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BDBM50348996

E3L053498

Internal ID: BDB053498

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB053498/BDB053498.sdf

Basic Properties

Compound ID

E3L053498

Internal ID

BDB053498

Molecular formula

C32H59N3O7S

Molecular weight

629.905000

Exact mass

629.407372

XLogP

3.7475

TPSA

149.2100

HBA / HBD

8 / 4

Rotatable bonds

Heavy atoms / rings

43 / 1

Activity summary

IC50 unknown 0.91000000 nM
1 activity record(s) imported

InChIKey

RLOYRCWTXSFIAJ-LJWNLINESA-N

SMILES

CCS(=O)(=O)NCC(C)(C)CNC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)C

Aliases

BDBM50348996 (preferred) (2S,4S,5S,7S)-5-amino-N-[3-(ethylsulfonylamino)-2,2-dimethylpropyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide (source_name) BDBM50348996 (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:BDBM50348996	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50348996	Open	-	10.1016/j.bmc.2011.05.059 PMID: 21708467
PubChem	CID56666710	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCS(=O)(=O)NCC(C)(C)CNC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053498/BDB053498.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053498/BDB053498.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053498/BDB053498.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB053498/BDB053498.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB053498/BDB053498.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50348996	IC50	0.91 nM	Very high	DOI: 10.1016/j.bmc.2011.05.059 PMID: 21708467	1