BDBM50120439 CHEMBL3617975::US9290459, 47.1::US9670166, 47.1

SMILES: CNC(=O)N1[C@@H](C2=C(CCC2=O)N(C1=O)c1cccc(c1)C(F)(F)F)c1ccc(cc1S(C)(=O)=O)C#N

InChI Key: InChIKey=RNEGVTLNXUPOAS-OAQYLSRUSA-N

Data: 10 IC50  1 EC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 11 hits for monomerid = 50120439   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Leukocyte elastase (Homo sapiens (Human))	BDBM50120439 (CHEMBL3617975 | US9290459, 47.1 | US9670166, 47.1) Show SMILES CNC(=O)N1[C@@H](C2=C(CCC2=O)N(C1=O)c1cccc(c1)C(F)(F)F)c1ccc(cc1S(C)(=O)=O)C#N |r,t:6| Show InChI InChI=1S/C24H19F3N4O5S/c1-29-22(33)31-21(16-7-6-13(12-28)10-19(16)37(2,35)36)20-17(8-9-18(20)32)30(23(31)34)15-5-3-4-14(11-15)24(25,26)27/h3-7,10-11,21H,8-9H2,1-2H3,(H,29,33)/t21-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	US Patent	n/a	n/a	n/a	n/a	<1	n/a	n/a	7.5	n/a
Boehringer Ingelheim International GmbH US Patent					Assay Description Various concentrations of the neutrophil elastase inhibitor are incubated with plasma. Subsequently, the enzyme activity is measured using the fluoro...				US Patent US9290459 (2016) BindingDB Entry DOI: 10.7270/Q2KS6QD5
					More data for this Ligand-Target Pair
Leukocyte elastase (Homo sapiens (Human))	BDBM50120439 (CHEMBL3617975 | US9290459, 47.1 | US9670166, 47.1) Show SMILES CNC(=O)N1[C@@H](C2=C(CCC2=O)N(C1=O)c1cccc(c1)C(F)(F)F)c1ccc(cc1S(C)(=O)=O)C#N |r,t:6| Show InChI InChI=1S/C24H19F3N4O5S/c1-29-22(33)31-21(16-7-6-13(12-28)10-19(16)37(2,35)36)20-17(8-9-18(20)32)30(23(31)34)15-5-3-4-14(11-15)24(25,26)27/h3-7,10-11,21H,8-9H2,1-2H3,(H,29,33)/t21-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	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 Materials: Human neutrophil elastase was purchased from Calbiochem (Cat. No.: 324681) and the elastase substrate MeOSuc-Ala-Ala-Pro-Val-AMC from Bach...				US Patent US9290459 (2016) BindingDB Entry DOI: 10.7270/Q2KS6QD5
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50120439 (CHEMBL3617975 | US9290459, 47.1 | US9670166, 47.1) Show SMILES CNC(=O)N1[C@@H](C2=C(CCC2=O)N(C1=O)c1cccc(c1)C(F)(F)F)c1ccc(cc1S(C)(=O)=O)C#N |r,t:6| Show InChI InChI=1S/C24H19F3N4O5S/c1-29-22(33)31-21(16-7-6-13(12-28)10-19(16)37(2,35)36)20-17(8-9-18(20)32)30(23(31)34)15-5-3-4-14(11-15)24(25,26)27/h3-7,10-11,21H,8-9H2,1-2H3,(H,29,33)/t21-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	US Patent	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	37
Boehringer Ingelheim International GmbH US Patent					Assay Description The inhibition of cytochrome P450 2C9-isoenzyme catalysed hydroxylation of Diclofenac by the test compound is assayed at 37° C. with human liver ...				US Patent US9290459 (2016) BindingDB Entry DOI: 10.7270/Q2KS6QD5
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50120439 (CHEMBL3617975 | US9290459, 47.1 | US9670166, 47.1) Show SMILES CNC(=O)N1[C@@H](C2=C(CCC2=O)N(C1=O)c1cccc(c1)C(F)(F)F)c1ccc(cc1S(C)(=O)=O)C#N |r,t:6| Show InChI InChI=1S/C24H19F3N4O5S/c1-29-22(33)31-21(16-7-6-13(12-28)10-19(16)37(2,35)36)20-17(8-9-18(20)32)30(23(31)34)15-5-3-4-14(11-15)24(25,26)27/h3-7,10-11,21H,8-9H2,1-2H3,(H,29,33)/t21-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	US Patent	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	37
Boehringer Ingelheim International GmbH US Patent					Assay Description The inhibition of cytochrome P450 2C19-isoenzyme catalysed hydroxylation of Mephenytoin by the test compound is assayed at 37° C. with human live...				US Patent US9290459 (2016) BindingDB Entry DOI: 10.7270/Q2KS6QD5
					More data for this Ligand-Target Pair
Cytochrome P450 2C8 (Homo sapiens (Human))	BDBM50120439 (CHEMBL3617975 | US9290459, 47.1 | US9670166, 47.1) Show SMILES CNC(=O)N1[C@@H](C2=C(CCC2=O)N(C1=O)c1cccc(c1)C(F)(F)F)c1ccc(cc1S(C)(=O)=O)C#N |r,t:6| Show InChI InChI=1S/C24H19F3N4O5S/c1-29-22(33)31-21(16-7-6-13(12-28)10-19(16)37(2,35)36)20-17(8-9-18(20)32)30(23(31)34)15-5-3-4-14(11-15)24(25,26)27/h3-7,10-11,21H,8-9H2,1-2H3,(H,29,33)/t21-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	US Patent	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	37
Boehringer Ingelheim International GmbH US Patent					Assay Description The inhibition of cytochrome P450 2C8-isoenzyme catalysed deethylation of Amodiaquine by the test compound is assayed at 37° C. with human liver ...				US Patent US9290459 (2016) BindingDB Entry DOI: 10.7270/Q2KS6QD5
					More data for this Ligand-Target Pair
Cytochrome P450 2C8 (Homo sapiens (Human))	BDBM50120439 (CHEMBL3617975 | US9290459, 47.1 | US9670166, 47.1) Show SMILES CNC(=O)N1[C@@H](C2=C(CCC2=O)N(C1=O)c1cccc(c1)C(F)(F)F)c1ccc(cc1S(C)(=O)=O)C#N |r,t:6| Show InChI InChI=1S/C24H19F3N4O5S/c1-29-22(33)31-21(16-7-6-13(12-28)10-19(16)37(2,35)36)20-17(8-9-18(20)32)30(23(31)34)15-5-3-4-14(11-15)24(25,26)27/h3-7,10-11,21H,8-9H2,1-2H3,(H,29,33)/t21-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	US Patent	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	7.5	25
Boehringer Ingelheim International GmbH US Patent					Assay Description Materials: Human neutrophil elastase was purchased from Calbiochem (Cat. No.: 324681) and the elastase substrate MeOSuc-Ala-Ala-Pro-Val-AMC from Bach...				US Patent US9670166 (2017) BindingDB Entry DOI: 10.7270/Q25Q4T8F
					More data for this Ligand-Target Pair
Leukocyte elastase (Homo sapiens (Human))	BDBM50120439 (CHEMBL3617975 | US9290459, 47.1 | US9670166, 47.1) Show SMILES CNC(=O)N1[C@@H](C2=C(CCC2=O)N(C1=O)c1cccc(c1)C(F)(F)F)c1ccc(cc1S(C)(=O)=O)C#N |r,t:6| Show InChI InChI=1S/C24H19F3N4O5S/c1-29-22(33)31-21(16-7-6-13(12-28)10-19(16)37(2,35)36)20-17(8-9-18(20)32)30(23(31)34)15-5-3-4-14(11-15)24(25,26)27/h3-7,10-11,21H,8-9H2,1-2H3,(H,29,33)/t21-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
Bayer HealthCare AG Curated by ChEMBL					Assay Description Inhibition of neutrophil elastase in human plasma using MeOSuc-Ala-Ala-Pro-Val-AMC as substrate by fluorescence assay				Bioorg Med Chem Lett 25: 4370-81 (2015) BindingDB Entry DOI: 10.7270/Q29Z96PX
					More data for this Ligand-Target Pair
Leukocyte elastase (Homo sapiens (Human))	BDBM50120439 (CHEMBL3617975 | US9290459, 47.1 | US9670166, 47.1) Show SMILES CNC(=O)N1[C@@H](C2=C(CCC2=O)N(C1=O)c1cccc(c1)C(F)(F)F)c1ccc(cc1S(C)(=O)=O)C#N |r,t:6| Show InChI InChI=1S/C24H19F3N4O5S/c1-29-22(33)31-21(16-7-6-13(12-28)10-19(16)37(2,35)36)20-17(8-9-18(20)32)30(23(31)34)15-5-3-4-14(11-15)24(25,26)27/h3-7,10-11,21H,8-9H2,1-2H3,(H,29,33)/t21-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	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 Materials: Human neutrophil elastase was purchased from Calbiochem (Cat. No.: 324681) and the elastase substrate MeOSuc-Ala-Ala-Pro-Val-AMC from Bach...				US Patent US9670166 (2017) BindingDB Entry DOI: 10.7270/Q25Q4T8F
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50120439 (CHEMBL3617975 | US9290459, 47.1 | US9670166, 47.1) Show SMILES CNC(=O)N1[C@@H](C2=C(CCC2=O)N(C1=O)c1cccc(c1)C(F)(F)F)c1ccc(cc1S(C)(=O)=O)C#N |r,t:6| Show InChI InChI=1S/C24H19F3N4O5S/c1-29-22(33)31-21(16-7-6-13(12-28)10-19(16)37(2,35)36)20-17(8-9-18(20)32)30(23(31)34)15-5-3-4-14(11-15)24(25,26)27/h3-7,10-11,21H,8-9H2,1-2H3,(H,29,33)/t21-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	US Patent	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	7.5	25
Boehringer Ingelheim International GmbH US Patent					Assay Description Materials: Human neutrophil elastase was purchased from Calbiochem (Cat. No.: 324681) and the elastase substrate MeOSuc-Ala-Ala-Pro-Val-AMC from Bach...				US Patent US9670166 (2017) BindingDB Entry DOI: 10.7270/Q25Q4T8F
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50120439 (CHEMBL3617975 | US9290459, 47.1 | US9670166, 47.1) Show SMILES CNC(=O)N1[C@@H](C2=C(CCC2=O)N(C1=O)c1cccc(c1)C(F)(F)F)c1ccc(cc1S(C)(=O)=O)C#N |r,t:6| Show InChI InChI=1S/C24H19F3N4O5S/c1-29-22(33)31-21(16-7-6-13(12-28)10-19(16)37(2,35)36)20-17(8-9-18(20)32)30(23(31)34)15-5-3-4-14(11-15)24(25,26)27/h3-7,10-11,21H,8-9H2,1-2H3,(H,29,33)/t21-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	US Patent	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	7.5	25
Boehringer Ingelheim International GmbH US Patent					Assay Description Materials: Human neutrophil elastase was purchased from Calbiochem (Cat. No.: 324681) and the elastase substrate MeOSuc-Ala-Ala-Pro-Val-AMC from Bach...				US Patent US9670166 (2017) BindingDB Entry DOI: 10.7270/Q25Q4T8F
					More data for this Ligand-Target Pair
Leukocyte elastase (Homo sapiens (Human))	BDBM50120439 (CHEMBL3617975 | US9290459, 47.1 | US9670166, 47.1) Show SMILES CNC(=O)N1[C@@H](C2=C(CCC2=O)N(C1=O)c1cccc(c1)C(F)(F)F)c1ccc(cc1S(C)(=O)=O)C#N |r,t:6| Show InChI InChI=1S/C24H19F3N4O5S/c1-29-22(33)31-21(16-7-6-13(12-28)10-19(16)37(2,35)36)20-17(8-9-18(20)32)30(23(31)34)15-5-3-4-14(11-15)24(25,26)27/h3-7,10-11,21H,8-9H2,1-2H3,(H,29,33)/t21-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
Bayer HealthCare AG Curated by ChEMBL					Assay Description Inhibition of human neutrophil elastase using MeO-Succ-Ala-Ala-Pro-Val-AMC as substrate after 30 mins by fluorescence assay				Bioorg Med Chem Lett 25: 4370-81 (2015) BindingDB Entry DOI: 10.7270/Q29Z96PX
					More data for this Ligand-Target Pair