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BDBM50402220

E3L055177

Internal ID: BDB055177

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB055177/BDB055177.sdf

Basic Properties

Compound ID

E3L055177

Internal ID

BDB055177

Molecular formula

C27H43ClN4O3

Molecular weight

507.119000

Exact mass

506.302369

XLogP

3.2931

TPSA

84.9100

HBA / HBD

5 / 3

Rotatable bonds

Heavy atoms / rings

35 / 3

Activity summary

IC50 unknown 2.30000000 nM
3 activity record(s) imported

InChIKey

KYNWHGSYDIIYLJ-OQRBISNSSA-N

SMILES

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

Aliases

BDBM50402220 (preferred) (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-[(4R)-3-hydroxy-2,6-dimethylheptan-4-yl]piperidine-3-carboxamide (source_name) BDBM50402220 (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:BDBM50402220	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50402220	Open	-	10.1016/j.bmcl.2012.09.103; 10.1016/j.bmc.2013.06.057 PMID: 23122821; 23886807
PubChem	CID71452222	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)C[C@@H](NC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1)C(O)C(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055177/BDB055177.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055177/BDB055177.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055177/BDB055177.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055177/BDB055177.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055177/BDB055177.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50402220	IC50	2.3 nM	Very high	DOI: 10.1016/j.bmcl.2012.09.103 PMID: 23122821	1
Renin P00797 E3 ligase component	BindingDB:BDBM50402220	IC50	2.5 nM	Very high	DOI: 10.1016/j.bmcl.2012.09.103 PMID: 23122821	1
Renin P00797 E3 ligase component	BindingDB:BDBM50402220	IC50	2.3 nM	Very high	DOI: 10.1016/j.bmc.2013.06.057 PMID: 23886807	1