E3Docker 2.0

< Back to small molecule database

Ac-Pro-Phe-His-Nva(Ph)-Ile-His-Lys-Me

E3L055224

Internal ID: BDB055224

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB055224/BDB055224.sdf

Basic Properties

Compound ID

E3L055224

Internal ID

BDB055224

Molecular formula

C52H72N12O8

Molecular weight

993.224000

Exact mass

992.559607

XLogP

1.8674

TPSA

295.3600

HBA / HBD

11 / 9

Rotatable bonds

Heavy atoms / rings

72 / 5

Activity summary

IC50 unknown 46.00000000 nM
1 activity record(s) imported

InChIKey

POHGLEAKXVIJCA-VZMLCZHDSA-N

SMILES

CC[C@H](C)[C@H](NC(=O)[C@H](CCCc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(C)=O

Aliases

BDBM50405542 (preferred) Ac-Pro-Phe-His-Nva(Ph)-Ile-His-Lys-Me (source_name) BDBM50405542 (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:BDBM50405542	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50405542	Open	-	10.1021/jm00391a005 PMID: 3302256
PubChem	CID70689886	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC[C@H](C)[C@H](NC(=O)[C@H](CCCc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(C)=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055224/BDB055224.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055224/BDB055224.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055224/BDB055224.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055224/BDB055224.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055224/BDB055224.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50405542	IC50	46 nM	High	DOI: 10.1021/jm00391a005 PMID: 3302256	1