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BDBM50005312

E3L043267

Internal ID: BDB043267

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB043267/BDB043267.sdf

Basic Properties

Compound ID

E3L043267

Internal ID

BDB043267

Molecular formula

C38H62N4O5

Molecular weight

654.937000

Exact mass

654.472021

XLogP

5.4607

TPSA

127.8400

HBA / HBD

5 / 4

Rotatable bonds

Heavy atoms / rings

47 / 3

Activity summary

IC50 unknown 21.00000000 nM
2 activity record(s) imported

InChIKey

QVBRROKTJAJURJ-SDCRPUFZSA-N

SMILES

CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)N1CC[C@H](c2ccccc2)[C@H](NC(C)=O)C1=O)C(C)C

Aliases

BDBM50005312 (preferred) (2S,4S,5S)-5-[[(2S)-2-[(3S,4R)-3-acetamido-2-oxo-4-phenylpiperidin-1-yl]hexanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide (source_name) BDBM50005312 (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:BDBM50005312	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50005312	Open	-	10.1021/jm00083a006; 10.7270/Q2XK8KTP PMID: 1548675; 27690430
PubChem	CID15725562	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)N1CC[C@H](c2ccccc2)[C@H](NC(C)=O)C1=O)C(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043267/BDB043267.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043267/BDB043267.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043267/BDB043267.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043267/BDB043267.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043267/BDB043267.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50005312	IC50	21 nM	High	DOI: 10.1021/jm00083a006 PMID: 1548675	1
Renin P00797 E3 ligase component	BindingDB:BDBM50005312	IC50	21 nM	High	DOI: 10.7270/Q2XK8KTP PMID: 27690430	1