E3Docker 2.0

Ac-Phe-His-Sta-Leu-Phe-NH2

E3L044557

Internal ID: BDB044557

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB044557/BDB044557.sdf

Basic Properties

Compound ID

E3L044557

Internal ID

BDB044557

Molecular formula

C40H56N8O7

Molecular weight

760.937000

Exact mass

760.427196

XLogP

1.2100

TPSA

237.5000

HBA / HBD

8 / 8

Rotatable bonds

Heavy atoms / rings

55 / 3

Activity summary

IC50 unknown 76.00000000 nM
3 activity record(s) imported

InChIKey

NWUZVLDOGPFCBW-LBBUGJAGSA-N

SMILES

CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

Aliases

BDBM50025949 (preferred) Ac-Phe-His-Sta-Leu-Phe-NH2 (source_name) BDBM50025949 (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:BDBM50025949	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50025949	Open	-	10.1021/jm00150a007 PMID: 3906131
PubChem	CID13385305	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044557/BDB044557.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044557/BDB044557.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044557/BDB044557.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044557/BDB044557.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044557/BDB044557.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50025949	IC50	140 nM	Moderate	DOI: 10.1021/jm00150a007 PMID: 3906131	1
Renin P00797 E3 ligase component	BindingDB:BDBM50025949	IC50	76 nM	High	DOI: 10.1021/jm00150a007 PMID: 3906131	1
Renin P00797 E3 ligase component	BindingDB:BDBM50025949	Ki	930 nM	Moderate	DOI: 10.1021/jm00150a007 PMID: 3906131	1