E3Docker 2.0

BDBM50230366

E3L049043

Internal ID: BDB049043

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB049043/BDB049043.sdf

Basic Properties

Compound ID

E3L049043

Internal ID

BDB049043

Molecular formula

C33H56N4O8

Molecular weight

636.831000

Exact mass

636.409815

XLogP

0.2633

TPSA

214.4700

HBA / HBD

9 / 9

Rotatable bonds

Heavy atoms / rings

45 / 2

Activity summary

IC50 unknown 120.00000000 nM
2 activity record(s) imported

InChIKey

IKAWNXSCDNJDJY-WXMZZAACSA-N

SMILES

CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO

Aliases

BDBM50230366 (preferred) BDBM50230366 (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:BDBM50230366	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50230366	Open	-	10.1021/jm00081a019 PMID: 1738148

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049043/BDB049043.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049043/BDB049043.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049043/BDB049043.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049043/BDB049043.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049043/BDB049043.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50230366	IC50	420 nM	Moderate	DOI: 10.1021/jm00081a019 PMID: 1738148	1
Renin P00797 E3 ligase component	BindingDB:BDBM50230366	IC50	120 nM	Moderate	DOI: 10.1021/jm00081a019 PMID: 1738148	1