Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50005396   

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))	BDBM50036480 (2,6-Dichloro-3-(2-morpholin-4-yl-ethoxy)-benzoic a...) Show SMILES CC(C)c1cccc2c1C(=O)N(COC(=O)c1c(Cl)ccc(OCCN3CCOCC3)c1Cl)S2(=O)=O Show InChI InChI=1S/C24H26Cl2N2O7S/c1-15(2)16-4-3-5-19-20(16)23(29)28(36(19,31)32)14-35-24(30)21-17(25)6-7-18(22(21)26)34-13-10-27-8-11-33-12-9-27/h3-7,15H,8-14H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.00800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sterling Winthrop Inc. Curated by ChEMBL					Assay Description Potency of inhibition against human leukocyte elastase (HLE) expressed as an apparent binding constant				J Med Chem 38: 739-44 (1995) BindingDB Entry DOI: 10.7270/Q2W66JTD
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50036476 (2,6-Dichloro-3-(4-methyl-piperazine-1-sulfonyl)-be...) Show SMILES COc1cc2c(C(=O)N(COC(=O)c3c(Cl)ccc(c3Cl)S(=O)(=O)N3CCN(C)CC3)S2(=O)=O)c(c1)C(C)C Show InChI InChI=1S/C24H27Cl2N3O8S2/c1-14(2)16-11-15(36-4)12-19-20(16)23(30)29(39(19,34)35)13-37-24(31)21-17(25)5-6-18(22(21)26)38(32,33)28-9-7-27(3)8-10-28/h5-6,11-12,14H,7-10,13H2,1-4H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sterling Winthrop Inc. Curated by ChEMBL					Assay Description Potency of inhibition against human leukocyte elastase (HLE) expressed as an apparent binding constant				J Med Chem 38: 739-44 (1995) BindingDB Entry DOI: 10.7270/Q2W66JTD
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50036478 (3-Carboxymethoxy-2,6-dichloro-benzoic acid 4-isopr...) Show SMILES COc1cc2c(C(=O)N(COC(=O)c3c(Cl)ccc(OCC(O)=O)c3Cl)S2(=O)=O)c(c1)C(C)C Show InChI InChI=1S/C21H19Cl2NO9S/c1-10(2)12-6-11(31-3)7-15-17(12)20(27)24(34(15,29)30)9-33-21(28)18-13(22)4-5-14(19(18)23)32-8-16(25)26/h4-7,10H,8-9H2,1-3H3,(H,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sterling Winthrop Inc. Curated by ChEMBL					Assay Description Potency of inhibition against human leukocyte elastase (HLE) expressed as an apparent binding constant				J Med Chem 38: 739-44 (1995) BindingDB Entry DOI: 10.7270/Q2W66JTD
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50036477 (2,6-Dichloro-3-(2-morpholin-4-yl-ethoxy)-benzoic a...) Show SMILES COc1cc2c(C(=O)N(COC(=O)c3c(Cl)ccc(OCCN4CCOCC4)c3Cl)S2(=O)=O)c(c1)C(C)C Show InChI InChI=1S/C25H28Cl2N2O8S/c1-15(2)17-12-16(34-3)13-20-21(17)24(30)29(38(20,32)33)14-37-25(31)22-18(26)4-5-19(23(22)27)36-11-8-28-6-9-35-10-7-28/h4-5,12-13,15H,6-11,14H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0130	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sterling Winthrop Inc. Curated by ChEMBL					Assay Description Potency of inhibition against human leukocyte elastase (HLE) expressed as an apparent binding constant				J Med Chem 38: 739-44 (1995) BindingDB Entry DOI: 10.7270/Q2W66JTD
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50036481 (2,6-Dichloro-3-[(2-dimethylamino-ethyl)-methyl-sul...) Show SMILES COc1cc2c(C(=O)N(COC(=O)c3c(Cl)ccc(c3Cl)S(=O)(=O)N(C)CCN(C)C)S2(=O)=O)c(c1)C(C)C Show InChI InChI=1S/C24H29Cl2N3O8S2/c1-14(2)16-11-15(36-6)12-19-20(16)23(30)29(39(19,34)35)13-37-24(31)21-17(25)7-8-18(22(21)26)38(32,33)28(5)10-9-27(3)4/h7-8,11-12,14H,9-10,13H2,1-6H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0130	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sterling Winthrop Inc. Curated by ChEMBL					Assay Description Potency of inhibition against human leukocyte elastase (HLE) expressed as an apparent binding constant				J Med Chem 38: 739-44 (1995) BindingDB Entry DOI: 10.7270/Q2W66JTD
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50036475 (2,6-Dichloro-3-(2-pyrrolidin-1-yl-ethoxy)-benzoic ...) Show SMILES COc1cc2c(C(=O)N(COC(=O)c3c(Cl)ccc(OCCN4CCCC4)c3Cl)S2(=O)=O)c(c1)C(C)C Show InChI InChI=1S/C25H28Cl2N2O7S/c1-15(2)17-12-16(34-3)13-20-21(17)24(30)29(37(20,32)33)14-36-25(31)22-18(26)6-7-19(23(22)27)35-11-10-28-8-4-5-9-28/h6-7,12-13,15H,4-5,8-11,14H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sterling Winthrop Inc. Curated by ChEMBL					Assay Description Potency of inhibition against human leukocyte elastase (HLE) expressed as an apparent binding constant				J Med Chem 38: 739-44 (1995) BindingDB Entry DOI: 10.7270/Q2W66JTD
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50036482 (2,6-Dichloro-3-(4-methyl-piperazine-1-sulfonyl)-be...) Show SMILES CC(C)c1cc(O)cc2c1C(=O)N(COC(=O)c1c(Cl)ccc(c1Cl)S(=O)(=O)N1CCN(C)CC1)S2(=O)=O Show InChI InChI=1S/C23H25Cl2N3O8S2/c1-13(2)15-10-14(29)11-18-19(15)22(30)28(38(18,34)35)12-36-23(31)20-16(24)4-5-17(21(20)25)37(32,33)27-8-6-26(3)7-9-27/h4-5,10-11,13,29H,6-9,12H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sterling Winthrop Inc. Curated by ChEMBL					Assay Description Potency of inhibition against human leukocyte elastase (HLE) expressed as an apparent binding constant				J Med Chem 38: 739-44 (1995) BindingDB Entry DOI: 10.7270/Q2W66JTD
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50036479 (1,1-Dioxo-2-(1-phenyl-1H-tetrazol-5-ylsulfanylmeth...) Show SMILES O=C1N(CSc2nnnn2-c2ccccc2)S(=O)(=O)c2ccccc12 Show InChI InChI=1S/C15H11N5O3S2/c21-14-12-8-4-5-9-13(12)25(22,23)19(14)10-24-15-16-17-18-20(15)11-6-2-1-3-7-11/h1-9H,10H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	15	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sterling Winthrop Inc. Curated by ChEMBL					Assay Description Potency of inhibition against human leukocyte elastase (HLE) expressed as an apparent binding constant				J Med Chem 38: 739-44 (1995) BindingDB Entry DOI: 10.7270/Q2W66JTD
					More data for this Ligand-Target Pair