK expressed in Escherichia coli by SPR assay based alternative equilibrium affinity method in pres...				Bioorg Med Chem 22: 2157-65 (2014) Article DOI: 10.1016/j.bmc.2014.02.022 BindingDB Entry DOI: 10.7270/Q2ST7SSH
					More data for this Ligand-Target Pair				3D Structure (crystal)
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (Escherichia coli (strain K12))	BDBM50031522 (CHEMBL3233207) Show SMILES COc1ccc(cc1)C(=O)CSc1nc2nc(N)[nH]c(=O)c2[nH]1 Show InChI InChI=1S/C14H13N5O3S/c1-22-8-4-2-7(3-5-8)9(20)6-23-14-16-10-11(18-14)17-13(15)19-12(10)21/h2-5H,6H2,1H3,(H4,15,16,17,18,19,21)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	4.40E+4	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Children's Research Hospital Curated by ChEMBL					Assay Description Inhibition of GST-tagged Escherichia coli HPPK expressed in Escherichia coli using 6-hydroxymethyl-7,8-dihydropterin hydrochloride as substrate after...				Bioorg Med Chem 22: 2157-65 (2014) Article DOI: 10.1016/j.bmc.2014.02.022 BindingDB Entry DOI: 10.7270/Q2ST7SSH
					More data for this Ligand-Target Pair				3D Structure (crystal)
2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (Staphylococcus aureus)	BDBM50031522 (CHEMBL3233207) Show SMILES COc1ccc(cc1)C(=O)CSc1nc2nc(N)[nH]c(=O)c2[nH]1 Show InChI InChI=1S/C14H13N5O3S/c1-22-8-4-2-7(3-5-8)9(20)6-23-14-16-10-11(18-14)17-13(15)19-12(10)21/h2-5H,6H2,1H3,(H4,15,16,17,18,19,21)	PDB KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	1.09E+3	n/a	n/a	n/a	n/a	n/a
Monash University Curated by ChEMBL					Assay Description Binding affinity to Staphylococcus aureus recombinant HPPK by surface plasmon resonance analysis in presence of ATP				J Med Chem 57: 9612-26 (2014) Article DOI: 10.1021/jm501417f BindingDB Entry DOI: 10.7270/Q2HH6MP4
					More data for this Ligand-Target Pair				3D Structure (crystal)