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BDBM50402227

E3L055184
Internal ID: BDB055184
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB055184/BDB055184.sdf
Basic Properties
Compound ID
E3L055184
Internal ID
BDB055184
Molecular formula
C24H37ClN4O2
Molecular weight
449.039000
Exact mass
448.260504
XLogP
3.1552
TPSA
64.6800
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
31 / 3
Activity summary
IC50 unknown 406.00000000 nM
1 activity record(s) imported
InChIKey
XGYKQWJDBJCEAW-MOPGFXCFSA-N
SMILES
CC(C)CCNC(=O)[C@@H]1CNC[C@H](CN2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1
Aliases
BDBM50402227 (preferred) (3s,5r)-5-{[4-(2-Chlorophenyl)-2,2-Dimethyl-5-Oxopiperazin-1-Yl]methyl}-N-(3-Methylbutyl)piperidine-3-Carboxamide (source_name) BDBM50402227 (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:BDBM50402227 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50402227 Open - 10.1016/j.bmcl.2012.09.103 PMID: 23122821
PubChem CID70679349 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CCNC(=O)[C@@H]1CNC[C@H](CN2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055184/BDB055184.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055184/BDB055184.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055184/BDB055184.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055184/BDB055184.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055184/BDB055184.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50402227 IC50 406 nM Moderate DOI: 10.1016/j.bmcl.2012.09.103
PMID: 23122821 		1