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BDBM50349000

E3L053502

Internal ID: BDB053502

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB053502/BDB053502.sdf

Basic Properties

Compound ID

E3L053502

Internal ID

BDB053502

Molecular formula

C32H55N5O5

Molecular weight

589.822000

Exact mass

589.420320

XLogP

4.0999

TPSA

133.7500

HBA / HBD

8 / 3

Rotatable bonds

Heavy atoms / rings

42 / 2

Activity summary

IC50 unknown 0.20000000 nM
2 activity record(s) imported

InChIKey

PVITWYQMLYZTLI-LJWNLINESA-N

SMILES

COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)Cn2ccnn2)C(C)C)C(C)C)ccc1OC

Aliases

BDBM50349000 (preferred) (2S,4S,5S,7S)-5-amino-N-[2,2-dimethyl-3-(triazol-1-yl)propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide (source_name) BDBM50349000 (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:BDBM50349000	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50349000	Open	-	10.1016/j.ejmech.2015.08.060; 10.1016/j.bmc.2011.05.059 PMID: 26363506; 21708467
PubChem	CID53357854	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)Cn2ccnn2)C(C)C)C(C)C)ccc1OC	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053502/BDB053502.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053502/BDB053502.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053502/BDB053502.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB053502/BDB053502.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB053502/BDB053502.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50349000	IC50	2 nM	Very high	DOI: 10.1016/j.ejmech.2015.08.060 PMID: 26363506	1
Renin P00797 E3 ligase component	BindingDB:BDBM50349000	IC50	0.2 nM	Very high	DOI: 10.1016/j.bmc.2011.05.059 PMID: 21708467	1