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BDBM50222201

E3L048876

Internal ID: BDB048876

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB048876/BDB048876.sdf

Basic Properties

Compound ID

E3L048876

Internal ID

BDB048876

Molecular formula

C26H41N3O6

Molecular weight

491.629000

Exact mass

491.299536

XLogP

1.5755

TPSA

133.8300

HBA / HBD

6 / 4

Rotatable bonds

Heavy atoms / rings

35 / 1

Activity summary

Ki unknown 1780000.00000000 nM
1 activity record(s) imported

InChIKey

PSHMHCYCCLTPFH-MYGLTJDJSA-N

SMILES

COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](O)C(C)C)C(C)C

Aliases

BDBM50222201 (preferred) methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-hydroxy-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate (source_name) BDBM50222201 (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:BDBM50222201	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50222201	Open	-	10.1021/jm00180a017 PMID: 6993683
PubChem	CID118718871	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](O)C(C)C)C(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048876/BDB048876.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048876/BDB048876.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048876/BDB048876.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048876/BDB048876.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048876/BDB048876.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50222201	Ki	1780000 nM	Low	DOI: 10.1021/jm00180a017 PMID: 6993683	1