Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cytochrome P450 2A13' and Ligand = 'BDBM50240850'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Cytochrome P450 2A13 (Homo sapiens (Human))	BDBM50240850 ((2-Isothiocyanato-ethyl)-benzene | CHEMBL151649 | ...) Show SMILES S=C=NCCc1ccccc1 Show InChI InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents	Article PubMed	3.80E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Mixed inhibition of CYP2A13 (unknown origin)				Drug Metab Dispos 40: 1797-802 (2012) Article DOI: 10.1124/dmd.112.045161 BindingDB Entry DOI: 10.7270/Q2BK1F3P
					More data for this Ligand-Target Pair
Cytochrome P450 2A13 (Homo sapiens (Human))	BDBM50240850 ((2-Isothiocyanato-ethyl)-benzene | CHEMBL151649 | ...) Show SMILES S=C=NCCc1ccccc1 Show InChI InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	n/a	430	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Binding affinity to CYP2A13 (unknown origin) assessed as type 1 interaction as increase in absorbance 379 to 387 nm and decrease in 414 to 420 nm				Drug Metab Dispos 40: 1797-802 (2012) Article DOI: 10.1124/dmd.112.045161 BindingDB Entry DOI: 10.7270/Q2BK1F3P
					More data for this Ligand-Target Pair