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BDBM50348995

E3L053497

Internal ID: BDB053497

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB053497/BDB053497.sdf

Basic Properties

Compound ID

E3L053497

Internal ID

BDB053497

Molecular formula

C31H57N3O7S

Molecular weight

615.878000

Exact mass

615.391722

XLogP

3.3574

TPSA

149.2100

HBA / HBD

8 / 4

Rotatable bonds

Heavy atoms / rings

42 / 1

Activity summary

IC50 unknown 4.23000000 nM
1 activity record(s) imported

InChIKey

NZHJYVJKESYWMU-FWEHEUNISA-N

SMILES

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

Aliases

BDBM50348995 (preferred) (2S,4S,5S,7S)-5-amino-4-hydroxy-N-[3-(methanesulfonamido)-2,2-dimethylpropyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide (source_name) BDBM50348995 (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:BDBM50348995	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50348995	Open	-	10.1016/j.bmc.2011.05.059 PMID: 21708467
PubChem	CID56683616	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(C)(=O)=O)C(C)C)C(C)C)ccc1OC	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053497/BDB053497.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053497/BDB053497.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053497/BDB053497.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB053497/BDB053497.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB053497/BDB053497.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50348995	IC50	4.23 nM	Very high	DOI: 10.1016/j.bmc.2011.05.059 PMID: 21708467	1