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BDBM50340407

E3L053171

Internal ID: BDB053171

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB053171/BDB053171.sdf

Basic Properties

Compound ID

E3L053171

Internal ID

BDB053171

Molecular formula

C38H48Cl2N2O6

Molecular weight

699.716000

Exact mass

698.288943

XLogP

7.2481

TPSA

78.4900

HBA / HBD

7 / 1

Rotatable bonds

Heavy atoms / rings

48 / 5

Activity summary

IC50 unknown 0.02000000 nM
4 activity record(s) imported

InChIKey

XFJSBMXXKPHIIX-NOCHOARKSA-N

SMILES

COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCCOC)c1

Aliases

BDBM50340407 (preferred) (3R,4S)-N-Cyclopropyl-4-{4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-phenyl}-N-[3-(2-methoxyethoxy)-5-(3-methoxypropyl)benzyl]piperidine-3-carboxamide (source_name) BDBM50340407 (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:BDBM50340407	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50340407	Open	-	10.1016/j.bmcl.2011.05.013; 10.1016/j.bmcl.2011.02.067 PMID: 21621998; 21429746
PubChem	CID54580283	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)cc(OCCOC)c1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053171/BDB053171.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053171/BDB053171.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053171/BDB053171.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB053171/BDB053171.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB053171/BDB053171.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50340407	IC50	0.02 nM	Very high	DOI: 10.1016/j.bmcl.2011.05.013 PMID: 21621998	1
Renin P00797 E3 ligase component	BindingDB:BDBM50340407	IC50	5 nM	Very high	DOI: 10.1016/j.bmcl.2011.05.013 PMID: 21621998	1
Renin P00797 E3 ligase component	BindingDB:BDBM50340407	IC50	0.021 nM	Very high	DOI: 10.1016/j.bmcl.2011.02.067 PMID: 21429746	1
Renin P00797 E3 ligase component	BindingDB:BDBM50340407	IC50	4.4 nM	Very high	DOI: 10.1016/j.bmcl.2011.02.067 PMID: 21429746	1