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BDBM50287369

E3L051055
Internal ID: BDB051055
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB051055/BDB051055.sdf
Basic Properties
Compound ID
E3L051055
Internal ID
BDB051055
Molecular formula
C23H40N2O3
Molecular weight
392.584000
Exact mass
392.303893
XLogP
3.1585
TPSA
95.5800
HBA / HBD
4 / 4
Rotatable bonds
13
Heavy atoms / rings
28 / 1
Activity summary
IC50 unknown 79000.00000000 nM
1 activity record(s) imported
InChIKey
YWRFOCHYMCADRA-QMMLZNLJSA-N
SMILES
CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(C)(C)CCc1ccc(CO)cc1
Aliases
BDBM50287369 (preferred) (2R,4S,5S)-5-amino-N-butyl-4-hydroxy-9-[4-(hydroxymethyl)phenyl]-2,7,7-trimethylnonanamide (source_name) BDBM50287369 (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:BDBM50287369 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50287369 Open - 10.1016/S0960-894X(96)00279-X
PubChem CID44287870 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(C)(C)CCc1ccc(CO)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051055/BDB051055.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051055/BDB051055.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051055/BDB051055.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051055/BDB051055.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051055/BDB051055.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50287369 IC50 79000 nM Low DOI: 10.1016/S0960-894X(96)00279-X 1