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BDBM50290650

E3L051163
Internal ID: BDB051163
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB051163/BDB051163.sdf
Basic Properties
Compound ID
E3L051163
Internal ID
BDB051163
Molecular formula
C27H48N2O2
Molecular weight
432.693000
Exact mass
432.371579
XLogP
5.2097
TPSA
75.3500
HBA / HBD
3 / 3
Rotatable bonds
13
Heavy atoms / rings
31 / 1
Activity summary
IC50 unknown 4000.00000000 nM
1 activity record(s) imported
InChIKey
WOFPCGJFVZCERV-FGQIZKSVSA-N
SMILES
CCCCNC(=O)C(C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(C(C)(C)C)cc1)CC(C)C
Aliases
BDBM50290650 (preferred) (4S,5S,7S)-5-amino-N-butyl-7-[(4-tert-butylphenyl)methyl]-4-hydroxy-2,9-dimethyldecanamide (source_name) BDBM50290650 (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:BDBM50290650 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50290650 Open - 10.1016/S0960-894X(97)10067-1
PubChem CID44325380 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](Cc1ccc(C(C)(C)C)cc1)CC(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051163/BDB051163.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051163/BDB051163.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051163/BDB051163.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051163/BDB051163.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051163/BDB051163.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50290650 IC50 4000 nM Low DOI: 10.1016/S0960-894X(97)10067-1 1