BDBM50539927 CHEMBL4641779

SMILES: Cc1cc(Oc2ccc(CC(=O)N3CCOCC3)cc2)ccc1C#N

InChI Key: InChIKey=QOJWBEUMAJACBY-UHFFFAOYSA-N

Data: 1 Kd

PDB links: 2 PDB IDs match this monomer.

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 1 hit for monomerid = 50539927   

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
Thiol:disulfide interchange protein DsbA (Escherichia coli (strain K12))	BDBM50539927 (CHEMBL4641779) Show SMILES Cc1cc(Oc2ccc(CC(=O)N3CCOCC3)cc2)ccc1C#N Show InChI InChI=1S/C20H20N2O3/c1-15-12-19(7-4-17(15)14-21)25-18-5-2-16(3-6-18)13-20(23)22-8-10-24-11-9-22/h2-7,12H,8-11,13H2,1H3	PDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB PubMed	n/a	n/a	n/a	3.65E+5	n/a	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Binding affinity to uniformly labeled 15N oxidized Escherichia coli DsbA by 1H-15N HSQC NMR spectroscopy				J Med Chem 63: 6863-6875 (2020)
					More data for this Ligand-Target Pair				3D Structure (crystal)