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BDBM17996

E3L000303

Internal ID: BDB000303

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB000303/BDB000303.sdf

Basic Properties

Compound ID

E3L000303

Internal ID

BDB000303

Molecular formula

C25H28N6O3

Molecular weight

460.538000

Exact mass

460.222289

XLogP

2.6473

TPSA

136.4600

HBA / HBD

7 / 3

Rotatable bonds

Heavy atoms / rings

34 / 4

Activity summary

IC50 unknown 0.80000000 nM
2 activity record(s) imported

InChIKey

UQHQDWYHACOCCN-VWLOTQADSA-N

SMILES

CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)[C@](C)(c1ccccc1)O2

Aliases

BDBM17996 (preferred) N-{2-[(2S)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-methyl-3-oxo-2-phenyl-3,4-dihydro-2H-1,4-benzoxazin-4-yl]ethyl}acetamide (source_name) BDBM17996 (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:BDBM17996	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM17996	Open	-	10.1016/j.bmc.2007.05.069; 10.1021/jm901885s PMID: 17574423; 20731374
PubChem	CID23647893	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(CCNC(C)=O)C(=O)[C@](C)(c1ccccc1)O2	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000303/BDB000303.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000303/BDB000303.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000303/BDB000303.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000303/BDB000303.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000303/BDB000303.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM17996	IC50	0.8 nM	Very high	DOI: 10.1016/j.bmc.2007.05.069 PMID: 17574423	1
Renin P00797 E3 ligase component	BindingDB:BDBM17996	IC50	0.8 nM	Very high	DOI: 10.1021/jm901885s PMID: 20731374	1