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BDBM50402225

E3L055182
Internal ID: BDB055182
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB055182/BDB055182.sdf
Basic Properties
Compound ID
E3L055182
Internal ID
BDB055182
Molecular formula
C25H39ClN4O2
Molecular weight
463.066000
Exact mass
462.276154
XLogP
3.6862
TPSA
64.6800
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
32 / 3
Activity summary
IC50 unknown 2.80000000 nM
1 activity record(s) imported
InChIKey
LUUUJDHKZGQUKY-XUVXKRRUSA-N
SMILES
CC[C@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1
Aliases
BDBM50402225 (preferred) (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-[(3R)-5-methylhexan-3-yl]piperidine-3-carboxamide (source_name) BDBM50402225 (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:BDBM50402225 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50402225 Open - 10.1016/j.bmcl.2012.09.103 PMID: 23122821
PubChem CID50913994 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055182/BDB055182.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055182/BDB055182.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055182/BDB055182.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055182/BDB055182.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055182/BDB055182.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50402225 IC50 2.8 nM Very high DOI: 10.1016/j.bmcl.2012.09.103
PMID: 23122821 		1