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BDBM17949

E3L000256

Internal ID: BDB000256

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB000256/BDB000256.sdf

Basic Properties

Compound ID

E3L000256

Internal ID

BDB000256

Molecular formula

C27H48N2O5

Molecular weight

480.690000

Exact mass

480.356323

XLogP

3.9460

TPSA

103.0400

HBA / HBD

6 / 3

Rotatable bonds

Heavy atoms / rings

34 / 1

Activity summary

IC50 unknown 0.40000000 nM
6 activity record(s) imported

InChIKey

HMXUWQWZWZLSAO-KAMZKSLDSA-N

SMILES

CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C

Aliases

BDBM17949 (preferred) (2r,4s,5s,7s)-5-Amino-N-Butyl-4-Hydroxy-7-[4-Methoxy-3-(3-Methoxypropoxy)benzyl]-2,8-Dimethylnonanamide (source_name) BDBM17949 (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:BDBM17949	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM17949	Open	-	10.1016/S1074-5521(00)00134-4; 10.1021/jm070314y; 10.1016/j.bmcl.2009.05.128; 10.1021/jm901885s; 10.1016/j.ejmech.2011.03.035 PMID: 10903938; 17824679; 19615901; 20731374; 21497958
PubChem	CID9982638	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000256/BDB000256.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000256/BDB000256.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000256/BDB000256.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000256/BDB000256.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000256/BDB000256.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM17949	IC50	1 nM	Very high	DOI: 10.1016/j.bmcl.2009.05.128 PMID: 19615901	2 source records
Renin P00797 E3 ligase component	BindingDB:BDBM17949	IC50	0.4 nM	Very high	DOI: 10.1016/S1074-5521(00)00134-4 PMID: 10903938	1
Renin P00797 E3 ligase component	BindingDB:BDBM17949	IC50	1 nM	Very high	DOI: 10.1021/jm901885s PMID: 20731374	1
Renin P00797 E3 ligase component	BindingDB:BDBM17949	IC50	1 nM	Very high	DOI: 10.1021/jm070314y PMID: 17824679	1
Renin P00797 E3 ligase component	BindingDB:BDBM17949	IC50	0.4 nM	Very high	DOI: 10.1016/j.ejmech.2011.03.035 PMID: 21497958	1