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BDBM50006156

E3L043347

Internal ID: BDB043347

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB043347/BDB043347.sdf

Basic Properties

Compound ID

E3L043347

Internal ID

BDB043347

Molecular formula

C30H48N2O6

Molecular weight

532.722000

Exact mass

532.351237

XLogP

3.0847

TPSA

108.3300

HBA / HBD

6 / 3

Rotatable bonds

Heavy atoms / rings

38 / 3

Activity summary

IC50 unknown 45.00000000 nM
2 activity record(s) imported

InChIKey

YPMAUCBIHPUZLO-CPFCZLQXSA-N

SMILES

CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)O[C@@H](Cc1ccccc1)C(=O)N1CCOCC1

Aliases

BDBM50006156 (preferred) 2-(1-Benzyl-2-morpholin-4-yl-2-oxo-ethoxy)-N-(1-cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexyl)-propionamide (source_name) BDBM50006156 (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:BDBM50006156	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50006156	Open	-	10.1021/jm00088a006 PMID: 1588554
PubChem	CID15172797	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)O[C@@H](Cc1ccccc1)C(=O)N1CCOCC1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043347/BDB043347.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043347/BDB043347.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043347/BDB043347.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043347/BDB043347.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043347/BDB043347.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50006156	IC50	4300 nM	Low	DOI: 10.1021/jm00088a006 PMID: 1588554	1
Renin P00797 E3 ligase component	BindingDB:BDBM50006156	IC50	45 nM	High	DOI: 10.1021/jm00088a006 PMID: 1588554	1