Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Neutrophil elastase' and Ligand = 'BDBM232300'   

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))	BDBM232300 (US9346794, 4 | US9346794, 4A | US9346794, 4B) Show SMILES CCn1cc(C(=O)NCc2ccc(cc2)S(C)(=O)=NC#N)c(=O)c(c1C)-c1cccc(c1)C(F)(F)F Show InChI InChI=1S/C25H23F3N4O3S/c1-4-32-14-21(23(33)22(16(32)2)18-6-5-7-19(12-18)25(26,27)28)24(34)30-13-17-8-10-20(11-9-17)36(3,35)31-15-29/h5-12,14H,4,13H2,1-3H3,(H,30,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.60	n/a	n/a	n/a	n/a	7.5	25
Boehringer Ingelheim International GmbH US Patent					Assay Description The following buffers were used: Compound buffer: 100 mM Tris, 500 mM NaCl, adjusted to pH 7.5; Assay buffer: 100 mM Tris, 500 mM NaCl, adjusted to p...				US Patent US9346794 (2016) BindingDB Entry DOI: 10.7270/Q2X63KSJ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM232300 (US9346794, 4 | US9346794, 4A | US9346794, 4B) Show SMILES CCn1cc(C(=O)NCc2ccc(cc2)S(C)(=O)=NC#N)c(=O)c(c1C)-c1cccc(c1)C(F)(F)F Show InChI InChI=1S/C25H23F3N4O3S/c1-4-32-14-21(23(33)22(16(32)2)18-6-5-7-19(12-18)25(26,27)28)24(34)30-13-17-8-10-20(11-9-17)36(3,35)31-15-29/h5-12,14H,4,13H2,1-3H3,(H,30,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3	n/a	n/a	n/a	n/a	7.5	25
Boehringer Ingelheim International GmbH US Patent					Assay Description The following buffers were used: Compound buffer: 100 mM Tris, 500 mM NaCl, adjusted to pH 7.5; Assay buffer: 100 mM Tris, 500 mM NaCl, adjusted to p...				US Patent US9346794 (2016) BindingDB Entry DOI: 10.7270/Q2X63KSJ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM232300 (US9346794, 4 | US9346794, 4A | US9346794, 4B) Show SMILES CCn1cc(C(=O)NCc2ccc(cc2)S(C)(=O)=NC#N)c(=O)c(c1C)-c1cccc(c1)C(F)(F)F Show InChI InChI=1S/C25H23F3N4O3S/c1-4-32-14-21(23(33)22(16(32)2)18-6-5-7-19(12-18)25(26,27)28)24(34)30-13-17-8-10-20(11-9-17)36(3,35)31-15-29/h5-12,14H,4,13H2,1-3H3,(H,30,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4.10	n/a	n/a	n/a	n/a	7.5	25
Boehringer Ingelheim International GmbH US Patent					Assay Description The following buffers were used: Compound buffer: 100 mM Tris, 500 mM NaCl, adjusted to pH 7.5; Assay buffer: 100 mM Tris, 500 mM NaCl, adjusted to p...				US Patent US9346794 (2016) BindingDB Entry DOI: 10.7270/Q2X63KSJ
					More data for this Ligand-Target Pair