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BDBM50387274

E3L054780

Internal ID: BDB054780

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB054780/BDB054780.sdf

Basic Properties

Compound ID

E3L054780

Internal ID

BDB054780

Molecular formula

C30H51N5O6

Molecular weight

577.767000

Exact mass

577.383934

XLogP

1.5073

TPSA

160.4500

HBA / HBD

8 / 4

Rotatable bonds

Heavy atoms / rings

41 / 2

Activity summary

IC50 unknown 1.20000000 nM
2 activity record(s) imported

InChIKey

BXCBVLXRDQDAHX-FIXSFTCYSA-N

SMILES

COCCCOc1ccccc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)CC1=O

Aliases

BDBM50387274 (preferred) (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-[4-[2-(3-methoxypropoxy)phenyl]-2,2-dimethyl-5-oxopiperazin-1-yl]-2-propan-2-ylhexanamide (source_name) BDBM50387274 (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:BDBM50387274	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50387274	Open	-	10.1016/j.bmcl.2012.05.092 PMID: 22726934
PubChem	CID66645690	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COCCCOc1ccccc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)CC1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054780/BDB054780.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054780/BDB054780.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054780/BDB054780.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054780/BDB054780.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054780/BDB054780.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50387274	IC50	3.3 nM	Very high	DOI: 10.1016/j.bmcl.2012.05.092 PMID: 22726934	1
Renin P00797 E3 ligase component	BindingDB:BDBM50387274	IC50	1.2 nM	Very high	DOI: 10.1016/j.bmcl.2012.05.092 PMID: 22726934	1