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BDBM50287361

E3L051047
Internal ID: BDB051047
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB051047/BDB051047.sdf
Basic Properties
Compound ID
E3L051047
Internal ID
BDB051047
Molecular formula
C24H48N2O2
Molecular weight
396.660000
Exact mass
396.371579
XLogP
5.0300
TPSA
75.3500
HBA / HBD
3 / 3
Rotatable bonds
12
Heavy atoms / rings
28 / 1
Activity summary
IC50 unknown 2900.00000000 nM
1 activity record(s) imported
InChIKey
OLROJEPCNCXVOH-YXIAPDDASA-N
SMILES
CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@@H]1CCC[C@H](CCCC(C)(C)C)C1
Aliases
BDBM50287361 (preferred) (2R,4S,5S)-5-amino-N-butyl-6-[(1R,3R)-3-(4,4-dimethylpentyl)cyclohexyl]-4-hydroxy-2-methylhexanamide (source_name) BDBM50287361 (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:BDBM50287361 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50287361 Open - 10.1016/S0960-894X(96)00279-X
PubChem CID44287674 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]1CCC[C@H](CCCC(C)(C)C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051047/BDB051047.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051047/BDB051047.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051047/BDB051047.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051047/BDB051047.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051047/BDB051047.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50287361 IC50 2900 nM Low DOI: 10.1016/S0960-894X(96)00279-X 1