E3Docker 2.0

BDBM50016026

E3L043886

Internal ID: BDB043886

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB043886/BDB043886.sdf

Basic Properties

Compound ID

E3L043886

Internal ID

BDB043886

Molecular formula

C44H61N5O7

Molecular weight

772.000000

Exact mass

771.457099

XLogP

4.9791

TPSA

174.9600

HBA / HBD

7 / 6

Rotatable bonds

Heavy atoms / rings

56 / 3

Activity summary

Ki unknown 43.00000000 nM
2 activity record(s) imported

InChIKey

QXGXNYQUGYTYEY-HAFAKCMCSA-N

SMILES

CC(C)C[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1

Aliases

BDBM50016026 (preferred) BDBM50016026 (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:BDBM50016026	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50016026	Open	-	10.1021/jm00150a001; 10.1021/jm00164a058 PMID: 3906130; 2405159

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)C[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043886/BDB043886.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043886/BDB043886.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043886/BDB043886.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043886/BDB043886.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043886/BDB043886.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50016026	IC50	150 nM	Moderate	DOI: 10.1021/jm00164a058 PMID: 2405159	1
Renin P00797 E3 ligase component	BindingDB:BDBM50016026	Ki	43 nM	High	DOI: 10.1021/jm00150a001 PMID: 3906130	1