BDBM21166 1-{[2-(2,4-dichlorophenyl)-4-ethyl-1,3-dioxolan-2-yl]methyl}-1H-1,2,4-triazole::Triazole-based ligand, 17

SMILES: CCC1COC(Cn2cncn2)(O1)c1ccc(Cl)cc1Cl

InChI Key: InChIKey=DWRKFAJEBUWTQM-UHFFFAOYSA-N

Data: 2 IC50

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 = 21166   

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
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM21166 (1-{[2-(2,4-dichlorophenyl)-4-ethyl-1,3-dioxolan-2-...) Show SMILES CCC1COC(Cn2cncn2)(O1)c1ccc(Cl)cc1Cl Show InChI InChI=1S/C14H15Cl2N3O2/c1-2-11-6-20-14(21-11,7-19-9-17-8-18-19)12-4-3-10(15)5-13(12)16/h3-5,8-9,11H,2,6-7H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca					Assay Description The inhibition of recombinant human CYP2C9 was measured as the ability to perform a demethylation of 7-methoxy-4-trifluoromethylcoumarin (MFC). Befor...				J Med Chem 51: 1755-1763 (2008) Article DOI: 10.1021/jm701121y BindingDB Entry DOI: 10.7270/Q20Z71KZ
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM21166 (1-{[2-(2,4-dichlorophenyl)-4-ethyl-1,3-dioxolan-2-...) Show SMILES CCC1COC(Cn2cncn2)(O1)c1ccc(Cl)cc1Cl Show InChI InChI=1S/C14H15Cl2N3O2/c1-2-11-6-20-14(21-11,7-19-9-17-8-18-19)12-4-3-10(15)5-13(12)16/h3-5,8-9,11H,2,6-7H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	210	n/a	n/a	n/a	n/a	7.4	37
AstraZeneca					Assay Description The inhibition of recombinant human CYP3A4 was measured as the ability to perform a debenzylation of 7-benzyloxy-4-trifluoromethylcoumarin (BFC). Bef...				J Med Chem 51: 1755-1763 (2008) Article DOI: 10.1021/jm701121y BindingDB Entry DOI: 10.7270/Q20Z71KZ
					More data for this Ligand-Target Pair