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BDBM50406090

E3L055234

Internal ID: BDB055234

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB055234/BDB055234.sdf

Basic Properties

Compound ID

E3L055234

Internal ID

BDB055234

Molecular formula

C39H63N3O6

Molecular weight

669.948000

Exact mass

669.471687

XLogP

6.3805

TPSA

136.9900

HBA / HBD

6 / 5

Rotatable bonds

Heavy atoms / rings

48 / 2

Activity summary

IC50 unknown 1.00000000 nM
1 activity record(s) imported

InChIKey

GNTAPYLRFCZUSK-CZBYKCICSA-N

SMILES

C=CCCC[C@H](C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=C)C(=O)NCC(C)C

Aliases

BDBM50406090 (preferred) tert-butyl N-[(2S,3R,5R)-5-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylcarbamoyl)hex-5-en-2-yl]carbamoyl]-3-hydroxy-1-phenyldec-9-en-2-yl]carbamate (source_name) BDBM50406090 (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:BDBM50406090	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50406090	Open	-	10.1021/jm00163a059 PMID: 2404121
PubChem	CID71458023	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	C=CCCC[C@H](C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=C)C(=O)NCC(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055234/BDB055234.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055234/BDB055234.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055234/BDB055234.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055234/BDB055234.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055234/BDB055234.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50406090	IC50	1 nM	Very high	DOI: 10.1021/jm00163a059 PMID: 2404121	1