E3Docker 2.0

< Back to small molecule database

BDBM18344

E3L000421

Internal ID: BDB000421

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB000421/BDB000421.sdf

Basic Properties

Compound ID

E3L000421

Internal ID

BDB000421

Molecular formula

C33H59N3O6

Molecular weight

593.850000

Exact mass

593.440387

XLogP

3.8928

TPSA

115.5100

HBA / HBD

8 / 3

Rotatable bonds

Heavy atoms / rings

42 / 2

Activity summary

IC50 unknown 0.60000000 nM
1 activity record(s) imported

InChIKey

ZYTAQNNNERNCLD-DZUOILHNSA-N

SMILES

COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)N2CCOCC2)C(C)C)C(C)C)ccc1OC

Aliases

BDBM18344 (preferred) (2S,4S,5S,7S)-5-amino-4-hydroxy-7-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-8-methyl-N-[2-methyl-2-(morpholin-4-yl)propyl]-2-(propan-2-yl)nonanamide (source_name) BDBM18344 (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:BDBM18344	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM18344	Open	-	10.1021/jm070316i PMID: 17824680
PubChem	CID23626755	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)N2CCOCC2)C(C)C)C(C)C)ccc1OC	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000421/BDB000421.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000421/BDB000421.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000421/BDB000421.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000421/BDB000421.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000421/BDB000421.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM18344	IC50	0.6 nM	Very high	DOI: 10.1021/jm070316i PMID: 17824680	1