Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with all data for assayid = 31 entry = 50036895   

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))	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
University of Queensland Curated by ChEMBL					Assay Description Binding affinity against Elastase.				J Med Chem 43: 305-41 (2000) Checked by Author BindingDB Entry DOI: 10.7270/Q2JD4XH4
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50041291 (2-[(R)-3-(1,1-Dimethyl-2-phenyl-ethyl)-2,4,8-triox...) Show SMILES CC(C)C(NC(=O)Cn1c(cc2c([nH]c(=O)n(c2=O)C(C)(C)Cc2ccccc2)c1=O)-c1ccccc1)C(=O)C(F)(F)F Show InChI InChI=1S/C31H31F3N4O5/c1-18(2)24(26(40)31(32,33)34)35-23(39)17-37-22(20-13-9-6-10-14-20)15-21-25(28(37)42)36-29(43)38(27(21)41)30(3,4)16-19-11-7-5-8-12-19/h5-15,18,24H,16-17H2,1-4H3,(H,35,39)(H,36,43)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.950	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Queensland Curated by ChEMBL					Assay Description Binding affinity against Elastase.				J Med Chem 43: 305-41 (2000) Checked by Author BindingDB Entry DOI: 10.7270/Q2JD4XH4
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50035947 (2-{3-[4-(4-Chloro-benzenesulfonylaminocarbonyl)-be...) Show SMILES CC(C)C(NC(=O)Cn1c(ccc(NS(=O)(=O)c2ccc(cc2)C(=O)NS(=O)(=O)c2ccc(Cl)cc2)c1=O)-c1ccccc1)C(=O)C(F)(F)F Show InChI InChI=1S/C32H28ClF3N4O8S2/c1-19(2)28(29(42)32(34,35)36)37-27(41)18-40-26(20-6-4-3-5-7-20)17-16-25(31(40)44)38-49(45,46)23-12-8-21(9-13-23)30(43)39-50(47,48)24-14-10-22(33)11-15-24/h3-17,19,28,38H,18H2,1-2H3,(H,37,41)(H,39,43)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	9.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Queensland Curated by ChEMBL					Assay Description Binding affinity against Elastase.				J Med Chem 43: 305-41 (2000) Checked by Author BindingDB Entry DOI: 10.7270/Q2JD4XH4
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50036093 (2-[5-Amino-2-(4-fluoro-phenyl)-6-oxo-6H-pyrimidin-...) Show SMILES CC(C)C(NC(=O)Cn1c(ncc(N)c1=O)-c1ccc(F)cc1)C(=O)C(F)(F)F Show InChI InChI=1S/C18H18F4N4O3/c1-9(2)14(15(28)18(20,21)22)25-13(27)8-26-16(24-7-12(23)17(26)29)10-3-5-11(19)6-4-10/h3-7,9,14H,8,23H2,1-2H3,(H,25,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	101	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Queensland Curated by ChEMBL					Assay Description Binding affinity against Elastase.				J Med Chem 43: 305-41 (2000) Checked by Author BindingDB Entry DOI: 10.7270/Q2JD4XH4
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50084637 (2,2-Dimethyl-propionic acid 4-[2-(carboxymethyl-ca...) Show SMILES CC(C)(C)C(=O)Oc1ccc(cc1)S(=O)(=O)Nc1ccccc1C(=O)NCC(O)=O Show InChI InChI=1S/C20H22N2O7S/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Queensland Curated by ChEMBL					Assay Description Binding affinity against Elastase.				J Med Chem 43: 305-41 (2000) Checked by Author BindingDB Entry DOI: 10.7270/Q2JD4XH4
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50084683 (CHEMBL326073 | Thiophene-2-carbothioic acid S-[1-(...) Show SMILES CC(SC(=O)c1cccs1)C(=O)NC1CCSC1 Show InChI InChI=1S/C12H15NO2S3/c1-8(11(14)13-9-4-6-16-7-9)18-12(15)10-3-2-5-17-10/h2-3,5,8-9H,4,6-7H2,1H3,(H,13,14)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.38E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Queensland Curated by ChEMBL					Assay Description Binding affinity against Elastase.				J Med Chem 43: 305-41 (2000) Checked by Author BindingDB Entry DOI: 10.7270/Q2JD4XH4
					More data for this Ligand-Target Pair