Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 310.4 BDBM50089563

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   

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
Chitin synthase 1 (Candida albicans)	BDBM50089563 (5-[((E)-6,6-Dimethyl-hept-2-en-4-ynyl)-ethyl-amino...) Show SMILES CCN(C\C=C\C#CC(C)(C)C)c1cccc2NC(=O)CCc12 Show InChI InChI=1S/C20H26N2O/c1-5-22(15-8-6-7-14-20(2,3)4)18-11-9-10-17-16(18)12-13-19(23)21-17/h6,8-11H,5,12-13,15H2,1-4H3,(H,21,23)/b8-6+	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.900	n/a	n/a	n/a	n/a	n/a	n/a
Nippon Roche Research Center Curated by ChEMBL					Assay Description Inhibitory of Candida albicans chitin synthase 1				Bioorg Med Chem Lett 10: 1459-62 (2000) BindingDB Entry DOI: 10.7270/Q2R210MK
					More data for this Ligand-Target Pair
Chitin synthase 3 (Candida albicans)	BDBM50089563 (5-[((E)-6,6-Dimethyl-hept-2-en-4-ynyl)-ethyl-amino...) Show SMILES CCN(C\C=C\C#CC(C)(C)C)c1cccc2NC(=O)CCc12 Show InChI InChI=1S/C20H26N2O/c1-5-22(15-8-6-7-14-20(2,3)4)18-11-9-10-17-16(18)12-13-19(23)21-17/h6,8-11H,5,12-13,15H2,1-4H3,(H,21,23)/b8-6+	MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	2.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Candida albicans chitin synthase				Citation and Details Article DOI: 10.1007/s00044-012-0177-9 BindingDB Entry DOI: 10.7270/Q21N8422
					More data for this Ligand-Target Pair