E3Docker 2.0

BDBM50011227

E3L043666

Internal ID: BDB043666

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB043666/BDB043666.sdf

Basic Properties

Compound ID

E3L043666

Internal ID

BDB043666

Molecular formula

C36H50N4O7S

Molecular weight

682.884000

Exact mass

682.340021

XLogP

3.5400

TPSA

137.5100

HBA / HBD

8 / 3

Rotatable bonds

Heavy atoms / rings

48 / 5

Activity summary

IC50 unknown 1.50000000 nM
3 activity record(s) imported

InChIKey

HBNQGHTYKIVMHO-QCZWDIFZSA-N

SMILES

CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cccs2)NC(=O)[C@@H](CC(=O)N2CCOCC2)Cc2ccccc2)OC1=O

Aliases

BDBM50011227 (preferred) BDBM50011227 (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:BDBM50011227	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50011227	Open	-	10.1021/jm00105a073; 10.1021/jm00056a005 PMID: 1992151; 8474101

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](Cc2cccs2)NC(=O)[C@@H](CC(=O)N2CCOCC2)Cc2ccccc2)OC1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043666/BDB043666.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043666/BDB043666.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043666/BDB043666.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043666/BDB043666.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043666/BDB043666.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50011227	IC50	1.5 nM	Very high	DOI: 10.1021/jm00105a073 PMID: 1992151	1
Renin P00797 E3 ligase component	BindingDB:BDBM50011227	IC50	43 nM	High	DOI: 10.1021/jm00056a005 PMID: 8474101	1
Renin P00797 E3 ligase component	BindingDB:BDBM50011227	IC50	43 nM	High	DOI: 10.1021/jm00105a073 PMID: 1992151	1