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BDBM50439257

E3L056214
Internal ID: BDB056214
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB056214/BDB056214.sdf
Basic Properties
Compound ID
E3L056214
Internal ID
BDB056214
Molecular formula
C27H34Cl2N4O2
Molecular weight
517.501000
Exact mass
516.205882
XLogP
4.6662
TPSA
64.6800
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 2.30000000 nM
1 activity record(s) imported
InChIKey
NXDABLYXZOOKHQ-XKCSPQBFSA-N
SMILES
CC[C@@H](NC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1)c1cccc(Cl)c1
Aliases
BDBM50439257 (preferred) (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-[(1R)-1-(3-chlorophenyl)propyl]piperidine-3-carboxamide (source_name) BDBM50439257 (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:BDBM50439257 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50439257 Open - 10.1016/j.bmc.2013.06.057 PMID: 23886807
PubChem CID72164471 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](NC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1)c1cccc(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056214/BDB056214.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056214/BDB056214.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056214/BDB056214.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056214/BDB056214.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056214/BDB056214.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50439257 IC50 2.3 nM Very high DOI: 10.1016/j.bmc.2013.06.057
PMID: 23886807 		1