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BDBM50259429

E3L050099

Internal ID: BDB050099

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB050099/BDB050099.sdf

Basic Properties

Compound ID

E3L050099

Internal ID

BDB050099

Molecular formula

C37H42ClN3O5

Molecular weight

644.212000

Exact mass

643.281299

XLogP

5.8717

TPSA

80.3400

HBA / HBD

6 / 1

Rotatable bonds

Heavy atoms / rings

46 / 6

Activity summary

IC50 unknown 1.50000000 nM
2 activity record(s) imported

InChIKey

BKKPSZFMFYYZLZ-KAODMTDESA-N

SMILES

COc1ccccc1COCCCOc1ccc(C2=C(C(=O)N(Cc3cccc(Cl)c3)C3CC3)[C@H]3CN(C(C)=O)C[C@@H](C2)N3)cc1

Aliases

BDBM50259429 (preferred) (1R,5S)-3-acetyl-N-[(3-chlorophenyl)methyl]-N-cyclopropyl-7-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (source_name) BDBM50259429 (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:BDBM50259429	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50259429	Open	-	10.1021/jm900022f PMID: 19358611
PubChem	CID44158197	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COc1ccccc1COCCCOc1ccc(C2=C(C(=O)N(Cc3cccc(Cl)c3)C3CC3)[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/BDB050099/BDB050099.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050099/BDB050099.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050099/BDB050099.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050099/BDB050099.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050099/BDB050099.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50259429	IC50	242 nM	Moderate	DOI: 10.1021/jm900022f PMID: 19358611	1
Renin P00797 E3 ligase component	BindingDB:BDBM50259429	IC50	1.5 nM	Very high	DOI: 10.1021/jm900022f PMID: 19358611	1