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BDBM17980 1,4-benzoxazin-3-one, 17::6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one::diaminopyrimidine renin inhibitor compound, 8

SMILES: CCc1nc(N)nc(N)c1-c1ccc2OC(C(=O)N(CCCOC)c2c1)c1cc(F)cc(F)c1

InChI Key: InChIKey=KHZQOXQOUCGGGA-UHFFFAOYNA-N

Data: 2 IC50  1 ITC

PDB links: 1 PDB ID matches this monomer.

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 2 hits for monomerid = 17980   
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))
BDBM17980
PNG
(1,4-benzoxazin-3-one, 17 | 6-(2,4-diamino-6-ethylp...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc2OC(C(=O)N(CCCOC)c2c1)c1cc(F)cc(F)c1
Show InChI InChI=1/C24H25F2N5O3/c1-3-17-20(22(27)30-24(28)29-17)13-5-6-19-18(11-13)31(7-4-8-33-2)23(32)21(34-19)14-9-15(25)12-16(26)10-14/h5-6,9-12,21H,3-4,7-8H2,1-2H3,(H4,27,28,29,30)
PDB
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
MMDB
PC cid
PC sid
PDB
UniChem

Similars

MMDB
PDB
Article
PubMed
n/an/a 95n/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 (crystal)
Renin


(Homo sapiens (Human))
BDBM17980
PNG
(1,4-benzoxazin-3-one, 17 | 6-(2,4-diamino-6-ethylp...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc2OC(C(=O)N(CCCOC)c2c1)c1cc(F)cc(F)c1
Show InChI InChI=1/C24H25F2N5O3/c1-3-17-20(22(27)30-24(28)29-17)13-5-6-19-18(11-13)31(7-4-8-33-2)23(32)21(34-19)14-9-15(25)12-16(26)10-14/h5-6,9-12,21H,3-4,7-8H2,1-2H3,(H4,27,28,29,30)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
MMDB
PC cid
PC sid
PDB
UniChem

Similars

MMDB
PDB
Article
PubMed
n/an/a 95n/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 (crystal)

Activity Spreadsheet -- ITC Data from BindingDB

Found 1 hit for monomerid = 17980
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kcal/mole
-TΔS°
kcal/mole
ΔH°
kcal/mole
log KpHTemp
°C
BDBM17980
JPEG
(1,4-benzoxazin-3-one, 17 | 6-(2,4-diamino-6-ethylp...)
Renin

(Homo sapiens (Human))
MMDB
PC cid
PC sid
PDB
GoogleScholar
PDB
-8.76-1.96-6.796.37728



Pfizer Inc





Anal Biochem 360: 30-40 (2007)