E3Docker 2.0

< Back to small molecule database

BDBM50259425

E3L050095

Internal ID: BDB050095

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB050095/BDB050095.sdf

Basic Properties

Compound ID

E3L050095

Internal ID

BDB050095

Molecular formula

C35H41N3O5

Molecular weight

583.729000

Exact mass

583.304621

XLogP

4.6857

TPSA

80.3400

HBA / HBD

6 / 1

Rotatable bonds

Heavy atoms / rings

43 / 5

Activity summary

IC50 unknown 13.00000000 nM
2 activity record(s) imported

InChIKey

YCHCQQAZGGXUFD-QLWXXVCSSA-N

SMILES

COc1ccccc1COCCCOc1ccc(C2=C(C(=O)N(C)Cc3ccccc3)[C@H]3CN(C(C)=O)C[C@@H](C2)N3)cc1

Aliases

BDBM50259425 (preferred) (1R,5S)-3-acetyl-N-benzyl-7-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-N-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (source_name) BDBM50259425 (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:BDBM50259425	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50259425	Open	-	10.1021/jm900022f PMID: 19358611
PubChem	CID10483414	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COc1ccccc1COCCCOc1ccc(C2=C(C(=O)N(C)Cc3ccccc3)[C@H]3CN(C(C)=O)C[C@@H](C2)N3)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050095/BDB050095.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050095/BDB050095.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050095/BDB050095.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050095/BDB050095.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050095/BDB050095.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50259425	IC50	122 nM	Moderate	DOI: 10.1021/jm900022f PMID: 19358611	1
Renin P00797 E3 ligase component	BindingDB:BDBM50259425	IC50	13 nM	High	DOI: 10.1021/jm900022f PMID: 19358611	1