Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Neutrophil elastase' and Ligand = 'BDBM50120438'   

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))	BDBM50120438 (CHEMBL3617974 | US9290459, 23 | US9670166, 23) Show SMILES CS(=O)(=O)c1cc(ccc1[C@H]1N(CC#N)C(=O)N(C2=C1C(=O)CC2)c1cccc(c1)C(F)(F)F)C#N |r,c:19| Show InChI InChI=1S/C24H17F3N4O4S/c1-36(34,35)20-11-14(13-29)5-6-17(20)22-21-18(7-8-19(21)32)31(23(33)30(22)10-9-28)16-4-2-3-15(12-16)24(25,26)27/h2-6,11-12,22H,7-8,10H2,1H3/t22-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<1	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 MeO-Succ-Ala-Ala-Pro-Val-AMC as substrate after 30 mins by fluorescence assay				Bioorg Med Chem Lett 25: 4370-81 (2015) Article DOI: 10.1016/j.bmcl.2015.08.049 BindingDB Entry DOI: 10.7270/Q29Z96PX
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50120438 (CHEMBL3617974 | US9290459, 23 | US9670166, 23) Show SMILES CS(=O)(=O)c1cc(ccc1[C@H]1N(CC#N)C(=O)N(C2=C1C(=O)CC2)c1cccc(c1)C(F)(F)F)C#N |r,c:19| Show InChI InChI=1S/C24H17F3N4O4S/c1-36(34,35)20-11-14(13-29)5-6-17(20)22-21-18(7-8-19(21)32)31(23(33)30(22)10-9-28)16-4-2-3-15(12-16)24(25,26)27/h2-6,11-12,22H,7-8,10H2,1H3/t22-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
Bayer HealthCare AG Curated by ChEMBL					Assay Description Inhibition of neutrophil elastase in human plasma using MeOSuc-Ala-Ala-Pro-Val-AMC as substrate by fluorescence assay				Bioorg Med Chem Lett 25: 4370-81 (2015) Article DOI: 10.1016/j.bmcl.2015.08.049 BindingDB Entry DOI: 10.7270/Q29Z96PX
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50120438 (CHEMBL3617974 | US9290459, 23 | US9670166, 23) Show SMILES CS(=O)(=O)c1cc(ccc1[C@H]1N(CC#N)C(=O)N(C2=C1C(=O)CC2)c1cccc(c1)C(F)(F)F)C#N |r,c:19| Show InChI InChI=1S/C24H17F3N4O4S/c1-36(34,35)20-11-14(13-29)5-6-17(20)22-21-18(7-8-19(21)32)31(23(33)30(22)10-9-28)16-4-2-3-15(12-16)24(25,26)27/h2-6,11-12,22H,7-8,10H2,1H3/t22-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	3.40	n/a	n/a	n/a	n/a	7.5	25
Boehringer Ingelheim International GmbH US Patent					Assay Description Materials: Human neutrophil elastase was purchased from Calbiochem (Cat. No.: 324681) and the elastase substrate MeOSuc-Ala-Ala-Pro-Val-AMC from Bach...				US Patent US9670166 (2017) BindingDB Entry DOI: 10.7270/Q25Q4T8F
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50120438 (CHEMBL3617974 | US9290459, 23 | US9670166, 23) Show SMILES CS(=O)(=O)c1cc(ccc1[C@H]1N(CC#N)C(=O)N(C2=C1C(=O)CC2)c1cccc(c1)C(F)(F)F)C#N |r,c:19| Show InChI InChI=1S/C24H17F3N4O4S/c1-36(34,35)20-11-14(13-29)5-6-17(20)22-21-18(7-8-19(21)32)31(23(33)30(22)10-9-28)16-4-2-3-15(12-16)24(25,26)27/h2-6,11-12,22H,7-8,10H2,1H3/t22-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	3.40	n/a	n/a	n/a	n/a	7.5	25
Boehringer Ingelheim International GmbH US Patent					Assay Description Materials: Human neutrophil elastase was purchased from Calbiochem (Cat. No.: 324681) and the elastase substrate MeOSuc-Ala-Ala-Pro-Val-AMC from Bach...				US Patent US9290459 (2016) BindingDB Entry DOI: 10.7270/Q2KS6QD5
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50120438 (CHEMBL3617974 | US9290459, 23 | US9670166, 23) Show SMILES CS(=O)(=O)c1cc(ccc1[C@H]1N(CC#N)C(=O)N(C2=C1C(=O)CC2)c1cccc(c1)C(F)(F)F)C#N |r,c:19| Show InChI InChI=1S/C24H17F3N4O4S/c1-36(34,35)20-11-14(13-29)5-6-17(20)22-21-18(7-8-19(21)32)31(23(33)30(22)10-9-28)16-4-2-3-15(12-16)24(25,26)27/h2-6,11-12,22H,7-8,10H2,1H3/t22-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	n/a	n/a	<1	n/a	n/a	7.5	n/a
Boehringer Ingelheim International GmbH US Patent					Assay Description Various concentrations of the neutrophil elastase inhibitor are incubated with plasma. Subsequently, the enzyme activity is measured using the fluoro...				US Patent US9290459 (2016) BindingDB Entry DOI: 10.7270/Q2KS6QD5
					More data for this Ligand-Target Pair