E3Docker 2.0

BDBM50024169

E3L044500

Internal ID: BDB044500

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB044500/BDB044500.sdf

Basic Properties

Compound ID

E3L044500

Internal ID

BDB044500

Molecular formula

C48H64N6O10

Molecular weight

885.072000

Exact mass

884.468392

XLogP

3.9744

TPSA

237.2800

HBA / HBD

10 / 8

Rotatable bonds

Heavy atoms / rings

64 / 4

Activity summary

IC50 unknown 140.00000000 nM
2 activity record(s) imported

InChIKey

HVJKKUSHHCSGEI-XKDADYKASA-N

SMILES

COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1

Aliases

BDBM50024169 (preferred) BDBM50024169 (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:BDBM50024169	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50024169	Open	-	10.1021/jm00157a006; 10.1021/jm00395a018 PMID: 3543358; 3316655

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044500/BDB044500.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044500/BDB044500.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044500/BDB044500.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044500/BDB044500.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044500/BDB044500.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50024169	IC50	1413 nM	Low	DOI: 10.1021/jm00395a018 PMID: 3316655	1
Renin P00797 E3 ligase component	BindingDB:BDBM50024169	IC50	140 nM	Moderate	DOI: 10.1021/jm00157a006 PMID: 3543358	1