BDBM18037 6-ethyl-2,4-diaminopyrimidine-based compound, 5::6-ethyl-5-[1-(3-methoxypropyl)-1,2,3,4-tetrahydroquinolin-7-yl]pyrimidine-2,4-diamine::diaminopyrimidine renin inhibitor compound, 2
SMILES: CCc1nc(N)nc(N)c1-c1ccc2CCCN(CCCOC)c2c1
InChI Key: InChIKey=AYPFLXLPOWWLSY-UHFFFAOYSA-N
PDB links: 2 PDB IDs contain this monomer as substructures. 2 PDB IDs contain inhibitors having a similarity of 90% to this monomer.
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)) | BDBM18037 (6-ethyl-2,4-diaminopyrimidine-based compound, 5 | ...) | 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 | 650 | 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... | Bioorg Med Chem Lett 17: 3575-80 (2007) Article DOI: 10.1016/j.bmcl.2007.04.052 BindingDB Entry DOI: 10.7270/Q2B56H0X | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (docked) | ||||||||||||
Renin (Homo sapiens (Human)) | BDBM18037 (6-ethyl-2,4-diaminopyrimidine-based compound, 5 | ...) | 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 | 512 | n/a | n/a | n/a | n/a | n/a | n/a |
BioLeap, Inc., 6350 Quadrangle Drive, Suite 110, Chapel Hill, NC 27517, United States. Electronic address: isclou@gmail.com. Curated by ChEMBL | Assay Description Inhibition of recombinant human renin using 5-FAM/QXL 520 as substrate pretreated for 30 mins followed by substrate addition measured at 1 min interv... | Bioorg Med Chem 25: 3947-3963 (2017) Article DOI: 10.1016/j.bmc.2017.05.032 BindingDB Entry DOI: 10.7270/Q2X63QD8 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (docked) | ||||||||||||
Renin (Homo sapiens (Human)) | BDBM18037 (6-ethyl-2,4-diaminopyrimidine-based compound, 5 | ...) | 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 | 650 | 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 (docked) | ||||||||||||
Renin (Homo sapiens (Human)) | BDBM18037 (6-ethyl-2,4-diaminopyrimidine-based compound, 5 | ...) | 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 | 691 | 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 (docked) |
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 |
---|---|---|---|---|---|---|---|---|---|---|
BDBM18037 (6-ethyl-2,4-diaminopyrimidine-based compound, 5 | ...) | Renin (Homo sapiens (Human)) | PC cid PC sid | DrugBank GoogleScholar KEGG PDB | -8.62 | 5.86 | -14.5 | 6.27 | 7 | 28 | |
Pfizer | Anal Biochem 360: 30-40 (2007) |