Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Neutrophil elastase' and Ligand = 'BDBM50035491'   

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
Neutrophil elastase (Homo sapiens (Human))	BDBM50035491 (CHEMBL59091 | Morpholine-4-carboxylic acid {(S)-2-...) Show SMILES CC(C)[C@H](NC(=O)N1CCOCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)F Show InChI InChI=1S/C21H33F3N4O5/c1-12(2)15(17(29)21(22,23)24)25-18(30)14-6-5-7-28(14)19(31)16(13(3)4)26-20(32)27-8-10-33-11-9-27/h12-16H,5-11H2,1-4H3,(H,25,30)(H,26,32)/t14-,15-,16-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	190	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Marion Merrell Dow Research Institute Curated by ChEMBL					Assay Description Binding affinity of the compound for purified Human neutrophil elastase was determined in vitro.				J Med Chem 38: 223-33 (1995) BindingDB Entry DOI: 10.7270/Q2CC0ZPC
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50035491 (CHEMBL59091 | Morpholine-4-carboxylic acid {(S)-2-...) Show SMILES CC(C)[C@H](NC(=O)N1CCOCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)F Show InChI InChI=1S/C21H33F3N4O5/c1-12(2)15(17(29)21(22,23)24)25-18(30)14-6-5-7-28(14)19(31)16(13(3)4)26-20(32)27-8-10-33-11-9-27/h12-16H,5-11H2,1-4H3,(H,25,30)(H,26,32)/t14-,15-,16-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	195	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
ZENECA Pharmaceuticals Curated by ChEMBL					Assay Description Inhibitory activity against Human Neutrophil Elastase using acute lung injury model (ALIM) assay				J Med Chem 40: 1876-85 (1997) Article DOI: 10.1021/jm960819g BindingDB Entry DOI: 10.7270/Q2X92BZJ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50035491 (CHEMBL59091 | Morpholine-4-carboxylic acid {(S)-2-...) Show SMILES CC(C)[C@H](NC(=O)N1CCOCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)F Show InChI InChI=1S/C21H33F3N4O5/c1-12(2)15(17(29)21(22,23)24)25-18(30)14-6-5-7-28(14)19(31)16(13(3)4)26-20(32)27-8-10-33-11-9-27/h12-16H,5-11H2,1-4H3,(H,25,30)(H,26,32)/t14-,15-,16-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	195	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Marion Merrell Dow Research Institute Curated by ChEMBL					Assay Description In vitro inhibition of human neutrophil elastase				J Med Chem 37: 4538-53 (1995) BindingDB Entry DOI: 10.7270/Q28P615X
					More data for this Ligand-Target Pair