< Back to small molecule database

BDBM50290651

E3L051164
Internal ID: BDB051164
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB051164/BDB051164.sdf
Basic Properties
Compound ID
E3L051164
Internal ID
BDB051164
Molecular formula
C26H46N2O3
Molecular weight
434.665000
Exact mass
434.350843
XLogP
4.5252
TPSA
95.5800
HBA / HBD
4 / 4
Rotatable bonds
12
Heavy atoms / rings
31 / 1
Activity summary
IC50 unknown 130.00000000 nM
1 activity record(s) imported
InChIKey
MGXVKTGFRCDQAA-BZVKRPRLSA-N
SMILES
CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(C(C)(C)C)c(O)c1)C(C)C
Aliases
BDBM50290651 (preferred) (2R,4S,5S,7S)-5-amino-N-butyl-7-[(4-tert-butyl-3-hydroxyphenyl)methyl]-4-hydroxy-2,8-dimethylnonanamide (source_name) BDBM50290651 (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:BDBM50290651 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50290651 Open - 10.1016/S0960-894X(97)10067-1
PubChem CID10252386 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](Cc1ccc(C(C)(C)C)c(O)c1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051164/BDB051164.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051164/BDB051164.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051164/BDB051164.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051164/BDB051164.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051164/BDB051164.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50290651 IC50 130 nM Moderate DOI: 10.1016/S0960-894X(97)10067-1 1