BDBM50118027 4-[1-(2,2-Dimethyl-propyl)-azetidine-3-carbonyl]-3-isopropyl-1-methanesulfonyl-hexahydro-pyrrolo[3,2-b]pyrrol-2-one; hydrochloride::CHEMBL554013

SMILES: CC(C)[C@H]1[C@H]2[C@@H](CCN2C(=O)C2CN(CC(C)(C)C)C2)N(C1=O)S(C)(=O)=O

InChI Key: InChIKey=PDKMPCTWJJRYEQ-OWCLPIDISA-N

Data: 2 KI  6 IC50  2 K_off  1 K_on

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 9 hits for monomerid = 50118027   

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
Neutrophil elastase (Homo sapiens (Human))	BDBM50118027 (4-[1-(2,2-Dimethyl-propyl)-azetidine-3-carbonyl]-3...) Show SMILES CC(C)[C@H]1[C@H]2[C@@H](CCN2C(=O)C2CN(CC(C)(C)C)C2)N(C1=O)S(C)(=O)=O Show InChI InChI=1S/C19H33N3O4S/c1-12(2)15-16-14(22(18(15)24)27(6,25)26)7-8-21(16)17(23)13-9-20(10-13)11-19(3,4)5/h12-16H,7-11H2,1-6H3/t14-,15+,16-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GSK Curated by ChEMBL					Assay Description The compound was evaluated for its binding affinity towards human neutrophil elastase (HNE)				J Med Chem 45: 3878-90 (2002) BindingDB Entry DOI: 10.7270/Q2HM596S
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50118027 (4-[1-(2,2-Dimethyl-propyl)-azetidine-3-carbonyl]-3...) Show SMILES CC(C)[C@H]1[C@H]2[C@@H](CCN2C(=O)C2CN(CC(C)(C)C)C2)N(C1=O)S(C)(=O)=O Show InChI InChI=1S/C19H33N3O4S/c1-12(2)15-16-14(22(18(15)24)27(6,25)26)7-8-21(16)17(23)13-9-20(10-13)11-19(3,4)5/h12-16H,7-11H2,1-6H3/t14-,15+,16-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.73	n/a	n/a	n/a	n/a	0.0000109	6.31E+3	n/a	n/a
GSK Curated by ChEMBL					Assay Description The compound was evaluated for its inhibitory activity against human neutrophil elastase (HNE) using whole blood assay				J Med Chem 45: 3878-90 (2002) BindingDB Entry DOI: 10.7270/Q2HM596S
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50118027 (4-[1-(2,2-Dimethyl-propyl)-azetidine-3-carbonyl]-3...) Show SMILES CC(C)[C@H]1[C@H]2[C@@H](CCN2C(=O)C2CN(CC(C)(C)C)C2)N(C1=O)S(C)(=O)=O Show InChI InChI=1S/C19H33N3O4S/c1-12(2)15-16-14(22(18(15)24)27(6,25)26)7-8-21(16)17(23)13-9-20(10-13)11-19(3,4)5/h12-16H,7-11H2,1-6H3/t14-,15+,16-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
GSK Curated by ChEMBL					Assay Description The compound was evaluated for its inhibitory activity against human neutrophil elastase (HNE) using whole blood assay				J Med Chem 45: 3878-90 (2002) BindingDB Entry DOI: 10.7270/Q2HM596S
					More data for this Ligand-Target Pair
Serine protease 1 (Homo sapiens (Human))	BDBM50118027 (4-[1-(2,2-Dimethyl-propyl)-azetidine-3-carbonyl]-3...) Show SMILES CC(C)[C@H]1[C@H]2[C@@H](CCN2C(=O)C2CN(CC(C)(C)C)C2)N(C1=O)S(C)(=O)=O Show InChI InChI=1S/C19H33N3O4S/c1-12(2)15-16-14(22(18(15)24)27(6,25)26)7-8-21(16)17(23)13-9-20(10-13)11-19(3,4)5/h12-16H,7-11H2,1-6H3/t14-,15+,16-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
GSK Curated by ChEMBL					Assay Description The compound was evaluated for its inhibitory activity against trypsin using selectivity assay				J Med Chem 45: 3878-90 (2002) BindingDB Entry DOI: 10.7270/Q2HM596S
					More data for this Ligand-Target Pair
Cathepsin G (Homo sapiens (Human))	BDBM50118027 (4-[1-(2,2-Dimethyl-propyl)-azetidine-3-carbonyl]-3...) Show SMILES CC(C)[C@H]1[C@H]2[C@@H](CCN2C(=O)C2CN(CC(C)(C)C)C2)N(C1=O)S(C)(=O)=O Show InChI InChI=1S/C19H33N3O4S/c1-12(2)15-16-14(22(18(15)24)27(6,25)26)7-8-21(16)17(23)13-9-20(10-13)11-19(3,4)5/h12-16H,7-11H2,1-6H3/t14-,15+,16-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
GSK Curated by ChEMBL					Assay Description The compound was evaluated for its inhibitory activity against cathepsin G using selectivity assay				J Med Chem 45: 3878-90 (2002) BindingDB Entry DOI: 10.7270/Q2HM596S
					More data for this Ligand-Target Pair
Chymotrypsinogen A (Bos taurus (bovine))	BDBM50118027 (4-[1-(2,2-Dimethyl-propyl)-azetidine-3-carbonyl]-3...) Show SMILES CC(C)[C@H]1[C@H]2[C@@H](CCN2C(=O)C2CN(CC(C)(C)C)C2)N(C1=O)S(C)(=O)=O Show InChI InChI=1S/C19H33N3O4S/c1-12(2)15-16-14(22(18(15)24)27(6,25)26)7-8-21(16)17(23)13-9-20(10-13)11-19(3,4)5/h12-16H,7-11H2,1-6H3/t14-,15+,16-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
GSK Curated by ChEMBL					Assay Description The compound was evaluated for its inhibitory activity against Chymotrypsinogen using selectivity assay				J Med Chem 45: 3878-90 (2002) BindingDB Entry DOI: 10.7270/Q2HM596S
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50118027 (4-[1-(2,2-Dimethyl-propyl)-azetidine-3-carbonyl]-3...) Show SMILES CC(C)[C@H]1[C@H]2[C@@H](CCN2C(=O)C2CN(CC(C)(C)C)C2)N(C1=O)S(C)(=O)=O Show InChI InChI=1S/C19H33N3O4S/c1-12(2)15-16-14(22(18(15)24)27(6,25)26)7-8-21(16)17(23)13-9-20(10-13)11-19(3,4)5/h12-16H,7-11H2,1-6H3/t14-,15+,16-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	37	n/a	n/a	n/a	n/a	n/a	n/a
GSK Curated by ChEMBL					Assay Description The compound was evaluated for its inhibitory activity against human neutrophil elastase (HNE)				J Med Chem 45: 3878-90 (2002) BindingDB Entry DOI: 10.7270/Q2HM596S
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50118027 (4-[1-(2,2-Dimethyl-propyl)-azetidine-3-carbonyl]-3...) Show SMILES CC(C)[C@H]1[C@H]2[C@@H](CCN2C(=O)C2CN(CC(C)(C)C)C2)N(C1=O)S(C)(=O)=O Show InChI InChI=1S/C19H33N3O4S/c1-12(2)15-16-14(22(18(15)24)27(6,25)26)7-8-21(16)17(23)13-9-20(10-13)11-19(3,4)5/h12-16H,7-11H2,1-6H3/t14-,15+,16-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
GSK Curated by ChEMBL					Assay Description The compound was evaluated for its inhibitory activity against dog neutrophil elastase using whole blood assay				J Med Chem 45: 3878-90 (2002) BindingDB Entry DOI: 10.7270/Q2HM596S
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50118027 (4-[1-(2,2-Dimethyl-propyl)-azetidine-3-carbonyl]-3...) Show SMILES CC(C)[C@H]1[C@H]2[C@@H](CCN2C(=O)C2CN(CC(C)(C)C)C2)N(C1=O)S(C)(=O)=O Show InChI InChI=1S/C19H33N3O4S/c1-12(2)15-16-14(22(18(15)24)27(6,25)26)7-8-21(16)17(23)13-9-20(10-13)11-19(3,4)5/h12-16H,7-11H2,1-6H3/t14-,15+,16-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	n/a	11	n/a	7.4	n/a
GSK Curated by ChEMBL					Assay Description Association rate constant at pH 7.4 against Elastase				J Med Chem 45: 3878-90 (2002) BindingDB Entry DOI: 10.7270/Q2HM596S
					More data for this Ligand-Target Pair