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BDBM50046783

E3L044883

Internal ID: BDB044883

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB044883/BDB044883.sdf

Basic Properties

Compound ID

E3L044883

Internal ID

BDB044883

Molecular formula

C36H60N4O5

Molecular weight

628.899000

Exact mass

628.456371

XLogP

3.7634

TPSA

122.2100

HBA / HBD

6 / 4

Rotatable bonds

Heavy atoms / rings

45 / 3

Activity summary

IC50 unknown 37.00000000 nM
1 activity record(s) imported

InChIKey

YRYVFBUKRXJBMG-KAAJUZHGSA-N

SMILES

CC(C)C[C@H](NC(=O)[C@@H](CC(=O)N1CCN(C)CC1)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C

Aliases

BDBM50046783 (preferred) (2S)-2-[[(2R)-2-benzyl-4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-4-methylpentanamide (source_name) BDBM50046783 (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:BDBM50046783	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50046783	Open	-	10.1021/jm00056a005 PMID: 8474101
PubChem	CID10054747	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)C[C@H](NC(=O)[C@@H](CC(=O)N1CCN(C)CC1)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044883/BDB044883.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044883/BDB044883.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044883/BDB044883.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044883/BDB044883.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044883/BDB044883.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50046783	IC50	37 nM	High	DOI: 10.1021/jm00056a005 PMID: 8474101	1