Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with all data for entry = 50005321   

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))	BDBM50035500 ((S)-1-{(S)-2-[4-(4-Chloro-benzenesulfonylaminocarb...) Show SMILES CC(C)[C@H](NC(=O)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCC[C@H]1C(=O)NC(C(C)C)C(=O)C(F)(F)F Show InChI InChI=1S/C30H34ClF3N4O7S/c1-16(2)23(25(39)30(32,33)34)35-28(42)22-6-5-15-38(22)29(43)24(17(3)4)36-26(40)18-7-9-19(10-8-18)27(41)37-46(44,45)21-13-11-20(31)12-14-21/h7-14,16-17,22-24H,5-6,15H2,1-4H3,(H,35,42)(H,36,40)(H,37,41)/t22-,23?,24-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.5	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))	BDBM50035528 (Acetic acid (E)-2-[((S)-1-{(S)-2-[4-(4-chloro-benz...) Show SMILES CC(C)[C@H](NC(=O)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCC[C@H]1C(=O)N\C(C(C)C)=C(\OC(C)=O)C(F)(F)F Show InChI InChI=1S/C32H36ClF3N4O8S/c1-17(2)25(27(32(34,35)36)48-19(5)41)37-30(44)24-7-6-16-40(24)31(45)26(18(3)4)38-28(42)20-8-10-21(11-9-20)29(43)39-49(46,47)23-14-12-22(33)13-15-23/h8-15,17-18,24,26H,6-7,16H2,1-5H3,(H,37,44)(H,38,42)(H,39,43)/b27-25+/t24-,26-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	3	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 the presence of pig liver esterase, 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))	BDBM50035498 ((S)-1-{(S)-3-Methyl-2-[4-(morpholine-4-carbonyl)-b...) Show SMILES CC(C)[C@H](NC(=O)c1ccc(cc1)C(=O)N1CCOCC1)C(=O)N1CCC[C@H]1C(=O)NC(C(C)C)C(=O)C(F)(F)F Show InChI InChI=1S/C28H37F3N4O6/c1-16(2)21(23(36)28(29,30)31)32-25(38)20-6-5-11-35(20)27(40)22(17(3)4)33-24(37)18-7-9-19(10-8-18)26(39)34-12-14-41-15-13-34/h7-10,16-17,20-22H,5-6,11-15H2,1-4H3,(H,32,38)(H,33,37)/t20-,21?,22-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	12	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))	BDBM50035535 (Acetic acid (E)-3-methyl-2-[((S)-1-{(S)-3-methyl-2...) Show SMILES CC(C)[C@H](NC(=O)c1ccc(cc1)C(=O)N1CCOCC1)C(=O)N1CCC[C@H]1C(=O)N\C(C(C)C)=C(\OC(C)=O)C(F)(F)F Show InChI InChI=1S/C30H39F3N4O7/c1-17(2)23(25(30(31,32)33)44-19(5)38)34-27(40)22-7-6-12-37(22)29(42)24(18(3)4)35-26(39)20-8-10-21(11-9-20)28(41)36-13-15-43-16-14-36/h8-11,17-18,22,24H,6-7,12-16H2,1-5H3,(H,34,40)(H,35,39)/b25-23+/t22-,24-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	16	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 the presence of pig liver esterase, 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))	BDBM50035532 (Acetic acid (E)-3-methyl-2-[((S)-1-{(S)-3-methyl-2...) Show SMILES CC(C)[C@H](NC(=O)c1ccc(cc1)C(=O)N1CCOCC1)C(=O)N1CCC[C@H]1C(=O)N\C(C(C)C)=C(\OC(C)=O)C(F)(F)C(F)(F)F Show InChI InChI=1S/C31H39F5N4O7/c1-17(2)23(25(47-19(5)41)30(32,33)31(34,35)36)37-27(43)22-7-6-12-40(22)29(45)24(18(3)4)38-26(42)20-8-10-21(11-9-20)28(44)39-13-15-46-16-14-39/h8-11,17-18,22,24H,6-7,12-16H2,1-5H3,(H,37,43)(H,38,42)/b25-23+/t22-,24-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	25	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 the presence of pig liver esterase, 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))	BDBM50035530 (CHEMBL74651 | Propionic acid (E)-3-methyl-2-[((S)-...) Show SMILES CCC(=O)O\C(=C(\NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(cc1)C(=O)N1CCOCC1)C(C)C)C(C)C)C(F)(F)C(F)(F)F Show InChI InChI=1S/C32H41F5N4O7/c1-6-23(42)48-26(31(33,34)32(35,36)37)24(18(2)3)38-28(44)22-8-7-13-41(22)30(46)25(19(4)5)39-27(43)20-9-11-21(12-10-20)29(45)40-14-16-47-17-15-40/h9-12,18-19,22,25H,6-8,13-17H2,1-5H3,(H,38,44)(H,39,43)/b26-24+/t22-,25-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	25	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 the presence of pig liver esterase, 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))	BDBM50035531 (CHEMBL74332 | Isobutyric acid (E)-3-methyl-2-[((S)...) Show SMILES CC(C)[C@H](NC(=O)c1ccc(cc1)C(=O)N1CCOCC1)C(=O)N1CCC[C@H]1C(=O)N\C(C(C)C)=C(\OC(=O)C(C)C)C(F)(F)C(F)(F)F Show InChI InChI=1S/C33H43F5N4O7/c1-18(2)24(26(49-31(47)20(5)6)32(34,35)33(36,37)38)39-28(44)23-8-7-13-42(23)30(46)25(19(3)4)40-27(43)21-9-11-22(12-10-21)29(45)41-14-16-48-17-15-41/h9-12,18-20,23,25H,7-8,13-17H2,1-6H3,(H,39,44)(H,40,43)/b26-24+/t23-,25-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	25	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 the presence of pig liver esterase, 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))	BDBM50035495 ((S)-1-{(S)-3-Methyl-2-[4-(morpholine-4-carbonyl)-b...) Show SMILES CC(C)[C@H](NC(=O)c1ccc(cc1)C(=O)N1CCOCC1)C(=O)N1CCC[C@H]1C(=O)NC(C(C)C)C(=O)C(F)(F)C(F)(F)F Show InChI InChI=1S/C29H37F5N4O6/c1-16(2)21(23(39)28(30,31)29(32,33)34)35-25(41)20-6-5-11-38(20)27(43)22(17(3)4)36-24(40)18-7-9-19(10-8-18)26(42)37-12-14-44-15-13-37/h7-10,16-17,20-22H,5-6,11-15H2,1-4H3,(H,35,41)(H,36,40)/t20-,21?,22-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	25	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	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))	BDBM50035528 (Acetic acid (E)-2-[((S)-1-{(S)-2-[4-(4-chloro-benz...) Show SMILES CC(C)[C@H](NC(=O)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCC[C@H]1C(=O)N\C(C(C)C)=C(\OC(C)=O)C(F)(F)F Show InChI InChI=1S/C32H36ClF3N4O8S/c1-17(2)25(27(32(34,35)36)48-19(5)41)37-30(44)24-7-6-16-40(24)31(45)26(18(3)4)38-28(42)20-8-10-21(11-9-20)29(43)39-49(46,47)23-14-12-22(33)13-15-23/h8-15,17-18,24,26H,6-7,16H2,1-5H3,(H,37,44)(H,38,42)(H,39,43)/b27-25+/t24-,26-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	320	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))	BDBM50035532 (Acetic acid (E)-3-methyl-2-[((S)-1-{(S)-3-methyl-2...) Show SMILES CC(C)[C@H](NC(=O)c1ccc(cc1)C(=O)N1CCOCC1)C(=O)N1CCC[C@H]1C(=O)N\C(C(C)C)=C(\OC(C)=O)C(F)(F)C(F)(F)F Show InChI InChI=1S/C31H39F5N4O7/c1-17(2)23(25(47-19(5)41)30(32,33)31(34,35)36)37-27(43)22-7-6-12-40(22)29(45)24(18(3)4)38-26(42)20-8-10-21(11-9-20)28(44)39-13-15-46-16-14-39/h8-11,17-18,22,24H,6-7,12-16H2,1-5H3,(H,37,43)(H,38,42)/b25-23+/t22-,24-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>2.00E+3	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))	BDBM50035533 (Acetic acid (E)-3-methyl-2-[((S)-1-{(S)-3-methyl-2...) Show SMILES CC(C)[C@H](NC(=O)N1CCOCC1)C(=O)N1CCC[C@H]1C(=O)N\C(C(C)C)=C(\OC(C)=O)C(F)(F)F Show InChI InChI=1S/C23H35F3N4O6/c1-13(2)17(19(23(24,25)26)36-15(5)31)27-20(32)16-7-6-8-30(16)21(33)18(14(3)4)28-22(34)29-9-11-35-12-10-29/h13-14,16,18H,6-12H2,1-5H3,(H,27,32)(H,28,34)/b19-17+/t16-,18-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	6.30E+3	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))	BDBM50035533 (Acetic acid (E)-3-methyl-2-[((S)-1-{(S)-3-methyl-2...) Show SMILES CC(C)[C@H](NC(=O)N1CCOCC1)C(=O)N1CCC[C@H]1C(=O)N\C(C(C)C)=C(\OC(C)=O)C(F)(F)F Show InChI InChI=1S/C23H35F3N4O6/c1-13(2)17(19(23(24,25)26)36-15(5)31)27-20(32)16-7-6-8-30(16)21(33)18(14(3)4)28-22(34)29-9-11-35-12-10-29/h13-14,16,18H,6-12H2,1-5H3,(H,27,32)(H,28,34)/b19-17+/t16-,18-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	6.30E+3	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))	BDBM50035536 ((S)-1-{(S)-3-Methyl-2-[4-(morpholine-4-carbonyl)-b...) Show SMILES [#6]-[#6](-[#6])-[#6@H](-[#7]-[#6](=O)-c1ccc(cc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#8]-[#6]-[#6]-1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]\[#6](=[#6](\[#6])-[#6])-[#6](=O)C(F)(F)C(F)(F)F Show InChI InChI=1S/C29H35F5N4O6/c1-16(2)21(23(39)28(30,31)29(32,33)34)35-25(41)20-6-5-11-38(20)27(43)22(17(3)4)36-24(40)18-7-9-19(10-8-18)26(42)37-12-14-44-15-13-37/h7-10,17,20,22H,5-6,11-15H2,1-4H3,(H,35,41)(H,36,40)/t20-,22-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	8.00E+3	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))	BDBM50035534 ((S)-1-{(S)-3-Methyl-2-[4-(morpholine-4-carbonyl)-b...) Show SMILES CC(C)[C@H](NC(=O)c1ccc(cc1)C(=O)N1CCOCC1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)C(F)(F)C(F)(F)F Show InChI InChI=1S/C26H31F5N4O6/c1-15(2)20(33-21(37)16-5-7-17(8-6-16)23(39)34-10-12-41-13-11-34)24(40)35-9-3-4-18(35)22(38)32-14-19(36)25(27,28)26(29,30)31/h5-8,15,18,20H,3-4,9-14H2,1-2H3,(H,32,38)(H,33,37)/t18-,20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.50E+5	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))	BDBM50035529 (CHEMBL74545 | {(S)-2-Methyl-1-[(S)-2-(3,3,4,4,4-pe...) Show SMILES CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NC(C)(C)C(=O)C(F)(F)C(F)(F)F Show InChI InChI=1S/C21H32F5N3O5/c1-11(2)13(27-17(33)34-18(3,4)5)15(31)29-10-8-9-12(29)14(30)28-19(6,7)16(32)20(22,23)21(24,25)26/h11-13H,8-10H2,1-7H3,(H,27,33)(H,28,30)/t12-,13-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>5.00E+5	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