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BDBM50005315

E3L043270

Internal ID: BDB043270

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB043270/BDB043270.sdf

Basic Properties

Compound ID

E3L043270

Internal ID

BDB043270

Molecular formula

C37H60N4O5

Molecular weight

640.910000

Exact mass

640.456371

XLogP

5.0295

TPSA

127.8400

HBA / HBD

5 / 4

Rotatable bonds

Heavy atoms / rings

46 / 3

Activity summary

IC50 unknown 210.00000000 nM
2 activity record(s) imported

InChIKey

ALJMAXPIMRQEJF-LJADHVKFSA-N

SMILES

CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)N1Cc2ccccc2C[C@H](NC(C)=O)C1=O)C(C)C

Aliases

BDBM50005315 (preferred) (2S,4S,5S)-5-[[(2S)-2-[(4S)-4-acetamido-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]hexanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide (source_name) BDBM50005315 (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:BDBM50005315	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50005315	Open	-	10.1021/jm00083a006; 10.7270/Q2XK8KTP PMID: 1548675; 27690430
PubChem	CID44380920	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)N1Cc2ccccc2C[C@H](NC(C)=O)C1=O)C(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043270/BDB043270.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043270/BDB043270.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043270/BDB043270.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043270/BDB043270.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043270/BDB043270.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50005315	IC50	210 nM	Moderate	DOI: 10.7270/Q2XK8KTP PMID: 27690430	1
Renin P00797 E3 ligase component	BindingDB:BDBM50005315	IC50	210 nM	Moderate	DOI: 10.1021/jm00083a006 PMID: 1548675	1