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BDBM50328862

E3L052772

Internal ID: BDB052772

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB052772/BDB052772.sdf

Basic Properties

Compound ID

E3L052772

Internal ID

BDB052772

Molecular formula

C34H40Cl3N3O4

Molecular weight

661.070000

Exact mass

659.208440

XLogP

7.2713

TPSA

72.9200

HBA / HBD

6 / 1

Rotatable bonds

Heavy atoms / rings

44 / 5

Activity summary

IC50 unknown 0.28000000 nM
4 activity record(s) imported

InChIKey

SVSUEWKNQNMUNQ-WDYNHAJCSA-N

SMILES

COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c(Cl)cn1

Aliases

BDBM50328862 (preferred) (3R,4S)-N-((5-chloro-2-(3-methoxypropyl)pyridin-4-yl)methyl)-N-cyclopropyl-4-(4-(2-(2,6-dichloro-4-methylphenoxy)ethoxy)phenyl)piperidine-3-carboxamide (source_name) BDBM50328862 (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:BDBM50328862	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50328862	Open	-	10.1016/j.bmcl.2010.08.086; 10.1016/j.bmcl.2010.08.087 PMID: 20843686; 20843690
PubChem	CID24742640	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]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c(Cl)cn1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB052772/BDB052772.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB052772/BDB052772.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB052772/BDB052772.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB052772/BDB052772.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB052772/BDB052772.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50328862	IC50	0.28 nM	Very high	DOI: 10.1016/j.bmcl.2010.08.086 PMID: 20843686	1
Renin P00797 E3 ligase component	BindingDB:BDBM50328862	IC50	3.5 nM	Very high	DOI: 10.1016/j.bmcl.2010.08.087 PMID: 20843690	1
Renin P00797 E3 ligase component	BindingDB:BDBM50328862	IC50	0.28 nM	Very high	DOI: 10.1016/j.bmcl.2010.08.087 PMID: 20843690	1
Renin P00797 E3 ligase component	BindingDB:BDBM50328862	IC50	3.5 nM	Very high	DOI: 10.1016/j.bmcl.2010.08.086 PMID: 20843686	1