BDBM50120436 CHEMBL3617972

SMILES: CC1=C(C#N)[C@H](NC(=O)N1c1cccc(c1)C(F)(F)F)c1ccc(cc1S(C)(=O)=O)C#N

InChI Key: InChIKey=WQASVWJQEKONLG-LJQANCHMSA-N

Data: 1 IC50

PDB links: 1 PDB ID matches 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 = 50120436   

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
Leukocyte elastase (Homo sapiens (Human))	BDBM50120436 (CHEMBL3617972) Show SMILES CC1=C(C#N)[C@H](NC(=O)N1c1cccc(c1)C(F)(F)F)c1ccc(cc1S(C)(=O)=O)C#N |r,c:1| Show InChI InChI=1S/C21H15F3N4O3S/c1-12-17(11-26)19(16-7-6-13(10-25)8-18(16)32(2,30)31)27-20(29)28(12)15-5-3-4-14(9-15)21(22,23)24/h3-9,19H,1-2H3,(H,27,29)/t19-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	n/a	n/a	<0.300	n/a	n/a	n/a	n/a	n/a	n/a
Bayer HealthCare AG Curated by ChEMBL					Assay Description Inhibition of human neutrophil elastase using MeOSuc-AAPV-AMC as substrate after 60 mins by fluorescence assay				Bioorg Med Chem Lett 25: 4370-81 (2015) BindingDB Entry DOI: 10.7270/Q29Z96PX
					More data for this Ligand-Target Pair				3D Structure (crystal)