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BDBM50282787

E3L050958
Internal ID: BDB050958
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050958/BDB050958.sdf
Basic Properties
Compound ID
E3L050958
Internal ID
BDB050958
Molecular formula
C20H34N2O2
Molecular weight
334.504000
Exact mass
334.262028
XLogP
2.8860
TPSA
75.3500
HBA / HBD
3 / 3
Rotatable bonds
11
Heavy atoms / rings
24 / 1
Activity summary
IC50 unknown 37000.00000000 nM
1 activity record(s) imported
InChIKey
ZZDTZHVJFDDTQZ-NBMJBFSESA-N
SMILES
CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@@H](C)Cc1ccccc1
Aliases
BDBM50282787 (preferred) (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-2,7-dimethyl-8-phenyloctanamide (source_name) BDBM50282787 (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:BDBM50282787 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50282787 Open - 10.1016/S0960-894X(00)80364-9
PubChem CID44292177 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@@H](C)Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050958/BDB050958.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050958/BDB050958.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050958/BDB050958.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050958/BDB050958.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050958/BDB050958.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50282787 IC50 37000 nM Low DOI: 10.1016/S0960-894X(00)80364-9 1