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BDBM50006147

E3L043338

Internal ID: BDB043338

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB043338/BDB043338.sdf

Basic Properties

Compound ID

E3L043338

Internal ID

BDB043338

Molecular formula

C34H56N2O7

Molecular weight

604.829000

Exact mass

604.408752

XLogP

4.2275

TPSA

117.5600

HBA / HBD

7 / 3

Rotatable bonds

Heavy atoms / rings

43 / 3

Activity summary

IC50 unknown 0.90000000 nM
4 activity record(s) imported

InChIKey

AGVMNDNGYZQEGL-QEUNAIBPSA-N

SMILES

CC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C

Aliases

BDBM50006147 (preferred) 2-[1-Benzyl-2-(4-methoxymethoxy-piperidin-1-yl)-2-oxo-ethoxy]-N-(1-cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexyl)-butyramide (source_name) BDBM50006147 (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:BDBM50006147	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50006147	Open	-	10.1021/jm00088a006 PMID: 1588554
PubChem	CID44293742	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)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/BDB043338/BDB043338.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043338/BDB043338.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043338/BDB043338.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043338/BDB043338.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043338/BDB043338.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50006147	IC50	7.9 nM	Very high	DOI: 10.1021/jm00088a006 PMID: 1588554	1
Renin P00797 E3 ligase component	BindingDB:BDBM50006147	IC50	120 nM	Moderate	DOI: 10.1021/jm00088a006 PMID: 1588554	1
Renin P00797 E3 ligase component	BindingDB:BDBM50006147	IC50	0.9 nM	Very high	DOI: 10.1021/jm00088a006 PMID: 1588554	1
Renin P00797 E3 ligase component	BindingDB:BDBM50006147	IC50	5.4 nM	Very high	DOI: 10.1021/jm00088a006 PMID: 1588554	1