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Pro-His-Pro-Phe-His-5-amino-valeric acid-Ile-Phe-NH2

E3L044343

Internal ID: BDB044343

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB044343/BDB044343.sdf

Basic Properties

Compound ID

E3L044343

Internal ID

BDB044343

Molecular formula

C51H69N13O8

Molecular weight

992.196000

Exact mass

991.539206

XLogP

0.3867

TPSA

307.3900

HBA / HBD

12 / 10

Rotatable bonds

Heavy atoms / rings

72 / 6

Activity summary

IC50 > 1000000.00000000 nM
1 activity record(s) imported

InChIKey

MZEOIJURGXUCSF-QFSRUOIDSA-N

SMILES

CCC[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@H](C(=O)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)CC

Aliases

BDBM50022969 (preferred) Pro-His-Pro-Phe-His-5-amino-valeric acid-Ile-Phe-NH2 (source_name) BDBM50022969 (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:BDBM50022969	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50022969	Open	-	10.1021/jm00391a005 PMID: 3302256
PubChem	CID73345600	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCC[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@H](C(=O)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)CC	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044343/BDB044343.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044343/BDB044343.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044343/BDB044343.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044343/BDB044343.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044343/BDB044343.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50022969	IC50	>1000000 nM	Low	DOI: 10.1021/jm00391a005 PMID: 3302256	1