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BDBM18307

E3L000384
Internal ID: BDB000384
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB000384/BDB000384.sdf
Basic Properties
Compound ID
E3L000384
Internal ID
BDB000384
Molecular formula
C26H45N3O6
Molecular weight
495.661000
Exact mass
495.330836
XLogP
2.0213
TPSA
146.1300
HBA / HBD
7 / 4
Rotatable bonds
18
Heavy atoms / rings
35 / 1
Activity summary
IC50 unknown 7.00000000 nM
1 activity record(s) imported
InChIKey
RNLCLOVNDOQYQO-GBAJDQEWSA-N
SMILES
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCC(N)=O)C(C)C)ccc1OC
Aliases
BDBM18307 (preferred) (2R,4S,5S,7S)-5-amino-N-(2-carbamoylethyl)-4-hydroxy-7-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-2,8-dimethylnonanamide (source_name) BDBM18307 (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:BDBM18307 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM18307 Open - 10.1021/jm070314y PMID: 17824679
PubChem CID10028753 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(N)=O)C(C)C)ccc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000384/BDB000384.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000384/BDB000384.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000384/BDB000384.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000384/BDB000384.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000384/BDB000384.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM18307 IC50 7 nM Very high DOI: 10.1021/jm070314y
PMID: 17824679 		1