BDBM50453053 CHEMBL4213802
SMILES: CC(C(=O)N[C@H]1CC(=O)OC1O)n1c(=O)c(NC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)cn(C)c1=O
InChI Key: InChIKey=VOVIDOXRASTPAZ-DNUCUXLKSA-N
Data: 4 IC50
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 |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Caspase (Homo sapiens (Human)) | BDBM50453053 (CHEMBL4213802) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem | Article PubMed | n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
Nestl� Skin Health R&D Curated by ChEMBL | Assay Description Inhibition of human recombinant caspase-1 using AC-WEHD-AMC as substrate at Km after 20 mins by fluorescence assay | J Med Chem 61: 4030-4051 (2018) Article DOI: 10.1021/acs.jmedchem.8b00067 BindingDB Entry DOI: 10.7270/Q2FR006X | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Caspase (Homo sapiens (Human)) | BDBM50453053 (CHEMBL4213802) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem | Article PubMed | n/a | n/a | 32 | n/a | n/a | n/a | n/a | n/a | n/a |
Nestl� Skin Health R&D Curated by ChEMBL | Assay Description Inhibition of human recombinant caspase-1 using AC-WEHD-AMC as substrate at 20 times Km after 20 mins by fluorescence assay | J Med Chem 61: 4030-4051 (2018) Article DOI: 10.1021/acs.jmedchem.8b00067 BindingDB Entry DOI: 10.7270/Q2FR006X | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Caspase (Homo sapiens (Human)) | BDBM50453053 (CHEMBL4213802) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem | Article PubMed | n/a | n/a | 48 | n/a | n/a | n/a | n/a | n/a | n/a |
Nestl� Skin Health R&D Curated by ChEMBL | Assay Description Inhibition of caspase-1 in human THP1 cells assessed as decrease in LPS-induced IL-1beta secretion after overnight incubation by sandwich immunoassay | J Med Chem 61: 4030-4051 (2018) Article DOI: 10.1021/acs.jmedchem.8b00067 BindingDB Entry DOI: 10.7270/Q2FR006X | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Caspase (Homo sapiens (Human)) | BDBM50453053 (CHEMBL4213802) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem | Article PubMed | n/a | n/a | 5.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Nestl� Skin Health R&D Curated by ChEMBL | Assay Description Inhibition of human recombinant caspase-1 using AC-WEHD-AMC as substrate at Km after 20 mins by fluorescence assay | J Med Chem 61: 4030-4051 (2018) Article DOI: 10.1021/acs.jmedchem.8b00067 BindingDB Entry DOI: 10.7270/Q2FR006X | |||||||||||
More data for this Ligand-Target Pair |