E3Docker 2.0

Ac-Phe-His-Sta-Ile-NH2

E3L055246

Internal ID: BDB055246

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB055246/BDB055246.sdf

Basic Properties

Compound ID

E3L055246

Internal ID

BDB055246

Molecular formula

C31H47N7O6

Molecular weight

613.760000

Exact mass

613.358782

XLogP

0.4825

TPSA

208.4000

HBA / HBD

7 / 7

Rotatable bonds

Heavy atoms / rings

44 / 2

Activity summary

Kd unknown 204.00000000 nM
1 activity record(s) imported

InChIKey

CKCITZPMCRNTMC-GSOWEQMBSA-N

SMILES

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

Aliases

BDBM50406406 (preferred) Ac-Phe-His-Sta-Ile-NH2 (source_name) BDBM50406406 (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:BDBM50406406	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50406406	Open	-	10.1021/jm00170a006 PMID: 2197411
PubChem	CID70692762	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[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(N)=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055246/BDB055246.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055246/BDB055246.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055246/BDB055246.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055246/BDB055246.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055246/BDB055246.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50406406	Kd	204 nM	Moderate	DOI: 10.1021/jm00170a006 PMID: 2197411	1