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BDBM50439256

E3L056213
Internal ID: BDB056213
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB056213/BDB056213.sdf
Basic Properties
Compound ID
E3L056213
Internal ID
BDB056213
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 5.20000000 nM
1 activity record(s) imported
InChIKey
KBQYJISKDVCQOT-XKCSPQBFSA-N
SMILES
CC[C@@H](NC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1)c1ccc(Cl)cc1
Aliases
BDBM50439256 (preferred) (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-[(1R)-1-(4-chlorophenyl)propyl]piperidine-3-carboxamide (source_name) BDBM50439256 (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:BDBM50439256 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50439256 Open - 10.1016/j.bmc.2013.06.057 PMID: 23886807
PubChem CID72164473 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)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056213/BDB056213.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056213/BDB056213.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056213/BDB056213.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056213/BDB056213.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056213/BDB056213.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50439256 IC50 5.2 nM Very high DOI: 10.1016/j.bmc.2013.06.057
PMID: 23886807 		1