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BDBM50348983

E3L053485

Internal ID: BDB053485

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB053485/BDB053485.sdf

Basic Properties

Compound ID

E3L053485

Internal ID

BDB053485

Molecular formula

C32H57N3O6

Molecular weight

579.823000

Exact mass

579.424737

XLogP

3.9443

TPSA

132.1400

HBA / HBD

7 / 4

Rotatable bonds

Heavy atoms / rings

41 / 1

Activity summary

IC50 unknown 2.17000000 nM
1 activity record(s) imported

InChIKey

VSBSCKNOROKSAX-LJWNLINESA-N

SMILES

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

Aliases

BDBM50348983 (preferred) (2S,4S,5S,7S)-N-(3-acetamido-2,2-dimethylpropyl)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide (source_name) BDBM50348983 (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:BDBM50348983	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50348983	Open	-	10.1016/j.bmc.2011.05.059 PMID: 21708467
PubChem	CID56670001	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)NCC(C)(C)CNC(C)=O)C(C)C)C(C)C)ccc1OC	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053485/BDB053485.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053485/BDB053485.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053485/BDB053485.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB053485/BDB053485.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB053485/BDB053485.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50348983	IC50	2.17 nM	Very high	DOI: 10.1016/j.bmc.2011.05.059 PMID: 21708467	1