E3Docker 2.0

< Back to small molecule database

BDBM50298200

E3L051393

Internal ID: BDB051393

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB051393/BDB051393.sdf

Basic Properties

Compound ID

E3L051393

Internal ID

BDB051393

Molecular formula

C29H51N3O5

Molecular weight

521.743000

Exact mass

521.382872

XLogP

3.7817

TPSA

114.1200

HBA / HBD

6 / 3

Rotatable bonds

Heavy atoms / rings

37 / 1

Activity summary

IC50 unknown 1.00000000 nM
2 activity record(s) imported

InChIKey

NGPMIGMGKFRAJT-GSDHBNRESA-N

SMILES

CCCCNC(=O)[C@@H](C[C@H](O)[C@@H](N)CN(C(=O)c1ccc(CC)c(OCCCOC)c1)C(C)C)C(C)C

Aliases

BDBM50298200 (preferred) N-((2S,3S,5S)-2-amino-5-(butylcarbamoyl)-3-hydroxy-6-methylheptyl)-4-ethyl-N-isopropyl-3-(3-methoxypropoxy)benzamide (source_name) BDBM50298200 (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:BDBM50298200	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50298200	Open	-	10.1016/j.bmcl.2009.05.128 PMID: 19615901
PubChem	CID45270275	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCCCNC(=O)[C@@H](C[C@H](O)[C@@H](N)CN(C(=O)c1ccc(CC)c(OCCCOC)c1)C(C)C)C(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB051393/BDB051393.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB051393/BDB051393.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB051393/BDB051393.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB051393/BDB051393.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB051393/BDB051393.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50298200	IC50	1 nM	Very high	DOI: 10.1016/j.bmcl.2009.05.128 PMID: 19615901	1
Renin P00797 E3 ligase component	BindingDB:BDBM50298200	IC50	10 nM	Very high	DOI: 10.1016/j.bmcl.2009.05.128 PMID: 19615901	1