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BDBM50287374

E3L051060
Internal ID: BDB051060
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB051060/BDB051060.sdf
Basic Properties
Compound ID
E3L051060
Internal ID
BDB051060
Molecular formula
C28H44N2O2
Molecular weight
440.672000
Exact mass
440.340279
XLogP
5.5996
TPSA
75.3500
HBA / HBD
3 / 3
Rotatable bonds
14
Heavy atoms / rings
32 / 2
Activity summary
IC50 unknown 2700.00000000 nM
1 activity record(s) imported
InChIKey
MGXUXOGAYOIDAY-NYMACZPPSA-N
SMILES
CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(CC)(CC)CCc1cccc2ccccc12
Aliases
BDBM50287374 (preferred) (2R,4S,5S)-5-amino-N-butyl-7,7-diethyl-4-hydroxy-2-methyl-9-naphthalen-1-ylnonanamide (source_name) BDBM50287374 (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:BDBM50287374 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50287374 Open - 10.1016/S0960-894X(96)00279-X
PubChem CID44287872 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)CC(CC)(CC)CCc1cccc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051060/BDB051060.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051060/BDB051060.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051060/BDB051060.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051060/BDB051060.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051060/BDB051060.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50287374 IC50 2700 nM Low DOI: 10.1016/S0960-894X(96)00279-X 1