Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 350.4 BDBM50111587

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
Beta-lactamase (Escherichia coli)	BDBM50111587 (3-(3,5-Di-tert-butyl-4-hydroxy-benzylidene)-1,3-di...) Show SMILES CC(C)(C)c1cc(\C=C2\C(=O)Nc3ncccc23)cc(c1O)C(C)(C)C Show InChI InChI=1S/C22H26N2O2/c1-21(2,3)16-11-13(12-17(18(16)25)22(4,5)6)10-15-14-8-7-9-23-19(14)24-20(15)26/h7-12,25H,1-6H3,(H,23,24,26)/b15-10+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	PubMed	n/a	n/a	4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Northwestern University Curated by ChEMBL					Assay Description Inhibitory activity against beta-lactamase				J Med Chem 45: 1712-22 (2002) BindingDB Entry DOI: 10.7270/Q20C4WHD
					More data for this Ligand-Target Pair
Chymotrypsin-C (Homo sapiens (Human))	BDBM50111587 (3-(3,5-Di-tert-butyl-4-hydroxy-benzylidene)-1,3-di...) Show SMILES CC(C)(C)c1cc(\C=C2\C(=O)Nc3ncccc23)cc(c1O)C(C)(C)C Show InChI InChI=1S/C22H26N2O2/c1-21(2,3)16-11-13(12-17(18(16)25)22(4,5)6)10-15-14-8-7-9-23-19(14)24-20(15)26/h7-12,25H,1-6H3,(H,23,24,26)/b15-10+	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Northwestern University Curated by ChEMBL					Assay Description Inhibitory activity against chymotrypsinogen				J Med Chem 45: 1712-22 (2002) BindingDB Entry DOI: 10.7270/Q20C4WHD
					More data for this Ligand-Target Pair