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BDBM17974 (2R)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one::1,4-benzoxazin-3-one, 11::diaminopyrimidine renin inhibitor compound, 5

SMILES: CCc1nc(N)nc(N)c1-c1ccc2O[C@H](C)C(=O)N(CCCOC)c2c1

InChI Key: InChIKey=BIRFZNWWCAWOJS-LDGXTIHJNA-N

Data: 3 IC50  1 ITC

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 17974   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Renin


(Homo sapiens (Human))
BDBM17974
PNG
((2R)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-me...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc2O[C@H](C)C(=O)N(CCCOC)c2c1
Show InChI InChI=1/C19H25N5O3/c1-4-13-16(17(20)23-19(21)22-13)12-6-7-15-14(10-12)24(8-5-9-26-3)18(25)11(2)27-15/h6-7,10-11H,4-5,8-9H2,1-3H3,(H4,20,21,22,23)/t11-/s2
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MMDB

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PC sid
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Similars

Article
PubMed
n/an/a 132n/an/an/an/a7.422



Pfizer Inc



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
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM17974
PNG
((2R)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-me...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc2O[C@H](C)C(=O)N(CCCOC)c2c1
Show InChI InChI=1/C19H25N5O3/c1-4-13-16(17(20)23-19(21)22-13)12-6-7-15-14(10-12)24(8-5-9-26-3)18(25)11(2)27-15/h6-7,10-11H,4-5,8-9H2,1-3H3,(H4,20,21,22,23)/t11-/s2
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PC sid
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Article
PubMed
n/an/a 132n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of renin (unknown origin)


Bioorg Med Chem Lett 23: 5992-6000 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.030
BindingDB Entry DOI: 10.7270/Q21C1ZB5
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM17974
PNG
((2R)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-me...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc2O[C@H](C)C(=O)N(CCCOC)c2c1
Show InChI InChI=1/C19H25N5O3/c1-4-13-16(17(20)23-19(21)22-13)12-6-7-15-14(10-12)24(8-5-9-26-3)18(25)11(2)27-15/h6-7,10-11H,4-5,8-9H2,1-3H3,(H4,20,21,22,23)/t11-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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DrugBank
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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 125n/an/an/an/a7.422



Pfizer Inc



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 15: 5912-49 (2007)


Article DOI: 10.1016/j.bmc.2007.05.069
BindingDB Entry DOI: 10.7270/Q2FX77QX
More data for this
Ligand-Target Pair
3D
3D Structure (docked)

Activity Spreadsheet -- ITC Data from BindingDB

Found 1 hit for monomerid = 17974
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kcal/mole
-TΔS°
kcal/mole
ΔH°
kcal/mole
log KpHTemp
°C
BDBM17974
JPEG
((2R)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-me...)
Renin

(Homo sapiens (Human))
PC cid
PC sid
GoogleScholar
PDB
-9.274.01-13.36.75728



Pfizer Inc





Anal Biochem 360: 30-40 (2007)