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BDBM50348989

E3L053491

Internal ID: BDB053491

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB053491/BDB053491.sdf

Basic Properties

Compound ID

E3L053491

Internal ID

BDB053491

Molecular formula

C36H65N3O6

Molecular weight

635.931000

Exact mass

635.487337

XLogP

5.5047

TPSA

132.1400

HBA / HBD

7 / 4

Rotatable bonds

Heavy atoms / rings

45 / 1

Activity summary

IC50 unknown 0.83000000 nM
1 activity record(s) imported

InChIKey

AKOURFIYLITMJN-ORYMTKCHSA-N

SMILES

CCCCCC(=O)NCC(C)(C)CNC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)C

Aliases

BDBM50348989 (preferred) (2S,4S,5S,7S)-5-amino-N-[3-(hexanoylamino)-2,2-dimethylpropyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide (source_name) BDBM50348989 (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:BDBM50348989	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50348989	Open	-	10.1016/j.bmc.2011.05.059 PMID: 21708467
PubChem	CID56676821	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCCCCC(=O)NCC(C)(C)CNC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053491/BDB053491.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053491/BDB053491.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053491/BDB053491.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB053491/BDB053491.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB053491/BDB053491.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50348989	IC50	0.83 nM	Very high	DOI: 10.1016/j.bmc.2011.05.059 PMID: 21708467	1