E3Docker 2.0

Leu-Leu-Val-Phe-OCH3

E3L044584

Internal ID: BDB044584

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB044584/BDB044584.sdf

Basic Properties

Compound ID

E3L044584

Internal ID

BDB044584

Molecular formula

C27H44N4O5

Molecular weight

504.672000

Exact mass

504.331171

XLogP

1.9320

TPSA

139.6200

HBA / HBD

6 / 4

Rotatable bonds

Heavy atoms / rings

36 / 1

Activity summary

Ki unknown 500000.00000000 nM
4 activity record(s) imported

InChIKey

CFEXIQJRXNWVLU-MLCQCVOFSA-N

SMILES

COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C)C(C)C

Aliases

BDBM50027897 (preferred) Leu-Leu-Val-Phe-OCH3 (source_name) BDBM50027897 (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:BDBM50027897	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50027897	Open	-	10.1021/jm00376a023; 10.1021/jm00180a017; 10.1021/jm00347a024 PMID: 6384520; 6993683; 7045370
PubChem	CID13334744	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C)C(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044584/BDB044584.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044584/BDB044584.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044584/BDB044584.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044584/BDB044584.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044584/BDB044584.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50027897	Ki	1140000 nM	Low	DOI: 10.1021/jm00180a017 PMID: 6993683	1
Renin P00797 E3 ligase component	BindingDB:BDBM50027897	Ki	1140000 nM	Low	DOI: 10.1021/jm00376a023 PMID: 6384520	1
Renin P00797 E3 ligase component	BindingDB:BDBM50027897	Ki	500000 nM	Low	DOI: 10.1021/jm00376a023 PMID: 6384520	1
Renin P00797 E3 ligase component	BindingDB:BDBM50027897	Ki	1140000 nM	Low	DOI: 10.1021/jm00347a024 PMID: 7045370	1