BDBM18036 5-(4-{[(3,5-difluorophenyl)methyl]amino}phenyl)-6-ethylpyrimidine-2,4-diamine::diaminopyrimidine renin inhibitor compound, 1

SMILES CCc1nc(N)nc(N)c1-c1ccc(NCc2cc(F)cc(F)c2)cc1

InChI Key InChIKey=SRRWXMSVQYQCRX-UHFFFAOYSA-N

Data  4 IC50  1 ITC

PDB links: 2 PDB IDs match this monomer.

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 18036   

TargetRenin(Human)
Pfizer

LigandPNGBDBM18036(5-(4-{[(3,5-difluorophenyl)methyl]amino}phenyl)-6-...)
Affinity DataIC50:  6.56E+3nMpH: 7.4 T: 22°CAssay Description:The renin assay utilized a tandem Green Flourescent Protein (tGFP) substrate that was hydrolyzed by human rennin. The tGFP substrate contained a nine...More data for this Ligand-Target Pair
TargetRenin(Human)
Pfizer

LigandPNGBDBM18036(5-(4-{[(3,5-difluorophenyl)methyl]amino}phenyl)-6-...)
Affinity DataIC50:  4.00E+3nMAssay Description:Inhibition of recombinant human renin expressed in CHOK1 cells by fluorescence GTP assayMore data for this Ligand-Target Pair
TargetRenin(Human)
Pfizer

LigandPNGBDBM18036(5-(4-{[(3,5-difluorophenyl)methyl]amino}phenyl)-6-...)
Affinity DataIC50:  6.60E+3nMAssay Description:Inhibition of renin (unknown origin)More data for this Ligand-Target Pair
TargetRenin(Human)
Pfizer

LigandPNGBDBM18036(5-(4-{[(3,5-difluorophenyl)methyl]amino}phenyl)-6-...)
Affinity DataIC50:  4.00E+3nMAssay Description:Inhibition of human recombinant renin in bufferMore data for this Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB

Found 1 hit for monomerid = 18036   

CellPNGBDBM18036(5-(4-{[(3,5-difluorophenyl)methyl]amino}phenyl)-6-...)
Pfizer

SyringeRenin(Human)
ITC DataΔG°: -7.49kcal/mole −TΔS°: 2.00kcal/mole ΔH°: -9.48kcal/mole logk: 2.80E+5
pH: 7.0 T: 28.00°C