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BDBM18328

E3L000405

Internal ID: BDB000405

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB000405/BDB000405.sdf

Basic Properties

Compound ID

E3L000405

Internal ID

BDB000405

Molecular formula

C29H51N3O6

Molecular weight

537.742000

Exact mass

537.377786

XLogP

3.0459

TPSA

146.1300

HBA / HBD

7 / 4

Rotatable bonds

Heavy atoms / rings

38 / 1

Activity summary

IC50 unknown 13.00000000 nM
1 activity record(s) imported

InChIKey

ACXRTNMTDZVPHF-ZJZGAYNASA-N

SMILES

COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC

Aliases

BDBM18328 (preferred) (2S,4S,5S,7S)-5-amino-N-(1-amino-2-methyl-1-oxopropan-2-yl)-4-hydroxy-2-isopropyl-7-(4-methoxy-3-(3-methoxypropoxy)benzyl)-8-methylnonanamide (source_name) BDBM18328 (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:BDBM18328	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM18328	Open	-	10.1021/jm070316i PMID: 17824680
PubChem	CID23626425	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000405/BDB000405.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000405/BDB000405.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000405/BDB000405.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000405/BDB000405.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000405/BDB000405.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM18328	IC50	13 nM	High	DOI: 10.1021/jm070316i PMID: 17824680	1