BDBM50007789 CHEMBL1173044::GRL-0667::N-(2H-1,3-benzodioxol-5-ylmethyl)-1-[(1R)-1-(naphthalen-1-yl)ethyl]piperidine-4-carboxamide (I-3)::med.21724, Compound 165
SMILES: C[C@@H](N1CCC(CC1)C(=O)NCc1ccc2OCOc2c1)c1cccc2ccccc12
InChI Key: InChIKey=IVXBCFLWMPMSAP-GOSISDBHSA-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 |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
SARS Coronavirus Coronavirus Papain-Like Protease (Human SARS coronavirus (SARS-CoV)) | BDBM50007789 (CHEMBL1173044 | GRL-0667 | N-(2H-1,3-benzodioxol-5...) | PDB MMDB B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Similars | PDB Article PubMed | n/a | n/a | 980 | n/a | n/a | n/a | n/a | 7.5 | n/a |
University of Illinois at Chicago | Assay Description done in a single pass in black 384-well plates (Matrix Technologies). The SARS-PLpro enzyme (20 nM final concentration) was prepared in an assay buff... | ACS Chem Biol 10: 1456-65 (2015) Article DOI: 10.1021/cb500917m BindingDB Entry DOI: 10.7270/Q2086426 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
MERS-CoV papain-like protease (MERS-PLpro) (Middle East respiratory syndrome coronavirus (Viru...) | BDBM50007789 (CHEMBL1173044 | GRL-0667 | N-(2H-1,3-benzodioxol-5...) | PDB UniProtKB/TrEMBL GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | 7.5 | n/a |
University of Illinois at Chicago | Assay Description The fluorogenic substrate used in this study was ubiquitin-AMC (Boston Biochem). All assays were performed in 384-well black plates (Corning) in a to... | ACS Chem Biol 10: 1456-65 (2015) Article DOI: 10.1021/cb500917m BindingDB Entry DOI: 10.7270/Q2086426 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
SARS Coronavirus Coronavirus Papain-Like Protease (Human SARS coronavirus (SARS-CoV)) | BDBM50007789 (CHEMBL1173044 | GRL-0667 | N-(2H-1,3-benzodioxol-5...) | PDB MMDB B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Similars | PDB Article PubMed | n/a | n/a | 1.20E+3 | n/a | n/a | n/a | n/a | 7.5 | n/a |
University of Illinois at Chicago | Assay Description The fluorogenic substrate used in this study was ubiquitin-AMC (Boston Biochem). All assays were performed in 384-well black plates (Corning) in a to... | ACS Chem Biol 10: 1456-65 (2015) Article DOI: 10.1021/cb500917m BindingDB Entry DOI: 10.7270/Q2086426 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
NS3 serine protease (NS3) (Hepatitis C Virus (Virus)) | BDBM50007789 (CHEMBL1173044 | GRL-0667 | N-(2H-1,3-benzodioxol-5...) | PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | 7.5 | n/a |
University of Illinois at Chicago | Assay Description The fluorogenic substrate used in this study was ubiquitin-AMC (Boston Biochem). All assays were performed in 384-well black plates (Corning) in a to... | ACS Chem Biol 10: 1456-65 (2015) Article DOI: 10.1021/cb500917m BindingDB Entry DOI: 10.7270/Q2086426 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Papain-like protease (PLpro) (Human SARS coronavirus (SARS-CoV)) | BDBM50007789 (CHEMBL1173044 | GRL-0667 | N-(2H-1,3-benzodioxol-5...) | PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Similars | PDB Article PubMed | n/a | n/a | 320 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bonn | Assay Description This is a review article. | Med Res Rev (2020) Article DOI: 10.1002/med.21724 BindingDB Entry DOI: 10.7270/Q2JS9ST6 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Ubiquitin carboxyl-terminal hydrolase 8 (Homo sapiens (Human)) | BDBM50007789 (CHEMBL1173044 | GRL-0667 | N-(2H-1,3-benzodioxol-5...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University Curated by ChEMBL | Assay Description Inhibition of human USP8 using Ub-rhodamine 110 as substrate | J Med Chem 57: 2393-412 (2014) Article DOI: 10.1021/jm401712t BindingDB Entry DOI: 10.7270/Q2KK9DBM | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Ubiquitin carboxyl-terminal hydrolase 21 (Homo sapiens (Human)) | BDBM50007789 (CHEMBL1173044 | GRL-0667 | N-(2H-1,3-benzodioxol-5...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | >3.10E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University Curated by ChEMBL | Assay Description Inhibition of human USP21 using Ub-rhodamine 110 as substrate | J Med Chem 57: 2393-412 (2014) Article DOI: 10.1021/jm401712t BindingDB Entry DOI: 10.7270/Q2KK9DBM | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Replicase polyprotein 1a (Human coronavirus NL63) | BDBM50007789 (CHEMBL1173044 | GRL-0667 | N-(2H-1,3-benzodioxol-5...) | PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | 1.80E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University Curated by ChEMBL | Assay Description Inhibition of human coronavirus NL63 PLP2 (amino acids 1565 to 1894) expressed in Escherichia coli BL21 (DE3) cells assessed as reduction of AMC rele... | J Med Chem 57: 2393-412 (2014) Article DOI: 10.1021/jm401712t BindingDB Entry DOI: 10.7270/Q2KK9DBM | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Dihydroorotase (PyrC) (Bacillus anthracis (Firmicute)) | BDBM50007789 (CHEMBL1173044 | GRL-0667 | N-(2H-1,3-benzodioxol-5...) | PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | 7.5 | n/a |
University of Illinois at Chicago | Assay Description The fluorogenic substrate used in this study was ubiquitin-AMC (Boston Biochem). All assays were performed in 384-well black plates (Corning) in a to... | ACS Chem Biol 10: 1456-65 (2015) Article DOI: 10.1021/cb500917m BindingDB Entry DOI: 10.7270/Q2086426 | |||||||||||
More data for this Ligand-Target Pair |