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BDBM50402222

E3L055179

Internal ID: BDB055179

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB055179/BDB055179.sdf

Basic Properties

Compound ID

E3L055179

Internal ID

BDB055179

Molecular formula

C28H37ClN4O2

Molecular weight

497.083000

Exact mass

496.260504

XLogP

4.4029

TPSA

64.6800

HBA / HBD

4 / 2

Rotatable bonds

Heavy atoms / rings

35 / 4

Activity summary

IC50 unknown 2.50000000 nM
2 activity record(s) imported

InChIKey

QTCUEFWORJZGFQ-WMTXJRDZSA-N

SMILES

CCC[C@@H](NC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1)c1ccccc1

Aliases

BDBM50402222 (preferred) (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-[(1R)-1-phenylbutyl]piperidine-3-carboxamide (source_name) BDBM50402222 (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:BDBM50402222	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50402222	Open	-	10.1016/j.bmcl.2012.09.103; 10.1016/j.bmc.2013.06.057 PMID: 23122821; 23886807
PubChem	CID71462971	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCC[C@@H](NC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1)c1ccccc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055179/BDB055179.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055179/BDB055179.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055179/BDB055179.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055179/BDB055179.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055179/BDB055179.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50402222	IC50	2.5 nM	Very high	DOI: 10.1016/j.bmcl.2012.09.103 PMID: 23122821	1
Renin P00797 E3 ligase component	BindingDB:BDBM50402222	IC50	2.5 nM	Very high	DOI: 10.1016/j.bmc.2013.06.057 PMID: 23886807	1