< Back to small molecule database

BDBM18301

E3L000378
Internal ID: BDB000378
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB000378/BDB000378.sdf
Basic Properties
Compound ID
E3L000378
Internal ID
BDB000378
Molecular formula
C26H44N2O7
Molecular weight
496.645000
Exact mass
496.314852
XLogP
2.6206
TPSA
140.3400
HBA / HBD
7 / 4
Rotatable bonds
18
Heavy atoms / rings
35 / 1
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
PFOILAKVXXLGPQ-GBAJDQEWSA-N
SMILES
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCC(=O)O)C(C)C)ccc1OC
Aliases
BDBM18301 (preferred) 3-[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-2,8-dimethylnonanamido]propanoic acid (source_name) BDBM18301 (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:BDBM18301 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM18301 Open - 10.1021/jm070314y PMID: 17824679
PubChem CID10323571 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCC(=O)O)C(C)C)ccc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000378/BDB000378.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000378/BDB000378.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000378/BDB000378.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000378/BDB000378.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000378/BDB000378.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM18301 IC50 12 nM High DOI: 10.1021/jm070314y
PMID: 17824679 		1