BDBM50118029 3-Isopropyl-1-methanesulfonyl-4-(4-piperidin-1-yl-but-2-enoyl)-hexahydro-pyrrolo[3,2-b]pyrrol-2-one; hydrochloride::CHEMBL2368616
SMILES: Cl.[H][C@@]12CCN(C(=O)\C=C\CN3CCCCC3)[C@@]1([H])[C@H](C(C)C)C(=O)N2S(C)(=O)=O
InChI Key: InChIKey=NDNKNUMSTIMSHQ-URZKGLGPSA-N
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)) | BDBM50118029 (3-Isopropyl-1-methanesulfonyl-4-(4-piperidin-1-yl-...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid UniChem Similars | PubMed | 0.310 | 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 | |||||||||||||
Leukocyte elastase (Homo sapiens (Human)) | BDBM50118029 (3-Isopropyl-1-methanesulfonyl-4-(4-piperidin-1-yl-...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid UniChem Similars | PubMed | 0.310 | n/a | n/a | n/a | n/a | 0.00000207 | 6.63E+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 | |||||||||||||
Leukocyte elastase (Homo sapiens (Human)) | BDBM50118029 (3-Isopropyl-1-methanesulfonyl-4-(4-piperidin-1-yl-...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | 67 | 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 | |||||||||||||
Trypsin-1 (Homo sapiens (Human)) | BDBM50118029 (3-Isopropyl-1-methanesulfonyl-4-(4-piperidin-1-yl-...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | <1 | 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 | |||||||||||||
Leukocyte elastase (Homo sapiens (Human)) | BDBM50118029 (3-Isopropyl-1-methanesulfonyl-4-(4-piperidin-1-yl-...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | 350 | 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 | |||||||||||||
Leukocyte elastase (Homo sapiens (Human)) | BDBM50118029 (3-Isopropyl-1-methanesulfonyl-4-(4-piperidin-1-yl-...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | n/a | n/a | n/a | n/a | 663 | 7.4 | n/a |
GSK Curated by ChEMBL | Assay Description Dissociation 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 | |||||||||||||
Leukocyte elastase (Homo sapiens (Human)) | BDBM50118029 (3-Isopropyl-1-methanesulfonyl-4-(4-piperidin-1-yl-...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | 22 | 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 whole blood using MeO-Succ-Ala-Ala-Pro-Val-pNA as substrate after 30 mins by colorimetric analysis | Bioorg Med Chem Lett 25: 4370-81 (2015) BindingDB Entry DOI: 10.7270/Q29Z96PX | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Alpha-chymotrypsin (Bos taurus (bovine)) | BDBM50118029 (3-Isopropyl-1-methanesulfonyl-4-(4-piperidin-1-yl-...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | 4.20E+3 | 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 | |||||||||||||
Leukocyte elastase (Homo sapiens (Human)) | BDBM50118029 (3-Isopropyl-1-methanesulfonyl-4-(4-piperidin-1-yl-...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | 22 | 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 | |||||||||||||
Leukocyte elastase (Homo sapiens (Human)) | BDBM50118029 (3-Isopropyl-1-methanesulfonyl-4-(4-piperidin-1-yl-...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | n/a | n/a | n/a | 2.10 | 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 | |||||||||||||
Cathepsin G (Homo sapiens (Human)) | BDBM50118029 (3-Isopropyl-1-methanesulfonyl-4-(4-piperidin-1-yl-...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | <1 | 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 |