BDBM50305452 CHEMBL591578::methyl 2-((R)-(3-chlorophenyl)((R)-1-((S)-1-cyclohexyl-3-(methylamino)propan-2-ylcarbamoyl)piperidin-3-yl)methoxy)ethylcarbamate
SMILES: CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@H](C1)[C@@H](OCCNC(=O)OC)c1cccc(Cl)c1
InChI Key: InChIKey=JQRFWBUMHAMLAJ-VJTSUQJLSA-N
Data: 6 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 |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Renin (Homo sapiens (Human)) | BDBM50305452 (CHEMBL591578 | methyl 2-((R)-(3-chlorophenyl)((R)-...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 0.480 | n/a | n/a | n/a | n/a | n/a | n/a |
Vitae Pharmaceuticals Curated by ChEMBL | Assay Description Inhibition of trypsin-activated human recombinant renin | Bioorg Med Chem Lett 20: 694-9 (2010) Article DOI: 10.1016/j.bmcl.2009.11.066 BindingDB Entry DOI: 10.7270/Q24Q7V20 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (docked) | ||||||||||||
Renin (Homo sapiens (Human)) | BDBM50305452 (CHEMBL591578 | methyl 2-((R)-(3-chlorophenyl)((R)-...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 0.820 | n/a | n/a | n/a | n/a | n/a | n/a |
Vitae Pharmaceuticals Curated by ChEMBL | Assay Description Inhibition of human recombinant renin assessed as decrease in plasma renin activity by competitive radioimmunoassay in presence of human plasma | Bioorg Med Chem Lett 20: 694-9 (2010) Article DOI: 10.1016/j.bmcl.2009.11.066 BindingDB Entry DOI: 10.7270/Q24Q7V20 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (docked) | ||||||||||||
Renin (Homo sapiens (Human)) | BDBM50305452 (CHEMBL591578 | methyl 2-((R)-(3-chlorophenyl)((R)-...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 0.480 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA Curated by ChEMBL | Assay Description Inhibition of human recombinant renin using DABCYL-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate for 60 mins by fluorimetry | ACS Med Chem Lett 2: 747-751 (2011) Article DOI: 10.1021/ml200137x BindingDB Entry DOI: 10.7270/Q2FT8N2Q | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (docked) | ||||||||||||
Cytochrome P450 3A4 (Homo sapiens (Human)) | BDBM50305452 (CHEMBL591578 | methyl 2-((R)-(3-chlorophenyl)((R)-...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 4.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA Curated by ChEMBL | Assay Description Inhibition of CYP3A4 using testosterone as substrate in human liver microsome for 20 mins by HPLC analysis | ACS Med Chem Lett 2: 747-751 (2011) Article DOI: 10.1021/ml200137x BindingDB Entry DOI: 10.7270/Q2FT8N2Q | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Renin (Homo sapiens (Human)) | BDBM50305452 (CHEMBL591578 | methyl 2-((R)-(3-chlorophenyl)((R)-...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 0.820 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA Curated by ChEMBL | Assay Description Inhibition of renin in human plasma assessed as formation of angiotensin1 product after 90 mins by competitive radioimmunoassay | ACS Med Chem Lett 2: 747-751 (2011) Article DOI: 10.1021/ml200137x BindingDB Entry DOI: 10.7270/Q2FT8N2Q | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (docked) | ||||||||||||
Renin (Homo sapiens (Human)) | BDBM50305452 (CHEMBL591578 | methyl 2-((R)-(3-chlorophenyl)((R)-...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 0.800 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Pharmaceuticals Corp Curated by ChEMBL | Assay Description Inhibition of renin in plasma | J Med Chem 53: 7490-520 (2010) Article DOI: 10.1021/jm901885s BindingDB Entry DOI: 10.7270/Q2S75GKG | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (docked) |