E3Docker 2.0

BDBM50014079

E3L043819

Internal ID: BDB043819

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB043819/BDB043819.sdf

Basic Properties

Compound ID

E3L043819

Internal ID

BDB043819

Molecular formula

C34H50N6O7

Molecular weight

654.809000

Exact mass

654.374098

XLogP

1.7935

TPSA

177.1900

HBA / HBD

8 / 5

Rotatable bonds

Heavy atoms / rings

47 / 4

Activity summary

IC50 unknown 0.85000000 nM
2 activity record(s) imported

InChIKey

XRWIXYJMRXSNIB-GXPIJPPGSA-N

SMILES

CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](CC(=O)N(C)CCO)Cc2ccccc2)OC1=O

Aliases

BDBM50014079 (preferred) BDBM50014079 (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:BDBM50014079	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50014079	Open	-	10.1021/jm00169a024 PMID: 2194033

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](CC(=O)N(C)CCO)Cc2ccccc2)OC1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043819/BDB043819.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043819/BDB043819.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043819/BDB043819.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043819/BDB043819.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043819/BDB043819.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50014079	IC50	2.5 nM	Very high	DOI: 10.1021/jm00169a024 PMID: 2194033	1
Renin P00797 E3 ligase component	BindingDB:BDBM50014079	IC50	0.85 nM	Very high	DOI: 10.1021/jm00169a024 PMID: 2194033	1