E3Docker 2.0

BDBM50014074

E3L043814

Internal ID: BDB043814

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB043814/BDB043814.sdf

Basic Properties

Compound ID

E3L043814

Internal ID

BDB043814

Molecular formula

C39H59N7O11

Molecular weight

801.939000

Exact mass

801.427256

XLogP

1.7171

TPSA

215.1400

HBA / HBD

12 / 5

Rotatable bonds

Heavy atoms / rings

57 / 5

Activity summary

IC50 unknown 12.00000000 nM
2 activity record(s) imported

InChIKey

JMMOGQZEXRYUGA-AZLCARDZSA-N

SMILES

CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)N2C[C@H](OCOC)[C@H](OCOC)C2)OC1=O

Aliases

BDBM50014074 (preferred) BDBM50014074 (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:BDBM50014074	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50014074	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](Cc2ccc(OC)cc2)NC(=O)N2C[C@H](OCOC)[C@H](OCOC)C2)OC1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043814/BDB043814.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043814/BDB043814.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043814/BDB043814.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043814/BDB043814.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043814/BDB043814.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50014074	IC50	59 nM	High	DOI: 10.1021/jm00169a024 PMID: 2194033	1
Renin P00797 E3 ligase component	BindingDB:BDBM50014074	IC50	12 nM	High	DOI: 10.1021/jm00169a024 PMID: 2194033	1