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BDBM50347001

E3L053380

Internal ID: BDB053380

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB053380/BDB053380.sdf

Basic Properties

Compound ID

E3L053380

Internal ID

BDB053380

Molecular formula

C29H41N3O5

Molecular weight

511.663000

Exact mass

511.304621

XLogP

2.8738

TPSA

82.0300

HBA / HBD

6 / 1

Rotatable bonds

Heavy atoms / rings

37 / 4

Activity summary

IC50 unknown 12.00000000 nM
4 activity record(s) imported

InChIKey

IRWKEOYYPLGNSR-SXOMAYOGSA-N

SMILES

COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)cc(OCCOC)c1

Aliases

BDBM50347001 (preferred) (3R,4S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide (source_name) BDBM50347001 (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:BDBM50347001	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50347001	Open	-	10.1016/j.bmcl.2011.05.013; 10.1016/j.bmcl.2011.05.014 PMID: 21621998; 21641209
PubChem	CID56668837	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)cc(OCCOC)c1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053380/BDB053380.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053380/BDB053380.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053380/BDB053380.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB053380/BDB053380.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB053380/BDB053380.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50347001	IC50	12 nM	High	DOI: 10.1016/j.bmcl.2011.05.014 PMID: 21641209	1
Renin P00797 E3 ligase component	BindingDB:BDBM50347001	IC50	31 nM	High	DOI: 10.1016/j.bmcl.2011.05.013 PMID: 21621998	1
Renin P00797 E3 ligase component	BindingDB:BDBM50347001	IC50	31 nM	High	DOI: 10.1016/j.bmcl.2011.05.014 PMID: 21641209	1
Renin P00797 E3 ligase component	BindingDB:BDBM50347001	IC50	12 nM	High	DOI: 10.1016/j.bmcl.2011.05.013 PMID: 21621998	1