Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 321.7 BDBM50515745

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
Cytochrome c oxidase subunit 2 (Homo sapiens (Human))	BDBM50515745 (CHEMBL4474644) Show SMILES CC(C)(C)OC(=O)N(C1=CC(=O)CCC1)c1ccc(Cl)cc1 |t:8| Show InChI InChI=1S/C17H20ClNO3/c1-17(2,3)22-16(21)19(13-9-7-12(18)8-10-13)14-5-4-6-15(20)11-14/h7-11H,4-6H2,1-3H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	915	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Pharmaceutical Education and Research (NIPER) Curated by ChEMBL					Assay Description Inhibition of recombinant human COX2 assessed as reduction in PGF2alpha incubated for 2 mins using arachidonic acid as substrate by ELISA				Eur J Med Chem 182: (2019) Article DOI: 10.1016/j.ejmech.2019.111601 BindingDB Entry DOI: 10.7270/Q20V8H5Q
					More data for this Ligand-Target Pair
Cytochrome c oxidase subunit 1 (Ovis aries)	BDBM50515745 (CHEMBL4474644) Show SMILES CC(C)(C)OC(=O)N(C1=CC(=O)CCC1)c1ccc(Cl)cc1 |t:8| Show InChI InChI=1S/C17H20ClNO3/c1-17(2,3)22-16(21)19(13-9-7-12(18)8-10-13)14-5-4-6-15(20)11-14/h7-11H,4-6H2,1-3H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.78E+4	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Pharmaceutical Education and Research (NIPER) Curated by ChEMBL					Assay Description Inhibition of ovine COX1 assessed as reduction in PGF2alpha incubated for 2 mins using arachidonic acid as substrate by ELISA				Eur J Med Chem 182: (2019) Article DOI: 10.1016/j.ejmech.2019.111601 BindingDB Entry DOI: 10.7270/Q20V8H5Q
					More data for this Ligand-Target Pair