Compile Data Set for Download or QSAR

Found 85 hits Enz. Inhib. hit(s) with all data for entry = 8072   

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))	BDBM232305 (US9346794, 9 | US9346794, 9A | US9346794, 9B) Show SMILES Cc1c(-c2cccc(c2)C(F)(F)F)c(=O)c(cn1Cc1ccc(cc1)C#N)C(=O)NCc1ccc(cc1)S(C)(=O)=NC#N Show InChI InChI=1S/C31H24F3N5O3S/c1-20-28(24-4-3-5-25(14-24)31(32,33)34)29(40)27(18-39(20)17-23-8-6-21(15-35)7-9-23)30(41)37-16-22-10-12-26(13-11-22)43(2,42)38-19-36/h3-14,18H,16-17H2,1-2H3,(H,37,41)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	7.5	25
Boehringer Ingelheim International GmbH US Patent					Assay Description The following buffers were used: Compound buffer: 100 mM Tris, 500 mM NaCl, adjusted to pH 7.5; Assay buffer: 100 mM Tris, 500 mM NaCl, adjusted to p...				US Patent US9346794 (2016) BindingDB Entry DOI: 10.7270/Q2X63KSJ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM232305 (US9346794, 9 | US9346794, 9A | US9346794, 9B) Show SMILES Cc1c(-c2cccc(c2)C(F)(F)F)c(=O)c(cn1Cc1ccc(cc1)C#N)C(=O)NCc1ccc(cc1)S(C)(=O)=NC#N Show InChI InChI=1S/C31H24F3N5O3S/c1-20-28(24-4-3-5-25(14-24)31(32,33)34)29(40)27(18-39(20)17-23-8-6-21(15-35)7-9-23)30(41)37-16-22-10-12-26(13-11-22)43(2,42)38-19-36/h3-14,18H,16-17H2,1-2H3,(H,37,41)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	7.5	25
Boehringer Ingelheim International GmbH US Patent					Assay Description The following buffers were used: Compound buffer: 100 mM Tris, 500 mM NaCl, adjusted to pH 7.5; Assay buffer: 100 mM Tris, 500 mM NaCl, adjusted to p...				US Patent US9346794 (2016) BindingDB Entry DOI: 10.7270/Q2X63KSJ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM232305 (US9346794, 9 | US9346794, 9A | US9346794, 9B) Show SMILES Cc1c(-c2cccc(c2)C(F)(F)F)c(=O)c(cn1Cc1ccc(cc1)C#N)C(=O)NCc1ccc(cc1)S(C)(=O)=NC#N Show InChI InChI=1S/C31H24F3N5O3S/c1-20-28(24-4-3-5-25(14-24)31(32,33)34)29(40)27(18-39(20)17-23-8-6-21(15-35)7-9-23)30(41)37-16-22-10-12-26(13-11-22)43(2,42)38-19-36/h3-14,18H,16-17H2,1-2H3,(H,37,41)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	7.5	25
Boehringer Ingelheim International GmbH US Patent					Assay Description The following buffers were used: Compound buffer: 100 mM Tris, 500 mM NaCl, adjusted to pH 7.5; Assay buffer: 100 mM Tris, 500 mM NaCl, adjusted to p...				US Patent US9346794 (2016) BindingDB Entry DOI: 10.7270/Q2X63KSJ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM232307 (US9346794, 11) Show SMILES CCn1cc(C(=O)NCc2ccc(cc2)S(=O)(=NC#N)C(C)C)c(=O)c(c1C)-c1cccc(c1)C(F)(F)F Show InChI InChI=1S/C27H27F3N4O3S/c1-5-34-15-23(25(35)24(18(34)4)20-7-6-8-21(13-20)27(28,29)30)26(36)32-14-19-9-11-22(12-10-19)38(37,17(2)3)33-16-31/h6-13,15,17H,5,14H2,1-4H3,(H,32,36)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	7.5	25
Boehringer Ingelheim International GmbH US Patent					Assay Description The following buffers were used: Compound buffer: 100 mM Tris, 500 mM NaCl, adjusted to pH 7.5; Assay buffer: 100 mM Tris, 500 mM NaCl, adjusted to p...				US Patent US9346794 (2016) BindingDB Entry DOI: 10.7270/Q2X63KSJ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM232308 (US9346794, 12) Show SMILES CCS(=O)(=NC#N)c1ccc(CNC(=O)c2cn(C(C)C)c(C)c(-c3cccc(c3)C(F)(F)F)c2=O)cc1 Show InChI InChI=1S/C27H27F3N4O3S/c1-5-38(37,33-16-31)22-11-9-19(10-12-22)14-32-26(36)23-15-34(17(2)3)18(4)24(25(23)35)20-7-6-8-21(13-20)27(28,29)30/h6-13,15,17H,5,14H2,1-4H3,(H,32,36)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	7.5	25
Boehringer Ingelheim International GmbH US Patent					Assay Description The following buffers were used: Compound buffer: 100 mM Tris, 500 mM NaCl, adjusted to pH 7.5; Assay buffer: 100 mM Tris, 500 mM NaCl, adjusted to p...				US Patent US9346794 (2016) BindingDB Entry DOI: 10.7270/Q2X63KSJ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM232315 (US9346794, 19) Show SMILES CC(C)S(=O)(=NC#N)c1ccc(CNC(=O)c2cn(-c3ccnn3C)c(C)c(-c3cccc(c3)C(F)(F)F)c2=O)cc1 Show InChI InChI=1S/C29H27F3N6O3S/c1-18(2)42(41,36-17-33)23-10-8-20(9-11-23)15-34-28(40)24-16-38(25-12-13-35-37(25)4)19(3)26(27(24)39)21-6-5-7-22(14-21)29(30,31)32/h5-14,16,18H,15H2,1-4H3,(H,34,40)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	7.5	25
Boehringer Ingelheim International GmbH US Patent					Assay Description The following buffers were used: Compound buffer: 100 mM Tris, 500 mM NaCl, adjusted to pH 7.5; Assay buffer: 100 mM Tris, 500 mM NaCl, adjusted to p...				US Patent US9346794 (2016) BindingDB Entry DOI: 10.7270/Q2X63KSJ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM232325 (US9346794, 29 | US9346794, 29A | US9346794, 29B) Show SMILES CCn1cc(C(=O)NCc2ccc(cc2)S(=O)(CC)=NC#N)c(=O)c(c1C)-c1cccc(c1)C(F)F Show InChI InChI=1S/C26H26F2N4O3S/c1-4-32-15-22(24(33)23(17(32)3)19-7-6-8-20(13-19)25(27)28)26(34)30-14-18-9-11-21(12-10-18)36(35,5-2)31-16-29/h6-13,15,25H,4-5,14H2,1-3H3,(H,30,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	7.5	25
Boehringer Ingelheim International GmbH US Patent					Assay Description The following buffers were used: Compound buffer: 100 mM Tris, 500 mM NaCl, adjusted to pH 7.5; Assay buffer: 100 mM Tris, 500 mM NaCl, adjusted to p...				US Patent US9346794 (2016) BindingDB Entry DOI: 10.7270/Q2X63KSJ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM232326 (US9346794, 30 | US9346794, 30A | US9346794, 30B) Show SMILES CCn1cc(C(=O)NCc2ccc(cc2)S(=O)(=NC#N)C(C)C)c(=O)c(c1C)-c1cccc(c1)C(F)F Show InChI InChI=1S/C27H28F2N4O3S/c1-5-33-15-23(25(34)24(18(33)4)20-7-6-8-21(13-20)26(28)29)27(35)31-14-19-9-11-22(12-10-19)37(36,17(2)3)32-16-30/h6-13,15,17,26H,5,14H2,1-4H3,(H,31,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	7.5	25
Boehringer Ingelheim International GmbH US Patent					Assay Description The following buffers were used: Compound buffer: 100 mM Tris, 500 mM NaCl, adjusted to pH 7.5; Assay buffer: 100 mM Tris, 500 mM NaCl, adjusted to p...				US Patent US9346794 (2016) BindingDB Entry DOI: 10.7270/Q2X63KSJ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM232326 (US9346794, 30 | US9346794, 30A | US9346794, 30B) Show SMILES CCn1cc(C(=O)NCc2ccc(cc2)S(=O)(=NC#N)C(C)C)c(=O)c(c1C)-c1cccc(c1)C(F)F Show InChI InChI=1S/C27H28F2N4O3S/c1-5-33-15-23(25(34)24(18(33)4)20-7-6-8-21(13-20)26(28)29)27(35)31-14-19-9-11-22(12-10-19)37(36,17(2)3)32-16-30/h6-13,15,17,26H,5,14H2,1-4H3,(H,31,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	7.5	25
Boehringer Ingelheim International GmbH US Patent					Assay Description The following buffers were used: Compound buffer: 100 mM Tris, 500 mM NaCl, adjusted to pH 7.5; Assay buffer: 100 mM Tris, 500 mM NaCl, adjusted to p...				US Patent US9346794 (2016) BindingDB Entry DOI: 10.7270/Q2X63KSJ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM232327 (US9346794, 31 | US9346794, 31A | US9346794, 31B) Show SMILES CCS(=O)(=NC#N)c1ccc(CNC(=O)c2cn(C(C)C)c(C)c(-c3cccc(c3)C(F)F)c2=O)cc1 Show InChI InChI=1S/C27H28F2N4O3S/c1-5-37(36,32-16-30)22-11-9-19(10-12-22)14-31-27(35)23-15-33(17(2)3)18(4)24(25(23)34)20-7-6-8-21(13-20)26(28)29/h6-13,15,17,26H,5,14H2,1-4H3,(H,31,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	7.5	25
Boehringer Ingelheim International GmbH US Patent					Assay Description The following buffers were used: Compound buffer: 100 mM Tris, 500 mM NaCl, adjusted to pH 7.5; Assay buffer: 100 mM Tris, 500 mM NaCl, adjusted to p...				US Patent US9346794 (2016) BindingDB Entry DOI: 10.7270/Q2X63KSJ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM232327 (US9346794, 31 | US9346794, 31A | US9346794, 31B) Show SMILES CCS(=O)(=NC#N)c1ccc(CNC(=O)c2cn(C(C)C)c(C)c(-c3cccc(c3)C(F)F)c2=O)cc1 Show InChI InChI=1S/C27H28F2N4O3S/c1-5-37(36,32-16-30)22-11-9-19(10-12-22)14-31-27(35)23-15-33(17(2)3)18(4)24(25(23)34)20-7-6-8-21(13-20)26(28)29/h6-13,15,17,26H,5,14H2,1-4H3,(H,31,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	7.5	25
Boehringer Ingelheim International GmbH US Patent					Assay Description The following buffers were used: Compound buffer: 100 mM Tris, 500 mM NaCl, adjusted to pH 7.5; Assay buffer: 100 mM Tris, 500 mM NaCl, adjusted to p...				US Patent US9346794 (2016) BindingDB Entry DOI: 10.7270/Q2X63KSJ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM232327 (US9346794, 31 | US9346794, 31A | US9346794, 31B) Show SMILES CCS(=O)(=NC#N)c1ccc(CNC(=O)c2cn(C(C)C)c(C)c(-c3cccc(c3)C(F)F)c2=O)cc1 Show InChI InChI=1S/C27H28F2N4O3S/c1-5-37(36,32-16-30)22-11-9-19(10-12-22)14-31-27(35)23-15-33(17(2)3)18(4)24(25(23)34)20-7-6-8-21(13-20)26(28)29/h6-13,15,17,26H,5,14H2,1-4H3,(H,31,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	7.5	25
Boehringer Ingelheim International GmbH US Patent					Assay Description The following buffers were used: Compound buffer: 100 mM Tris, 500 mM NaCl, adjusted to pH 7.5; Assay buffer: 100 mM Tris, 500 mM NaCl, adjusted to p...				US Patent US9346794 (2016) BindingDB Entry DOI: 10.7270/Q2X63KSJ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM232332 (US9346794, 36) Show SMILES CCS(=O)(=NC#N)c1ccc(CNC(=O)c2cn(-c3ccnn3C)c(C)c(-c3cccc(c3)C(F)F)c2=O)cc1 Show InChI InChI=1S/C28H26F2N6O3S/c1-4-40(39,34-17-31)22-10-8-19(9-11-22)15-32-28(38)23-16-36(24-12-13-33-35(24)3)18(2)25(26(23)37)20-6-5-7-21(14-20)27(29)30/h5-14,16,27H,4,15H2,1-3H3,(H,32,38)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	7.5	25
Boehringer Ingelheim International GmbH US Patent					Assay Description The following buffers were used: Compound buffer: 100 mM Tris, 500 mM NaCl, adjusted to pH 7.5; Assay buffer: 100 mM Tris, 500 mM NaCl, adjusted to p...				US Patent US9346794 (2016) BindingDB Entry DOI: 10.7270/Q2X63KSJ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM232333 (US9346794, 37) Show SMILES CC(C)S(=O)(=NC#N)c1ccc(CNC(=O)c2cn(-c3ccnn3C)c(C)c(-c3cccc(c3)C(F)F)c2=O)cc1 Show InChI InChI=1S/C29H28F2N6O3S/c1-18(2)41(40,35-17-32)23-10-8-20(9-11-23)15-33-29(39)24-16-37(25-12-13-34-36(25)4)19(3)26(27(24)38)21-6-5-7-22(14-21)28(30)31/h5-14,16,18,28H,15H2,1-4H3,(H,33,39)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	7.5	25
Boehringer Ingelheim International GmbH US Patent					Assay Description The following buffers were used: Compound buffer: 100 mM Tris, 500 mM NaCl, adjusted to pH 7.5; Assay buffer: 100 mM Tris, 500 mM NaCl, adjusted to p...				US Patent US9346794 (2016) BindingDB Entry DOI: 10.7270/Q2X63KSJ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM232328 (US9346794, 32) Show SMILES CC(C)n1cc(C(=O)NCc2ccc(c(F)c2)S(C)(=O)=NC#N)c(=O)c(c1C)-c1cccc(c1)C(F)F Show InChI InChI=1S/C26H25F3N4O3S/c1-15(2)33-13-20(24(34)23(16(33)3)18-6-5-7-19(11-18)25(28)29)26(35)31-12-17-8-9-22(21(27)10-17)37(4,36)32-14-30/h5-11,13,15,25H,12H2,1-4H3,(H,31,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.10	n/a	n/a	n/a	n/a	7.5	25
Boehringer Ingelheim International GmbH US Patent					Assay Description The following buffers were used: Compound buffer: 100 mM Tris, 500 mM NaCl, adjusted to pH 7.5; Assay buffer: 100 mM Tris, 500 mM NaCl, adjusted to p...				US Patent US9346794 (2016) BindingDB Entry DOI: 10.7270/Q2X63KSJ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM232298 (US9346794, 2 | US9346794, 2A | US9346794, 2B) Show SMILES CC(C)n1cc(C(=O)NCc2ccc(cc2)S(C)(=O)=NC#N)c(=O)c(c1C)-c1cccc(c1)C(F)(F)F Show InChI InChI=1S/C26H25F3N4O3S/c1-16(2)33-14-22(24(34)23(17(33)3)19-6-5-7-20(12-19)26(27,28)29)25(35)31-13-18-8-10-21(11-9-18)37(4,36)32-15-30/h5-12,14,16H,13H2,1-4H3,(H,31,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.10	n/a	n/a	n/a	n/a	7.5	25
Boehringer Ingelheim International GmbH US Patent					Assay Description The following buffers were used: Compound buffer: 100 mM Tris, 500 mM NaCl, adjusted to pH 7.5; Assay buffer: 100 mM Tris, 500 mM NaCl, adjusted to p...				US Patent US9346794 (2016) BindingDB Entry DOI: 10.7270/Q2X63KSJ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM232306 (US9346794, 10 | US9346794, 10A | US9346794, 10B) Show SMILES CCn1cc(C(=O)NCc2ccc(cc2)S(=O)(CC)=NC#N)c(=O)c(c1C)-c1cccc(c1)C(F)(F)F Show InChI InChI=1S/C26H25F3N4O3S/c1-4-33-15-22(24(34)23(17(33)3)19-7-6-8-20(13-19)26(27,28)29)25(35)31-14-18-9-11-21(12-10-18)37(36,5-2)32-16-30/h6-13,15H,4-5,14H2,1-3H3,(H,31,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.20	n/a	n/a	n/a	n/a	7.5	25
Boehringer Ingelheim International GmbH US Patent					Assay Description The following buffers were used: Compound buffer: 100 mM Tris, 500 mM NaCl, adjusted to pH 7.5; Assay buffer: 100 mM Tris, 500 mM NaCl, adjusted to p...				US Patent US9346794 (2016) BindingDB Entry DOI: 10.7270/Q2X63KSJ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM232304 (US9346794, 47 | US9346794, 8) Show SMILES Cc1c(-c2cccc(c2)C(F)(F)F)c(=O)c(cn1-c1ccnn1C)C(=O)NCc1ccc(cc1)S(C)(=O)=NC#N Show InChI InChI=1S/C27H23F3N6O3S/c1-17-24(19-5-4-6-20(13-19)27(28,29)30)25(37)22(15-36(17)23-11-12-33-35(23)2)26(38)32-14-18-7-9-21(10-8-18)40(3,39)34-16-31/h4-13,15H,14H2,1-3H3,(H,32,38)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.20	n/a	n/a	n/a	n/a	7.5	25
Boehringer Ingelheim International GmbH US Patent					Assay Description The following buffers were used: Compound buffer: 100 mM Tris, 500 mM NaCl, adjusted to pH 7.5; Assay buffer: 100 mM Tris, 500 mM NaCl, adjusted to p...				US Patent US9346794 (2016) BindingDB Entry DOI: 10.7270/Q2X63KSJ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM232318 (US9346794, 22A | US9346794, 22B) Show SMILES CC(C)S(=O)(=NC#N)c1ccc(CNC(=O)c2cn(C3CC3)c(C)c(-c3cccc(c3)C(F)(F)F)c2=O)cc1 Show InChI InChI=1S/C28H27F3N4O3S/c1-17(2)39(38,34-16-32)23-11-7-19(8-12-23)14-33-27(37)24-15-35(22-9-10-22)18(3)25(26(24)36)20-5-4-6-21(13-20)28(29,30)31/h4-8,11-13,15,17,22H,9-10,14H2,1-3H3,(H,33,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.20	n/a	n/a	n/a	n/a	7.5	25
Boehringer Ingelheim International GmbH US Patent					Assay Description The following buffers were used: Compound buffer: 100 mM Tris, 500 mM NaCl, adjusted to pH 7.5; Assay buffer: 100 mM Tris, 500 mM NaCl, adjusted to p...				US Patent US9346794 (2016) BindingDB Entry DOI: 10.7270/Q2X63KSJ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM232306 (US9346794, 10 | US9346794, 10A | US9346794, 10B) Show SMILES CCn1cc(C(=O)NCc2ccc(cc2)S(=O)(CC)=NC#N)c(=O)c(c1C)-c1cccc(c1)C(F)(F)F Show InChI InChI=1S/C26H25F3N4O3S/c1-4-33-15-22(24(34)23(17(33)3)19-7-6-8-20(13-19)26(27,28)29)25(35)31-14-18-9-11-21(12-10-18)37(36,5-2)32-16-30/h6-13,15H,4-5,14H2,1-3H3,(H,31,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.20	n/a	n/a	n/a	n/a	7.5	25
Boehringer Ingelheim International GmbH US Patent					Assay Description The following buffers were used: Compound buffer: 100 mM Tris, 500 mM NaCl, adjusted to pH 7.5; Assay buffer: 100 mM Tris, 500 mM NaCl, adjusted to p...				US Patent US9346794 (2016) BindingDB Entry DOI: 10.7270/Q2X63KSJ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM232297 (US9346794, 1 | US9346794, 1A | US9346794, 1B) Show SMILES CC(C)n1cc(C(=O)NCc2ccc(cc2)S(C)(=O)=NC#N)c(=O)c(c1C)-c1cccc(c1)C(F)F Show InChI InChI=1S/C26H26F2N4O3S/c1-16(2)32-14-22(24(33)23(17(32)3)19-6-5-7-20(12-19)25(27)28)26(34)30-13-18-8-10-21(11-9-18)36(4,35)31-15-29/h5-12,14,16,25H,13H2,1-4H3,(H,30,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.30	n/a	n/a	n/a	n/a	7.5	25
Boehringer Ingelheim International GmbH US Patent					Assay Description The following buffers were used: Compound buffer: 100 mM Tris, 500 mM NaCl, adjusted to pH 7.5; Assay buffer: 100 mM Tris, 500 mM NaCl, adjusted to p...				US Patent US9346794 (2016) BindingDB Entry DOI: 10.7270/Q2X63KSJ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM232297 (US9346794, 1 | US9346794, 1A | US9346794, 1B) Show SMILES CC(C)n1cc(C(=O)NCc2ccc(cc2)S(C)(=O)=NC#N)c(=O)c(c1C)-c1cccc(c1)C(F)F Show InChI InChI=1S/C26H26F2N4O3S/c1-16(2)32-14-22(24(33)23(17(32)3)19-6-5-7-20(12-19)25(27)28)26(34)30-13-18-8-10-21(11-9-18)36(4,35)31-15-29/h5-12,14,16,25H,13H2,1-4H3,(H,30,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.30	n/a	n/a	n/a	n/a	7.5	25
Boehringer Ingelheim International GmbH US Patent					Assay Description The following buffers were used: Compound buffer: 100 mM Tris, 500 mM NaCl, adjusted to pH 7.5; Assay buffer: 100 mM Tris, 500 mM NaCl, adjusted to p...				US Patent US9346794 (2016) BindingDB Entry DOI: 10.7270/Q2X63KSJ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM232357 (US9346794, 63) Show SMILES CC(C)n1cc(C(=O)NCc2ccc(cc2)S(=O)(=NC#N)C2CC2)c(=O)c(c1C)-c1cccc(c1)C(F)(F)F Show InChI InChI=1S/C28H27F3N4O3S/c1-17(2)35-15-24(26(36)25(18(35)3)20-5-4-6-21(13-20)28(29,30)31)27(37)33-14-19-7-9-22(10-8-19)39(38,34-16-32)23-11-12-23/h4-10,13,15,17,23H,11-12,14H2,1-3H3,(H,33,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.40	n/a	n/a	n/a	n/a	7.5	25
Boehringer Ingelheim International GmbH US Patent					Assay Description The following buffers were used: Compound buffer: 100 mM Tris, 500 mM NaCl, adjusted to pH 7.5; Assay buffer: 100 mM Tris, 500 mM NaCl, adjusted to p...				US Patent US9346794 (2016) BindingDB Entry DOI: 10.7270/Q2X63KSJ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM232310 (US9346794, 14) Show SMILES CC(C)n1cc(C(=O)NCc2ccc(cc2F)S(C)(=O)=NC#N)c(=O)c(c1C)-c1cccc(c1)C(F)(F)F Show InChI InChI=1S/C26H24F4N4O3S/c1-15(2)34-13-21(24(35)23(16(34)3)17-6-5-7-19(10-17)26(28,29)30)25(36)32-12-18-8-9-20(11-22(18)27)38(4,37)33-14-31/h5-11,13,15H,12H2,1-4H3,(H,32,36)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.5	n/a	n/a	n/a	n/a	7.5	25
Boehringer Ingelheim International GmbH US Patent					Assay Description The following buffers were used: Compound buffer: 100 mM Tris, 500 mM NaCl, adjusted to pH 7.5; Assay buffer: 100 mM Tris, 500 mM NaCl, adjusted to p...				US Patent US9346794 (2016) BindingDB Entry DOI: 10.7270/Q2X63KSJ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM232314 (US9346794, 18) Show SMILES CCS(=O)(=NC#N)c1ccc(CNC(=O)c2cn(-c3ccnn3C)c(C)c(-c3cccc(c3)C(F)(F)F)c2=O)cc1 Show InChI InChI=1S/C28H25F3N6O3S/c1-4-41(40,35-17-32)22-10-8-19(9-11-22)15-33-27(39)23-16-37(24-12-13-34-36(24)3)18(2)25(26(23)38)20-6-5-7-21(14-20)28(29,30)31/h5-14,16H,4,15H2,1-3H3,(H,33,39)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.5	n/a	n/a	n/a	n/a	7.5	25
Boehringer Ingelheim International GmbH US Patent					Assay Description The following buffers were used: Compound buffer: 100 mM Tris, 500 mM NaCl, adjusted to pH 7.5; Assay buffer: 100 mM Tris, 500 mM NaCl, adjusted to p...				US Patent US9346794 (2016) BindingDB Entry DOI: 10.7270/Q2X63KSJ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM232325 (US9346794, 29 | US9346794, 29A | US9346794, 29B) Show SMILES CCn1cc(C(=O)NCc2ccc(cc2)S(=O)(CC)=NC#N)c(=O)c(c1C)-c1cccc(c1)C(F)F Show InChI InChI=1S/C26H26F2N4O3S/c1-4-32-15-22(24(33)23(17(32)3)19-7-6-8-20(13-19)25(27)28)26(34)30-14-18-9-11-21(12-10-18)36(35,5-2)31-16-29/h6-13,15,25H,4-5,14H2,1-3H3,(H,30,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.5	n/a	n/a	n/a	n/a	7.5	25
Boehringer Ingelheim International GmbH US Patent					Assay Description The following buffers were used: Compound buffer: 100 mM Tris, 500 mM NaCl, adjusted to pH 7.5; Assay buffer: 100 mM Tris, 500 mM NaCl, adjusted to p...				US Patent US9346794 (2016) BindingDB Entry DOI: 10.7270/Q2X63KSJ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM232300 (US9346794, 4 | US9346794, 4A | US9346794, 4B) Show SMILES CCn1cc(C(=O)NCc2ccc(cc2)S(C)(=O)=NC#N)c(=O)c(c1C)-c1cccc(c1)C(F)(F)F Show InChI InChI=1S/C25H23F3N4O3S/c1-4-32-14-21(23(33)22(16(32)2)18-6-5-7-19(12-18)25(26,27)28)24(34)30-13-17-8-10-20(11-9-17)36(3,35)31-15-29/h5-12,14H,4,13H2,1-3H3,(H,30,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.60	n/a	n/a	n/a	n/a	7.5	25
Boehringer Ingelheim International GmbH US Patent					Assay Description The following buffers were used: Compound buffer: 100 mM Tris, 500 mM NaCl, adjusted to pH 7.5; Assay buffer: 100 mM Tris, 500 mM NaCl, adjusted to p...				US Patent US9346794 (2016) BindingDB Entry DOI: 10.7270/Q2X63KSJ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM232351 (US9346794, 57) Show SMILES Cc1ccncc1-n1cc(C(=O)NCc2ccc(cc2)S(C)(=O)=NC#N)c(=O)c(c1C)-c1cccc(c1)C(F)(F)F Show InChI InChI=1S/C29H24F3N5O3S/c1-18-11-12-34-15-25(18)37-16-24(27(38)26(19(37)2)21-5-4-6-22(13-21)29(30,31)32)28(39)35-14-20-7-9-23(10-8-20)41(3,40)36-17-33/h4-13,15-16H,14H2,1-3H3,(H,35,39)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.70	n/a	n/a	n/a	n/a	7.5	25
Boehringer Ingelheim International GmbH US Patent					Assay Description The following buffers were used: Compound buffer: 100 mM Tris, 500 mM NaCl, adjusted to pH 7.5; Assay buffer: 100 mM Tris, 500 mM NaCl, adjusted to p...				US Patent US9346794 (2016) BindingDB Entry DOI: 10.7270/Q2X63KSJ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM232298 (US9346794, 2 | US9346794, 2A | US9346794, 2B) Show SMILES CC(C)n1cc(C(=O)NCc2ccc(cc2)S(C)(=O)=NC#N)c(=O)c(c1C)-c1cccc(c1)C(F)(F)F Show InChI InChI=1S/C26H25F3N4O3S/c1-16(2)33-14-22(24(34)23(17(33)3)19-6-5-7-20(12-19)26(27,28)29)25(35)31-13-18-8-10-21(11-9-18)37(4,36)32-15-30/h5-12,14,16H,13H2,1-4H3,(H,31,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.70	n/a	n/a	n/a	n/a	7.5	25
Boehringer Ingelheim International GmbH US Patent					Assay Description The following buffers were used: Compound buffer: 100 mM Tris, 500 mM NaCl, adjusted to pH 7.5; Assay buffer: 100 mM Tris, 500 mM NaCl, adjusted to p...				US Patent US9346794 (2016) BindingDB Entry DOI: 10.7270/Q2X63KSJ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM232326 (US9346794, 30 | US9346794, 30A | US9346794, 30B) Show SMILES CCn1cc(C(=O)NCc2ccc(cc2)S(=O)(=NC#N)C(C)C)c(=O)c(c1C)-c1cccc(c1)C(F)F Show InChI InChI=1S/C27H28F2N4O3S/c1-5-33-15-23(25(34)24(18(33)4)20-7-6-8-21(13-20)26(28)29)27(35)31-14-19-9-11-22(12-10-19)37(36,17(2)3)32-16-30/h6-13,15,17,26H,5,14H2,1-4H3,(H,31,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.80	n/a	n/a	n/a	n/a	7.5	25
Boehringer Ingelheim International GmbH US Patent					Assay Description The following buffers were used: Compound buffer: 100 mM Tris, 500 mM NaCl, adjusted to pH 7.5; Assay buffer: 100 mM Tris, 500 mM NaCl, adjusted to p...				US Patent US9346794 (2016) BindingDB Entry DOI: 10.7270/Q2X63KSJ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM232349 (US9346794, 55) Show SMILES Cc1c(-c2cccc(c2)C(F)(F)F)c(=O)c(cn1C1CCCOC1)C(=O)NCc1ccc(cc1)S(C)(=O)=NC#N Show InChI InChI=1S/C28H27F3N4O4S/c1-18-25(20-5-3-6-21(13-20)28(29,30)31)26(36)24(15-35(18)22-7-4-12-39-16-22)27(37)33-14-19-8-10-23(11-9-19)40(2,38)34-17-32/h3,5-6,8-11,13,15,22H,4,7,12,14,16H2,1-2H3,(H,33,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.80	n/a	n/a	n/a	n/a	7.5	25
Boehringer Ingelheim International GmbH US Patent					Assay Description The following buffers were used: Compound buffer: 100 mM Tris, 500 mM NaCl, adjusted to pH 7.5; Assay buffer: 100 mM Tris, 500 mM NaCl, adjusted to p...				US Patent US9346794 (2016) BindingDB Entry DOI: 10.7270/Q2X63KSJ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM232337 (US9346794, 41) Show SMILES CC(C)n1cc(C(=O)NCc2ccc(cc2)S(C)(=O)=NC#N)c(=O)c(c1C)-c1ccc(F)c(c1)C(F)(F)F Show InChI InChI=1S/C26H24F4N4O3S/c1-15(2)34-13-20(25(36)32-12-17-5-8-19(9-6-17)38(4,37)33-14-31)24(35)23(16(34)3)18-7-10-22(27)21(11-18)26(28,29)30/h5-11,13,15H,12H2,1-4H3,(H,32,36)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.80	n/a	n/a	n/a	n/a	7.5	25
Boehringer Ingelheim International GmbH US Patent					Assay Description The following buffers were used: Compound buffer: 100 mM Tris, 500 mM NaCl, adjusted to pH 7.5; Assay buffer: 100 mM Tris, 500 mM NaCl, adjusted to p...				US Patent US9346794 (2016) BindingDB Entry DOI: 10.7270/Q2X63KSJ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM232312 (US9346794, 16) Show SMILES CC(C)n1cc(C(=O)NCc2ccc(cn2)S(C)(=O)=NC#N)c(=O)c(c1C)-c1cccc(c1)C(F)(F)F Show InChI InChI=1S/C25H24F3N5O3S/c1-15(2)33-13-21(23(34)22(16(33)3)17-6-5-7-18(10-17)25(26,27)28)24(35)31-11-19-8-9-20(12-30-19)37(4,36)32-14-29/h5-10,12-13,15H,11H2,1-4H3,(H,31,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.90	n/a	n/a	n/a	n/a	7.5	25
Boehringer Ingelheim International GmbH US Patent					Assay Description The following buffers were used: Compound buffer: 100 mM Tris, 500 mM NaCl, adjusted to pH 7.5; Assay buffer: 100 mM Tris, 500 mM NaCl, adjusted to p...				US Patent US9346794 (2016) BindingDB Entry DOI: 10.7270/Q2X63KSJ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM232303 (US9346794, 7) Show SMILES Cc1c(-c2cccc(c2)C(F)F)c(=O)c(cn1-c1ccnn1C)C(=O)NCc1ccc(cc1)S(C)(=O)=NC#N Show InChI InChI=1S/C27H24F2N6O3S/c1-17-24(19-5-4-6-20(13-19)26(28)29)25(36)22(15-35(17)23-11-12-32-34(23)2)27(37)31-14-18-7-9-21(10-8-18)39(3,38)33-16-30/h4-13,15,26H,14H2,1-3H3,(H,31,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.10	n/a	n/a	n/a	n/a	7.5	25
Boehringer Ingelheim International GmbH US Patent					Assay Description The following buffers were used: Compound buffer: 100 mM Tris, 500 mM NaCl, adjusted to pH 7.5; Assay buffer: 100 mM Tris, 500 mM NaCl, adjusted to p...				US Patent US9346794 (2016) BindingDB Entry DOI: 10.7270/Q2X63KSJ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM232317 (US9346794, 21A | US9346794, 21B) Show SMILES CCS(=O)(=NC#N)c1ccc(CNC(=O)c2cn(C3CC3)c(C)c(-c3cccc(c3)C(F)(F)F)c2=O)cc1 Show InChI InChI=1S/C27H25F3N4O3S/c1-3-38(37,33-16-31)22-11-7-18(8-12-22)14-32-26(36)23-15-34(21-9-10-21)17(2)24(25(23)35)19-5-4-6-20(13-19)27(28,29)30/h4-8,11-13,15,21H,3,9-10,14H2,1-2H3,(H,32,36)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.10	n/a	n/a	n/a	n/a	7.5	25
Boehringer Ingelheim International GmbH US Patent					Assay Description The following buffers were used: Compound buffer: 100 mM Tris, 500 mM NaCl, adjusted to pH 7.5; Assay buffer: 100 mM Tris, 500 mM NaCl, adjusted to p...				US Patent US9346794 (2016) BindingDB Entry DOI: 10.7270/Q2X63KSJ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM232325 (US9346794, 29 | US9346794, 29A | US9346794, 29B) Show SMILES CCn1cc(C(=O)NCc2ccc(cc2)S(=O)(CC)=NC#N)c(=O)c(c1C)-c1cccc(c1)C(F)F Show InChI InChI=1S/C26H26F2N4O3S/c1-4-32-15-22(24(33)23(17(32)3)19-7-6-8-20(13-19)25(27)28)26(34)30-14-18-9-11-21(12-10-18)36(35,5-2)31-16-29/h6-13,15,25H,4-5,14H2,1-3H3,(H,30,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.20	n/a	n/a	n/a	n/a	7.5	25
Boehringer Ingelheim International GmbH US Patent					Assay Description The following buffers were used: Compound buffer: 100 mM Tris, 500 mM NaCl, adjusted to pH 7.5; Assay buffer: 100 mM Tris, 500 mM NaCl, adjusted to p...				US Patent US9346794 (2016) BindingDB Entry DOI: 10.7270/Q2X63KSJ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM232311 (US9346794, 15) Show SMILES CC(C)n1cc(C(=O)NCc2ccc(cc2C)S(C)(=O)=NC#N)c(=O)c(c1C)-c1cccc(c1)C(F)(F)F Show InChI InChI=1S/C27H27F3N4O3S/c1-16(2)34-14-23(25(35)24(18(34)4)19-7-6-8-21(12-19)27(28,29)30)26(36)32-13-20-9-10-22(11-17(20)3)38(5,37)33-15-31/h6-12,14,16H,13H2,1-5H3,(H,32,36)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.20	n/a	n/a	n/a	n/a	7.5	25
Boehringer Ingelheim International GmbH US Patent					Assay Description The following buffers were used: Compound buffer: 100 mM Tris, 500 mM NaCl, adjusted to pH 7.5; Assay buffer: 100 mM Tris, 500 mM NaCl, adjusted to p...				US Patent US9346794 (2016) BindingDB Entry DOI: 10.7270/Q2X63KSJ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM232298 (US9346794, 2 | US9346794, 2A | US9346794, 2B) Show SMILES CC(C)n1cc(C(=O)NCc2ccc(cc2)S(C)(=O)=NC#N)c(=O)c(c1C)-c1cccc(c1)C(F)(F)F Show InChI InChI=1S/C26H25F3N4O3S/c1-16(2)33-14-22(24(34)23(17(33)3)19-6-5-7-20(12-19)26(27,28)29)25(35)31-13-18-8-10-21(11-9-18)37(4,36)32-15-30/h5-12,14,16H,13H2,1-4H3,(H,31,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.30	n/a	n/a	n/a	n/a	7.5	25
Boehringer Ingelheim International GmbH US Patent					Assay Description The following buffers were used: Compound buffer: 100 mM Tris, 500 mM NaCl, adjusted to pH 7.5; Assay buffer: 100 mM Tris, 500 mM NaCl, adjusted to p...				US Patent US9346794 (2016) BindingDB Entry DOI: 10.7270/Q2X63KSJ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM232348 (US9346794, 54) Show SMILES Cc1c(-c2cccc(c2)C(F)(F)F)c(=O)c(cn1C1CCOC1)C(=O)NCc1ccc(cc1)S(C)(=O)=NC#N Show InChI InChI=1S/C27H25F3N4O4S/c1-17-24(19-4-3-5-20(12-19)27(28,29)30)25(35)23(14-34(17)21-10-11-38-15-21)26(36)32-13-18-6-8-22(9-7-18)39(2,37)33-16-31/h3-9,12,14,21H,10-11,13,15H2,1-2H3,(H,32,36)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.30	n/a	n/a	n/a	n/a	7.5	25
Boehringer Ingelheim International GmbH US Patent					Assay Description The following buffers were used: Compound buffer: 100 mM Tris, 500 mM NaCl, adjusted to pH 7.5; Assay buffer: 100 mM Tris, 500 mM NaCl, adjusted to p...				US Patent US9346794 (2016) BindingDB Entry DOI: 10.7270/Q2X63KSJ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM232347 (US9346794, 53) Show SMILES Cc1c(-c2cccc(c2)C(F)(F)F)c(=O)c(cn1C1CCOCC1)C(=O)NCc1ccc(cc1)S(C)(=O)=NC#N Show InChI InChI=1S/C28H27F3N4O4S/c1-18-25(20-4-3-5-21(14-20)28(29,30)31)26(36)24(16-35(18)22-10-12-39-13-11-22)27(37)33-15-19-6-8-23(9-7-19)40(2,38)34-17-32/h3-9,14,16,22H,10-13,15H2,1-2H3,(H,33,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.30	n/a	n/a	n/a	n/a	7.5	25
Boehringer Ingelheim International GmbH US Patent					Assay Description The following buffers were used: Compound buffer: 100 mM Tris, 500 mM NaCl, adjusted to pH 7.5; Assay buffer: 100 mM Tris, 500 mM NaCl, adjusted to p...				US Patent US9346794 (2016) BindingDB Entry DOI: 10.7270/Q2X63KSJ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM232304 (US9346794, 47 | US9346794, 8) Show SMILES Cc1c(-c2cccc(c2)C(F)(F)F)c(=O)c(cn1-c1ccnn1C)C(=O)NCc1ccc(cc1)S(C)(=O)=NC#N Show InChI InChI=1S/C27H23F3N6O3S/c1-17-24(19-5-4-6-20(13-19)27(28,29)30)25(37)22(15-36(17)23-11-12-33-35(23)2)26(38)32-14-18-7-9-21(10-8-18)40(3,39)34-16-31/h4-13,15H,14H2,1-3H3,(H,32,38)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.40	n/a	n/a	n/a	n/a	7.5	25
Boehringer Ingelheim International GmbH US Patent					Assay Description The following buffers were used: Compound buffer: 100 mM Tris, 500 mM NaCl, adjusted to pH 7.5; Assay buffer: 100 mM Tris, 500 mM NaCl, adjusted to p...				US Patent US9346794 (2016) BindingDB Entry DOI: 10.7270/Q2X63KSJ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM232302 (US9346794, 6) Show SMILES Cc1c(-c2cccc(c2)C(F)(F)F)c(=O)c(cn1C1CCC1)C(=O)NCc1ccc(cc1)S(C)(=O)=NC#N Show InChI InChI=1S/C27H25F3N4O3S/c1-17-24(19-5-3-6-20(13-19)27(28,29)30)25(35)23(15-34(17)21-7-4-8-21)26(36)32-14-18-9-11-22(12-10-18)38(2,37)33-16-31/h3,5-6,9-13,15,21H,4,7-8,14H2,1-2H3,(H,32,36)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.40	n/a	n/a	n/a	n/a	7.5	25
Boehringer Ingelheim International GmbH US Patent					Assay Description The following buffers were used: Compound buffer: 100 mM Tris, 500 mM NaCl, adjusted to pH 7.5; Assay buffer: 100 mM Tris, 500 mM NaCl, adjusted to p...				US Patent US9346794 (2016) BindingDB Entry DOI: 10.7270/Q2X63KSJ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM232309 (US9346794, 13) Show SMILES CC(C)n1cc(C(=O)NCc2ccc(c(F)c2)S(C)(=O)=NC#N)c(=O)c(c1C)-c1cccc(c1)C(F)(F)F Show InChI InChI=1S/C26H24F4N4O3S/c1-15(2)34-13-20(24(35)23(16(34)3)18-6-5-7-19(11-18)26(28,29)30)25(36)32-12-17-8-9-22(21(27)10-17)38(4,37)33-14-31/h5-11,13,15H,12H2,1-4H3,(H,32,36)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.40	n/a	n/a	n/a	n/a	7.5	25
Boehringer Ingelheim International GmbH US Patent					Assay Description The following buffers were used: Compound buffer: 100 mM Tris, 500 mM NaCl, adjusted to pH 7.5; Assay buffer: 100 mM Tris, 500 mM NaCl, adjusted to p...				US Patent US9346794 (2016) BindingDB Entry DOI: 10.7270/Q2X63KSJ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM232330 (US9346794, 34) Show SMILES CC(C)n1cc(C(=O)NCc2ccc(cc2C)S(C)(=O)=NC#N)c(=O)c(c1C)-c1cccc(c1)C(F)F Show InChI InChI=1S/C27H28F2N4O3S/c1-16(2)33-14-23(25(34)24(18(33)4)19-7-6-8-20(12-19)26(28)29)27(35)31-13-21-9-10-22(11-17(21)3)37(5,36)32-15-30/h6-12,14,16,26H,13H2,1-5H3,(H,31,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.40	n/a	n/a	n/a	n/a	7.5	25
Boehringer Ingelheim International GmbH US Patent					Assay Description The following buffers were used: Compound buffer: 100 mM Tris, 500 mM NaCl, adjusted to pH 7.5; Assay buffer: 100 mM Tris, 500 mM NaCl, adjusted to p...				US Patent US9346794 (2016) BindingDB Entry DOI: 10.7270/Q2X63KSJ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM232301 (US9346794, 5) Show SMILES CCn1cc(C(=O)NCc2ccc(cc2)S(C)(=O)=NC#N)c(=O)c(c1C)-c1cccc(c1)C(F)F Show InChI InChI=1S/C25H24F2N4O3S/c1-4-31-14-21(23(32)22(16(31)2)18-6-5-7-19(12-18)24(26)27)25(33)29-13-17-8-10-20(11-9-17)35(3,34)30-15-28/h5-12,14,24H,4,13H2,1-3H3,(H,29,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.5	n/a	n/a	n/a	n/a	7.5	25
Boehringer Ingelheim International GmbH US Patent					Assay Description The following buffers were used: Compound buffer: 100 mM Tris, 500 mM NaCl, adjusted to pH 7.5; Assay buffer: 100 mM Tris, 500 mM NaCl, adjusted to p...				US Patent US9346794 (2016) BindingDB Entry DOI: 10.7270/Q2X63KSJ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM232323 (US9346794, 27) Show SMILES Cc1c(-c2cccc(c2)C(F)(F)F)c(=O)c(cn1-c1ccncc1)C(=O)NCc1ccc(cc1)S(C)(=O)=NC#N Show InChI InChI=1S/C28H22F3N5O3S/c1-18-25(20-4-3-5-21(14-20)28(29,30)31)26(37)24(16-36(18)22-10-12-33-13-11-22)27(38)34-15-19-6-8-23(9-7-19)40(2,39)35-17-32/h3-14,16H,15H2,1-2H3,(H,34,38)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.5	n/a	n/a	n/a	n/a	7.5	25
Boehringer Ingelheim International GmbH US Patent					Assay Description The following buffers were used: Compound buffer: 100 mM Tris, 500 mM NaCl, adjusted to pH 7.5; Assay buffer: 100 mM Tris, 500 mM NaCl, adjusted to p...				US Patent US9346794 (2016) BindingDB Entry DOI: 10.7270/Q2X63KSJ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM232329 (US9346794, 33) Show SMILES CC(C)n1cc(C(=O)NCc2ccc(cc2F)S(C)(=O)=NC#N)c(=O)c(c1C)-c1cccc(c1)C(F)F Show InChI InChI=1S/C26H25F3N4O3S/c1-15(2)33-13-21(24(34)23(16(33)3)17-6-5-7-18(10-17)25(28)29)26(35)31-12-19-8-9-20(11-22(19)27)37(4,36)32-14-30/h5-11,13,15,25H,12H2,1-4H3,(H,31,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.5	n/a	n/a	n/a	n/a	7.5	25
Boehringer Ingelheim International GmbH US Patent					Assay Description The following buffers were used: Compound buffer: 100 mM Tris, 500 mM NaCl, adjusted to pH 7.5; Assay buffer: 100 mM Tris, 500 mM NaCl, adjusted to p...				US Patent US9346794 (2016) BindingDB Entry DOI: 10.7270/Q2X63KSJ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM232319 (US9346794, 23) Show SMILES Cc1noc(C)c1-n1cc(C(=O)NCc2ccc(cc2)S(C)(=O)=NC#N)c(=O)c(c1C)-c1cccc(c1)C(F)(F)F |(1.91,-5.11,;.58,-5.88,;.1,-7.34,;-1.44,-7.34,;-1.91,-5.88,;-3.25,-5.11,;-.67,-4.98,;-.67,-3.44,;.67,-2.67,;.67,-1.13,;2,-.36,;2,1.18,;3.33,-1.13,;4.67,-.36,;4.67,1.18,;6,1.95,;6,3.49,;4.67,4.26,;3.33,3.49,;3.33,1.95,;4.67,5.8,;6,6.57,;4.67,7.34,;3.13,5.8,;1.59,5.8,;.05,5.8,;-.67,-.36,;-.67,1.18,;-2,-1.13,;-2,-2.67,;-3.33,-3.44,;-3.33,-.36,;-4.67,-1.13,;-6,-.36,;-6,1.18,;-4.67,1.95,;-3.33,1.18,;-4.67,3.49,;-3.33,4.26,;-6,4.26,;-4.67,5.03,)| Show InChI InChI=1S/C28H24F3N5O4S/c1-16-25(18(3)40-35-16)36-14-23(26(37)24(17(36)2)20-6-5-7-21(12-20)28(29,30)31)27(38)33-13-19-8-10-22(11-9-19)41(4,39)34-15-32/h5-12,14H,13H2,1-4H3,(H,33,38)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.60	n/a	n/a	n/a	n/a	7.5	25
Boehringer Ingelheim International GmbH US Patent					Assay Description The following buffers were used: Compound buffer: 100 mM Tris, 500 mM NaCl, adjusted to pH 7.5; Assay buffer: 100 mM Tris, 500 mM NaCl, adjusted to p...				US Patent US9346794 (2016) BindingDB Entry DOI: 10.7270/Q2X63KSJ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM232306 (US9346794, 10 | US9346794, 10A | US9346794, 10B) Show SMILES CCn1cc(C(=O)NCc2ccc(cc2)S(=O)(CC)=NC#N)c(=O)c(c1C)-c1cccc(c1)C(F)(F)F Show InChI InChI=1S/C26H25F3N4O3S/c1-4-33-15-22(24(34)23(17(33)3)19-7-6-8-20(13-19)26(27,28)29)25(35)31-14-18-9-11-21(12-10-18)37(36,5-2)32-16-30/h6-13,15H,4-5,14H2,1-3H3,(H,31,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.70	n/a	n/a	n/a	n/a	7.5	25
Boehringer Ingelheim International GmbH US Patent					Assay Description The following buffers were used: Compound buffer: 100 mM Tris, 500 mM NaCl, adjusted to pH 7.5; Assay buffer: 100 mM Tris, 500 mM NaCl, adjusted to p...				US Patent US9346794 (2016) BindingDB Entry DOI: 10.7270/Q2X63KSJ
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM232356 (US9346794, 62) Show SMILES CC(C)n1cc(C(=O)NCc2ccc(c[n+]2[O-])S(C)(=O)=NC#N)c(=O)c(c1C)-c1cccc(c1)C(F)(F)F Show InChI InChI=1S/C25H24F3N5O4S/c1-15(2)32-13-21(23(34)22(16(32)3)17-6-5-7-18(10-17)25(26,27)28)24(35)30-11-19-8-9-20(12-33(19)36)38(4,37)31-14-29/h5-10,12-13,15H,11H2,1-4H3,(H,30,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.70	n/a	n/a	n/a	n/a	7.5	25
Boehringer Ingelheim International GmbH US Patent					Assay Description The following buffers were used: Compound buffer: 100 mM Tris, 500 mM NaCl, adjusted to pH 7.5; Assay buffer: 100 mM Tris, 500 mM NaCl, adjusted to p...				US Patent US9346794 (2016) BindingDB Entry DOI: 10.7270/Q2X63KSJ
					More data for this Ligand-Target Pair

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