BDBM18040 4-amino-N-{2-[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]phenyl}-3-methoxybenzamide::diaminopyrimidine renin inhibitor compound, 9
SMILES: CCc1nc(N)nc(NCCc2ccccc2NC(=O)c2ccc(N)c(OC)c2)c1-c1ccc2OC(C)(C)C(=O)N(CCCOC)c2c1
InChI Key: InChIKey=SQXBOADNRXSHPF-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)) | BDBM18040 (4-amino-N-{2-[2-({2-amino-6-ethyl-5-[4-(3-methoxyp...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 336 | 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 | |||||||||||||
Renin (Homo sapiens (Human)) | BDBM18040 (4-amino-N-{2-[2-({2-amino-6-ethyl-5-[4-(3-methoxyp...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | n/a | 270 | 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 | |||||||||||||
Renin (Homo sapiens (Human)) | BDBM18040 (4-amino-N-{2-[2-({2-amino-6-ethyl-5-[4-(3-methoxyp...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 340 | 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 |
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 |
---|---|---|---|---|---|---|---|---|---|---|
BDBM18040 (4-amino-N-{2-[2-({2-amino-6-ethyl-5-[4-(3-methoxyp...) | Renin (Homo sapiens (Human)) | PC cid PC sid | DrugBank GoogleScholar KEGG PDB | -9.03 | -6.93 | -2.10 | 6.57 | 7 | 28 | |
Pfizer | Anal Biochem 360: 30-40 (2007) |