Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with all data for entry = 50028915   

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))	BDBM50014735 ((1-{1-Methyl-2-oxo-2-[2-(3,3,3-trifluoro-1-isoprop...) Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)C(F)(F)F Show InChI InChI=1S/C25H33F3N4O6/c1-14(2)19(20(33)25(26,27)28)31-22(35)18-11-8-12-32(18)23(36)16(4)29-21(34)15(3)30-24(37)38-13-17-9-6-5-7-10-17/h5-7,9-10,14-16,18-19H,8,11-13H2,1-4H3,(H,29,34)(H,30,37)(H,31,35)/t15-,16-,18-,19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated In vitro for inhibition of human neutrophil elastase				Bioorg Med Chem Lett 2: 1235-1238 (1992) Article DOI: 10.1016/S0960-894X(00)80220-6 BindingDB Entry DOI: 10.7270/Q2DB81SJ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50014732 (1-{2-[2-(5-Dimethylamino-naphthalene-1-sulfonylami...) Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NS(=O)(=O)c1cccc2c(cccc12)N(C)C)C(=O)C(F)(F)F Show InChI InChI=1S/C29H38F3N5O6S/c1-16(2)24(25(38)29(30,31)32)34-27(40)22-13-9-15-37(22)28(41)18(4)33-26(39)17(3)35-44(42,43)23-14-8-10-19-20(23)11-7-12-21(19)36(5)6/h7-8,10-12,14,16-18,22,24,35H,9,13,15H2,1-6H3,(H,33,39)(H,34,40)/t17-,18-,22-,24-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated In vitro for inhibition of human neutrophil elastase				Bioorg Med Chem Lett 2: 1235-1238 (1992) Article DOI: 10.1016/S0960-894X(00)80220-6 BindingDB Entry DOI: 10.7270/Q2DB81SJ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50014730 (CHEMBL130271 | N-(1-{1-Methyl-2-oxo-2-[2-(3,3,3-tr...) Show SMILES COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)F Show InChI InChI=1S/C22H33F3N4O7/c1-11(2)17(18(32)22(23,24)25)28-20(34)14-7-6-10-29(14)21(35)13(4)27-19(33)12(3)26-15(30)8-9-16(31)36-5/h11-14,17H,6-10H2,1-5H3,(H,26,30)(H,27,33)(H,28,34)/t12-,13-,14-,17-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated In vitro for inhibition of human neutrophil elastase				Bioorg Med Chem Lett 2: 1235-1238 (1992) Article DOI: 10.1016/S0960-894X(00)80220-6 BindingDB Entry DOI: 10.7270/Q2DB81SJ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50280125 ((1-{1-Methyl-2-oxo-2-[2-(3,3,3-trifluoro-1-isoprop...) Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NCC(=O)OC(C)(C)C)C(=O)C(F)(F)F |r| Show InChI InChI=1S/C23H37F3N4O6/c1-12(2)17(18(32)23(24,25)26)29-20(34)15-9-8-10-30(15)21(35)14(4)28-19(33)13(3)27-11-16(31)36-22(5,6)7/h12-15,17,27H,8-11H2,1-7H3,(H,28,33)(H,29,34)/t13-,14-,15-,17-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	44	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated In vitro for inhibition of human neutrophil elastase				Bioorg Med Chem Lett 2: 1235-1238 (1992) Article DOI: 10.1016/S0960-894X(00)80220-6 BindingDB Entry DOI: 10.7270/Q2DB81SJ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50280124 (2-[(1-{2-[2-(3-Methoxycarbonyl-propionylamino)-pro...) Show SMILES COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)OC |r| Show InChI InChI=1S/C22H36N4O8/c1-12(2)18(22(32)34-6)25-20(30)15-8-7-11-26(15)21(31)14(4)24-19(29)13(3)23-16(27)9-10-17(28)33-5/h12-15,18H,7-11H2,1-6H3,(H,23,27)(H,24,29)(H,25,30)/t13-,14-,15-,18-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated In vitro for inhibition of human neutrophil elastase				Bioorg Med Chem Lett 2: 1235-1238 (1992) Article DOI: 10.1016/S0960-894X(00)80220-6 BindingDB Entry DOI: 10.7270/Q2DB81SJ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50280126 (3-({1-[2-(2-tert-Butoxycarbonylamino-propionylamin...) Show SMILES CCOC(=O)C(F)(F)C(NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(C)NC(=O)OC(C)(C)C)C(C)C Show InChI InChI=1S/C24H40F2N4O7/c1-9-36-21(34)24(25,26)17(13(2)3)29-19(32)16-11-10-12-30(16)20(33)15(5)27-18(31)14(4)28-22(35)37-23(6,7)8/h13-17H,9-12H2,1-8H3,(H,27,31)(H,28,35)(H,29,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article	>3.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated In vitro for inhibition of human neutrophil elastase				Bioorg Med Chem Lett 2: 1235-1238 (1992) Article DOI: 10.1016/S0960-894X(00)80220-6 BindingDB Entry DOI: 10.7270/Q2DB81SJ
					More data for this Ligand-Target Pair