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BDBM17974

E3L000281

Internal ID: BDB000281

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB000281/BDB000281.sdf

Basic Properties

Compound ID

E3L000281

Internal ID

BDB000281

Molecular formula

C19H25N5O3

Molecular weight

371.441000

Exact mass

371.195740

XLogP

2.0208

TPSA

116.5900

HBA / HBD

7 / 2

Rotatable bonds

Heavy atoms / rings

27 / 3

Activity summary

IC50 unknown 125.00000000 nM
3 activity record(s) imported

InChIKey

BIRFZNWWCAWOJS-LLVKDONJSA-N

SMILES

CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)[C@@H](C)O2

Aliases

BDBM17974 (preferred) (2R)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one (source_name) BDBM17974 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
P00797	REN Renin	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM17974	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM17974	Open	-	10.1016/j.bmc.2007.05.069; 10.1016/j.ab.2006.10.017; 10.1016/j.bmcl.2013.08.030 PMID: 17574423; 17113558; 24054120
PubChem	CID23647875	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)[C@@H](C)O2	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000281/BDB000281.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000281/BDB000281.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000281/BDB000281.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000281/BDB000281.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000281/BDB000281.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM17974	IC50	132 nM	Moderate	DOI: 10.1016/j.bmcl.2013.08.030 PMID: 24054120	1
Renin P00797 E3 ligase component	BindingDB:BDBM17974	IC50	132 nM	Moderate	DOI: 10.1016/j.ab.2006.10.017 PMID: 17113558	1
Renin P00797 E3 ligase component	BindingDB:BDBM17974	IC50	125 nM	Moderate	DOI: 10.1016/j.bmc.2007.05.069 PMID: 17574423	1