Compile Data Set for Download or QSAR

Found 18 hits Enz. Inhib. hit(s) with all data for entry = 50036263   

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))	BDBM50039635 (2,6-Dichloro-3-(4-methyl-piperazine-1-sulfonyl)-be...) Show SMILES CC(C)c1cccc2c1C(=O)C(COC(=O)c1c(Cl)ccc(c1Cl)S(=O)(=O)N1CCN(C)CC1)S2(=O)=O Show InChI InChI=1S/C24H26Cl2N2O7S2/c1-14(2)15-5-4-6-17-20(15)23(29)19(36(17,31)32)13-35-24(30)21-16(25)7-8-18(22(21)26)37(33,34)28-11-9-27(3)10-12-28/h4-8,14,19H,9-13H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.00700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sterling Winthrop Pharmaceutical Research Division Curated by ChEMBL					Assay Description In vitro inhibition constant of human leukocyte elastase.				J Med Chem 37: 2623-6 (1994) BindingDB Entry DOI: 10.7270/Q2ST7QGN
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50039646 (2,6-Dichloro-3-(2-morpholin-4-yl-ethoxy)-benzoic a...) Show SMILES CC(C)c1cccc2c1C(=O)C(COC(=O)c1c(Cl)ccc(OCCN3CCOCC3)c1Cl)S2(=O)=O Show InChI InChI=1S/C25H27Cl2NO7S/c1-15(2)16-4-3-5-19-21(16)24(29)20(36(19,31)32)14-35-25(30)22-17(26)6-7-18(23(22)27)34-13-10-28-8-11-33-12-9-28/h3-7,15,20H,8-14H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	0.00800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sterling Winthrop Pharmaceutical Research Division Curated by ChEMBL					Assay Description In vitro inhibition constant of human leukocyte elastase.				J Med Chem 37: 2623-6 (1994) BindingDB Entry DOI: 10.7270/Q2ST7QGN
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50039637 (2,6-Dichloro-3-[(2-dimethylamino-ethyl)-methyl-sul...) Show SMILES CC(C)c1cccc2c1C(=O)C(COC(=O)c1c(Cl)ccc(c1Cl)S(=O)(=O)N(C)CCN(C)C)S2(=O)=O Show InChI InChI=1S/C24H28Cl2N2O7S2/c1-14(2)15-7-6-8-17-20(15)23(29)19(36(17,31)32)13-35-24(30)21-16(25)9-10-18(22(21)26)37(33,34)28(5)12-11-27(3)4/h6-10,14,19H,11-13H2,1-5H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sterling Winthrop Pharmaceutical Research Division Curated by ChEMBL					Assay Description In vitro inhibition constant of human leukocyte elastase.				J Med Chem 37: 2623-6 (1994) BindingDB Entry DOI: 10.7270/Q2ST7QGN
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50039631 (2,6-Dichloro-benzoic acid 4-isopropyl-1,1,3-trioxo...) Show SMILES CC(C)c1cccc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O Show InChI InChI=1S/C18H15Cl2NO5S/c1-10(2)11-5-3-8-14-15(11)17(22)21(27(14,24)25)9-26-18(23)16-12(19)6-4-7-13(16)20/h3-8,10H,9H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sterling Winthrop Pharmaceutical Research Division Curated by ChEMBL					Assay Description In vitro inhibition constant of human leukocyte elastase.				J Med Chem 37: 2623-6 (1994) BindingDB Entry DOI: 10.7270/Q2ST7QGN
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50039641 (2,6-Dichloro-benzoic acid 4-sec-butyl-1,1,3-trioxo...) Show SMILES CCC(C)c1cccc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O Show InChI InChI=1S/C19H17Cl2NO5S/c1-3-11(2)12-6-4-9-15-16(12)18(23)22(28(15,25)26)10-27-19(24)17-13(20)7-5-8-14(17)21/h4-9,11H,3,10H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sterling Winthrop Pharmaceutical Research Division Curated by ChEMBL					Assay Description In vitro inhibition constant of human leukocyte elastase.				J Med Chem 37: 2623-6 (1994) BindingDB Entry DOI: 10.7270/Q2ST7QGN
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50039642 (2,6-Dichloro-benzoic acid 4-ethyl-1,1,3-trioxo-1,3...) Show SMILES CCc1cccc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O Show InChI InChI=1S/C17H13Cl2NO5S/c1-2-10-5-3-8-13-14(10)16(21)20(26(13,23)24)9-25-17(22)15-11(18)6-4-7-12(15)19/h3-8H,2,9H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.170	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sterling Winthrop Pharmaceutical Research Division Curated by ChEMBL					Assay Description In vitro inhibition constant of human leukocyte elastase.				J Med Chem 37: 2623-6 (1994) BindingDB Entry DOI: 10.7270/Q2ST7QGN
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50039634 (2,6-Dichloro-benzoic acid 1,1,3-trioxo-4-phenyl-1,...) Show SMILES Clc1cccc(Cl)c1C(=O)OCN1C(=O)c2c(cccc2-c2ccccc2)S1(=O)=O Show InChI InChI=1S/C21H13Cl2NO5S/c22-15-9-5-10-16(23)19(15)21(26)29-12-24-20(25)18-14(13-6-2-1-3-7-13)8-4-11-17(18)30(24,27)28/h1-11H,12H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sterling Winthrop Pharmaceutical Research Division Curated by ChEMBL					Assay Description In vitro inhibition constant of human leukocyte elastase.				J Med Chem 37: 2623-6 (1994) BindingDB Entry DOI: 10.7270/Q2ST7QGN
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50039644 (2,6-Dichloro-benzoic acid 4-methyl-1,1,3-trioxo-1,...) Show SMILES Cc1cccc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O Show InChI InChI=1S/C16H11Cl2NO5S/c1-9-4-2-7-12-13(9)15(20)19(25(12,22)23)8-24-16(21)14-10(17)5-3-6-11(14)18/h2-7H,8H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sterling Winthrop Pharmaceutical Research Division Curated by ChEMBL					Assay Description In vitro inhibition constant of human leukocyte elastase.				J Med Chem 37: 2623-6 (1994) BindingDB Entry DOI: 10.7270/Q2ST7QGN
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50039636 (2,6-Dichloro-benzoic acid 1,1,3-trioxo-1,3-dihydro...) Show SMILES Clc1cccc(Cl)c1C(=O)OCN1C(=O)c2ccccc2S1(=O)=O Show InChI InChI=1S/C15H9Cl2NO5S/c16-10-5-3-6-11(17)13(10)15(20)23-8-18-14(19)9-4-1-2-7-12(9)24(18,21)22/h1-7H,8H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sterling Winthrop Pharmaceutical Research Division Curated by ChEMBL					Assay Description In vitro inhibition constant of human leukocyte elastase.				J Med Chem 37: 2623-6 (1994) BindingDB Entry DOI: 10.7270/Q2ST7QGN
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50039640 (2,6-Dimethyl-benzoic acid 1,1,3-trioxo-1,3-dihydro...) Show SMILES Cc1cccc(C)c1C(=O)OCN1C(=O)c2ccccc2S1(=O)=O Show InChI InChI=1S/C17H15NO5S/c1-11-6-5-7-12(2)15(11)17(20)23-10-18-16(19)13-8-3-4-9-14(13)24(18,21)22/h3-9H,10H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sterling Winthrop Pharmaceutical Research Division Curated by ChEMBL					Assay Description In vitro inhibition constant of human leukocyte elastase.				J Med Chem 37: 2623-6 (1994) BindingDB Entry DOI: 10.7270/Q2ST7QGN
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50039638 (2,6-Dimethoxy-benzoic acid 1,1,3-trioxo-1,3-dihydr...) Show SMILES COc1cccc(OC)c1C(=O)OCN1C(=O)c2ccccc2S1(=O)=O Show InChI InChI=1S/C17H15NO7S/c1-23-12-7-5-8-13(24-2)15(12)17(20)25-10-18-16(19)11-6-3-4-9-14(11)26(18,21)22/h3-9H,10H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sterling Winthrop Pharmaceutical Research Division Curated by ChEMBL					Assay Description In vitro inhibition constant of human leukocyte elastase.				J Med Chem 37: 2623-6 (1994) BindingDB Entry DOI: 10.7270/Q2ST7QGN
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50039639 (2,6-Difluoro-benzoic acid 1,1,3-trioxo-1,3-dihydro...) Show SMILES Fc1cccc(F)c1C(=O)OCN1C(=O)c2ccccc2S1(=O)=O Show InChI InChI=1S/C15H9F2NO5S/c16-10-5-3-6-11(17)13(10)15(20)23-8-18-14(19)9-4-1-2-7-12(9)24(18,21)22/h1-7H,8H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sterling Winthrop Pharmaceutical Research Division Curated by ChEMBL					Assay Description In vitro inhibition constant of human leukocyte elastase.				J Med Chem 37: 2623-6 (1994) BindingDB Entry DOI: 10.7270/Q2ST7QGN
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50039632 (2,6-Dibromo-benzoic acid 1,1,3-trioxo-1,3-dihydro-...) Show SMILES Brc1cccc(Br)c1C(=O)OCN1C(=O)c2ccccc2S1(=O)=O Show InChI InChI=1S/C15H9Br2NO5S/c16-10-5-3-6-11(17)13(10)15(20)23-8-18-14(19)9-4-1-2-7-12(9)24(18,21)22/h1-7H,8H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	8.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sterling Winthrop Pharmaceutical Research Division Curated by ChEMBL					Assay Description In vitro inhibition constant of human leukocyte elastase.				J Med Chem 37: 2623-6 (1994) BindingDB Entry DOI: 10.7270/Q2ST7QGN
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50039633 (2-Acetylamino-6-chloro-benzoic acid 1,1,3-trioxo-1...) Show SMILES CC(=O)Nc1cccc(Cl)c1C(=O)OCN1C(=O)c2ccccc2S1(=O)=O Show InChI InChI=1S/C17H13ClN2O6S/c1-10(21)19-13-7-4-6-12(18)15(13)17(23)26-9-20-16(22)11-5-2-3-8-14(11)27(20,24)25/h2-8H,9H2,1H3,(H,19,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	18	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sterling Winthrop Pharmaceutical Research Division Curated by ChEMBL					Assay Description In vitro inhibition constant of human leukocyte elastase.				J Med Chem 37: 2623-6 (1994) BindingDB Entry DOI: 10.7270/Q2ST7QGN
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50039647 (2,6-Dichloro-benzoic acid 4-tert-butyl-1,1,3-triox...) Show SMILES CC(C)(C)c1cccc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O Show InChI InChI=1S/C19H17Cl2NO5S/c1-19(2,3)11-6-4-9-14-15(11)17(23)22(28(14,25)26)10-27-18(24)16-12(20)7-5-8-13(16)21/h4-9H,10H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	26	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sterling Winthrop Pharmaceutical Research Division Curated by ChEMBL					Assay Description In vitro inhibition constant of human leukocyte elastase.				J Med Chem 37: 2623-6 (1994) BindingDB Entry DOI: 10.7270/Q2ST7QGN
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50039643 (Benzoic acid 1,1,3-trioxo-1,3-dihydro-1lambda*6*-b...) Show SMILES O=C(OCN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1 Show InChI InChI=1S/C15H11NO5S/c17-14-12-8-4-5-9-13(12)22(19,20)16(14)10-21-15(18)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	31	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sterling Winthrop Pharmaceutical Research Division Curated by ChEMBL					Assay Description In vitro inhibition constant of human leukocyte elastase.				J Med Chem 37: 2623-6 (1994) BindingDB Entry DOI: 10.7270/Q2ST7QGN
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50039645 (2,6-Bis-trifluoromethyl-benzoic acid 1,1,3-trioxo-...) Show SMILES FC(F)(F)c1cccc(c1C(=O)OCN1C(=O)c2ccccc2S1(=O)=O)C(F)(F)F Show InChI InChI=1S/C17H9F6NO5S/c18-16(19,20)10-5-3-6-11(17(21,22)23)13(10)15(26)29-8-24-14(25)9-4-1-2-7-12(9)30(24,27)28/h1-7H,8H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	37	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sterling Winthrop Pharmaceutical Research Division Curated by ChEMBL					Assay Description In vitro inhibition constant of human leukocyte elastase.				J Med Chem 37: 2623-6 (1994) BindingDB Entry DOI: 10.7270/Q2ST7QGN
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50039648 (Acetic acid 1,1,3-trioxo-1,3-dihydro-1lambda*6*-be...) Show SMILES CC(=O)OCN1C(=O)c2ccccc2S1(=O)=O Show InChI InChI=1S/C10H9NO5S/c1-7(12)16-6-11-10(13)8-4-2-3-5-9(8)17(11,14)15/h2-5H,6H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	102	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sterling Winthrop Pharmaceutical Research Division Curated by ChEMBL					Assay Description In vitro inhibition constant of human leukocyte elastase.				J Med Chem 37: 2623-6 (1994) BindingDB Entry DOI: 10.7270/Q2ST7QGN
					More data for this Ligand-Target Pair