BDBM22112 7-({3-[(methylsulfanyl)methyl]azetidin-1-yl}methyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine::Azetidine based compound, 44

SMILES: CSCC1CN(Cc2c[nH]c3c(N)ncnc23)C1

InChI Key: InChIKey=YTSGCQRBVYKQCC-UHFFFAOYSA-N

Data: 3 KI

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 3 hits for monomerid = 22112   

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
Methylthioadenosine Nucleosidase(MTAN) (Escherichia coli (strain K12))	BDBM22112 (7-({3-[(methylsulfanyl)methyl]azetidin-1-yl}methyl...) Show SMILES CSCC1CN(Cc2c[nH]c3c(N)ncnc23)C1 Show InChI InChI=1S/C12H17N5S/c1-18-6-8-3-17(4-8)5-9-2-14-11-10(9)15-7-16-12(11)13/h2,7-8,14H,3-6H2,1H3,(H2,13,15,16)	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	0.450	-12.6	n/a	n/a	n/a	n/a	n/a	7.0	22
Industrial Research Limited					Assay Description Enzyme activity was monitored by absorbance change in the xanthine oxidase coupled assay, which measures the formation of 2,8-dihydroxyadenine at 293...				J Med Chem 51: 948-56 (2008) Article DOI: 10.1021/jm701265n BindingDB Entry DOI: 10.7270/Q2QC01T3
					More data for this Ligand-Target Pair				3D Structure (docked)
Methylthioadenosine Phosphorylase (MTAP) (Homo sapiens (Human))	BDBM22112 (7-({3-[(methylsulfanyl)methyl]azetidin-1-yl}methyl...) Show SMILES CSCC1CN(Cc2c[nH]c3c(N)ncnc23)C1 Show InChI InChI=1S/C12H17N5S/c1-18-6-8-3-17(4-8)5-9-2-14-11-10(9)15-7-16-12(11)13/h2,7-8,14H,3-6H2,1H3,(H2,13,15,16)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	2	-11.7	n/a	n/a	n/a	n/a	n/a	7.0	22
Industrial Research Limited					Assay Description Enzyme activity was monitored by absorbance change in the xanthine oxidase coupled assay, which measures the formation of 2,8-dihydroxyadenine at 293...				J Med Chem 51: 948-56 (2008) Article DOI: 10.1021/jm701265n BindingDB Entry DOI: 10.7270/Q2QC01T3
					More data for this Ligand-Target Pair
Methylthioadenosine Nucleosidase(MTAN) (Streptococcus pneumoniae)	BDBM22112 (7-({3-[(methylsulfanyl)methyl]azetidin-1-yl}methyl...) Show SMILES CSCC1CN(Cc2c[nH]c3c(N)ncnc23)C1 Show InChI InChI=1S/C12H17N5S/c1-18-6-8-3-17(4-8)5-9-2-14-11-10(9)15-7-16-12(11)13/h2,7-8,14H,3-6H2,1H3,(H2,13,15,16)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	84	-9.55	n/a	n/a	n/a	n/a	n/a	7.0	22
Industrial Research Limited					Assay Description Enzyme activity was monitored by absorbance change in the xanthine oxidase coupled assay, which measures the formation of 2,8-dihydroxyadenine at 293...				J Med Chem 51: 948-56 (2008) Article DOI: 10.1021/jm701265n BindingDB Entry DOI: 10.7270/Q2QC01T3
					More data for this Ligand-Target Pair