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BDBM50290653

E3L051166
Internal ID: BDB051166
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB051166/BDB051166.sdf
Basic Properties
Compound ID
E3L051166
Internal ID
BDB051166
Molecular formula
C29H52N2O3
Molecular weight
476.746000
Exact mass
476.397794
XLogP
5.7525
TPSA
84.5800
HBA / HBD
4 / 3
Rotatable bonds
16
Heavy atoms / rings
34 / 1
Activity summary
IC50 unknown 240.00000000 nM
1 activity record(s) imported
InChIKey
LOLDSTKZCIAOHE-QFOUJXTQSA-N
SMILES
CCCCNC(=O)C(C)C[C@H](O)[C@@H](N)C[C@@H](CC)Cc1ccc(C(C)(C)C)c(OCCCC)c1
Aliases
BDBM50290653 (preferred) (4S,5S,7S)-5-amino-7-[(3-butoxy-4-tert-butylphenyl)methyl]-N-butyl-4-hydroxy-2-methylnonanamide (source_name) BDBM50290653 (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:BDBM50290653 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50290653 Open - 10.1016/S0960-894X(97)10067-1
PubChem CID44325350 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCNC(=O)C(C)C[C@H](O)[C@@H](N)C[C@@H](CC)Cc1ccc(C(C)(C)C)c(OCCCC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051166/BDB051166.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051166/BDB051166.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051166/BDB051166.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051166/BDB051166.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051166/BDB051166.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50290653 IC50 240 nM Moderate DOI: 10.1016/S0960-894X(97)10067-1 1