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BDBM50348998

E3L053500

Internal ID: BDB053500

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB053500/BDB053500.sdf

Basic Properties

Compound ID

E3L053500

Internal ID

BDB053500

Molecular formula

C30H56N4O7S

Molecular weight

616.866000

Exact mass

616.386971

XLogP

2.6013

TPSA

175.2300

HBA / HBD

8 / 5

Rotatable bonds

Heavy atoms / rings

42 / 1

Activity summary

IC50 unknown 0.79000000 nM
1 activity record(s) imported

InChIKey

JLADSIQXLUGPJM-CQJMVLFOSA-N

SMILES

COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)CNS(N)(=O)=O)C(C)C)C(C)C)ccc1OC

Aliases

BDBM50348998 (preferred) (2S,4S,5S,7S)-5-amino-N-[2,2-dimethyl-3-(sulfamoylamino)propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide (source_name) BDBM50348998 (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:BDBM50348998	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50348998	Open	-	10.1016/j.bmc.2011.05.059 PMID: 21708467
PubChem	CID56683617	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)CNS(N)(=O)=O)C(C)C)C(C)C)ccc1OC	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053500/BDB053500.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053500/BDB053500.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053500/BDB053500.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB053500/BDB053500.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB053500/BDB053500.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50348998	IC50	0.79 nM	Very high	DOI: 10.1016/j.bmc.2011.05.059 PMID: 21708467	1