BDBM18041 N-[2-({2-amino-6-ethyl-5-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl]pyrimidin-4-yl}amino)ethyl]naphthalene-2-sulfonamide::diaminopyrimidine renin inhibitor compound, 11
SMILES: CCc1nc(N)nc(NCCNS(=O)(=O)c2ccc3ccccc3c2)c1-c1ccc2OC(C)(C)C(=O)N(CCCOC)c2c1
InChI Key: InChIKey=RRWBDAPAGFVYPT-UHFFFAOYSA-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 |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Renin (Homo sapiens (Human)) | BDBM18041 (N-[2-({2-amino-6-ethyl-5-[4-(3-methoxypropyl)-2,2-...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Similars | MMDB PDB Article PubMed | n/a | n/a | 27 | n/a | n/a | n/a | n/a | 7.4 | 22 |
Pfizer | Assay Description The renin assay utilized a tandem Green Flourescent Protein (tGFP) substrate that was hydrolyzed by human rennin. The tGFP substrate contained a nine... | Anal Biochem 360: 30-40 (2007) Article DOI: 10.1016/j.ab.2006.10.017 BindingDB Entry DOI: 10.7270/Q22N50HD | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Renin (Homo sapiens (Human)) | BDBM18041 (N-[2-({2-amino-6-ethyl-5-[4-(3-methoxypropyl)-2,2-...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Similars | MMDB PDB Article PubMed | n/a | n/a | 27 | n/a | n/a | n/a | n/a | n/a | n/a |
Gyeongsang National University (GNU) Curated by ChEMBL | Assay Description Inhibition of human renin | Eur J Med Chem 46: 2469-76 (2011) Article DOI: 10.1016/j.ejmech.2011.03.035 BindingDB Entry DOI: 10.7270/Q2GM87NM | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Renin (Homo sapiens (Human)) | BDBM18041 (N-[2-({2-amino-6-ethyl-5-[4-(3-methoxypropyl)-2,2-...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Similars | MMDB PDB Article PubMed | n/a | n/a | n/a | 79 | n/a | n/a | n/a | n/a | n/a |
Novartis Pharmaceuticals Corp Curated by ChEMBL | Assay Description Binding affinity to human recombinant renin by isothermal titration calorimetry | 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 (crystal) | ||||||||||||
Renin (Homo sapiens (Human)) | BDBM18041 (N-[2-({2-amino-6-ethyl-5-[4-(3-methoxypropyl)-2,2-...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Similars | MMDB PDB Article PubMed | n/a | n/a | 27 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Pharmaceuticals Corp Curated by ChEMBL | Assay Description Inhibition of human recombinant renin in buffer | 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 (crystal) |
Cell (A) | Syringe (B) | Cell Links | Syringe Links | Cell + Syr Links | ΔG° kcal/mole | -TΔS° kcal/mole | ΔH° kcal/mole | log K | pH | Temp °C |
---|---|---|---|---|---|---|---|---|---|---|
BDBM18041 (N-[2-({2-amino-6-ethyl-5-[4-(3-methoxypropyl)-2,2-...) | Renin (Homo sapiens (Human)) | MMDB PC cid PC sid PDB | DrugBank GoogleScholar KEGG PDB | -9.76 | -0.432 | -9.33 | 6.10 | 7 | 28 | |
Pfizer | Anal Biochem 360: 30-40 (2007) |