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BDBM50439252

E3L056209
Internal ID: BDB056209
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB056209/BDB056209.sdf
Basic Properties
Compound ID
E3L056209
Internal ID
BDB056209
Molecular formula
C26H36ClN5O3
Molecular weight
502.059000
Exact mass
501.250668
XLogP
3.6369
TPSA
90.7100
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 1.90000000 nM
1 activity record(s) imported
InChIKey
IPWZYHHAGSNUQN-QKNQBKEWSA-N
SMILES
CC(C)C[C@@H](NC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1)c1ncco1
Aliases
BDBM50439252 (preferred) (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-[(1R)-3-methyl-1-(1,3-oxazol-2-yl)butyl]piperidine-3-carboxamide (source_name) BDBM50439252 (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:BDBM50439252 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50439252 Open - 10.1016/j.bmc.2013.06.057 PMID: 23886807
PubChem CID72164592 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)c1ncco1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056209/BDB056209.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056209/BDB056209.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056209/BDB056209.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056209/BDB056209.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056209/BDB056209.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50439252 IC50 1.9 nM Very high DOI: 10.1016/j.bmc.2013.06.057
PMID: 23886807 		1