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BDBM50328865

E3L052774

Internal ID: BDB052774

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB052774/BDB052774.sdf

Basic Properties

Compound ID

E3L052774

Internal ID

BDB052774

Molecular formula

C34H39Cl3N2O5

Molecular weight

662.054000

Exact mass

660.192455

XLogP

6.5902

TPSA

80.2600

HBA / HBD

6 / 2

Rotatable bonds

Heavy atoms / rings

44 / 5

Activity summary

IC50 unknown 0.24000000 nM
4 activity record(s) imported

InChIKey

XQJYPYVXYANJRR-MYVCOICNSA-N

SMILES

COCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1

Aliases

BDBM50328865 (preferred) (3S,4R)-N-(2-chloro-5-(2-methoxyethyl)benzyl)-N-cyclopropyl-4-(4-(2-(2,6-dichloro-4-methylphenoxy)ethoxy)phenyl)-4-hydroxypiperidine-3-carboxamide (source_name) BDBM50328865 (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:BDBM50328865	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50328865	Open	-	10.1016/j.bmcl.2010.08.086; 10.1016/j.bmcl.2010.08.087 PMID: 20843686; 20843690
PubChem	CID24744682	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB052774/BDB052774.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB052774/BDB052774.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB052774/BDB052774.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB052774/BDB052774.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB052774/BDB052774.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50328865	IC50	5.6 nM	Very high	DOI: 10.1016/j.bmcl.2010.08.086 PMID: 20843686	1
Renin P00797 E3 ligase component	BindingDB:BDBM50328865	IC50	0.24 nM	Very high	DOI: 10.1016/j.bmcl.2010.08.087 PMID: 20843690	1
Renin P00797 E3 ligase component	BindingDB:BDBM50328865	IC50	0.24 nM	Very high	DOI: 10.1016/j.bmcl.2010.08.086 PMID: 20843686	1
Renin P00797 E3 ligase component	BindingDB:BDBM50328865	IC50	5.6 nM	Very high	DOI: 10.1016/j.bmcl.2010.08.087 PMID: 20843690	1