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BDBM18281

E3L000358
Internal ID: BDB000358
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB000358/BDB000358.sdf
Basic Properties
Compound ID
E3L000358
Internal ID
BDB000358
Molecular formula
C27H48N2O5
Molecular weight
480.690000
Exact mass
480.356323
XLogP
3.9460
TPSA
103.0400
HBA / HBD
6 / 3
Rotatable bonds
18
Heavy atoms / rings
34 / 1
Activity summary
IC50 unknown 120.00000000 nM
1 activity record(s) imported
InChIKey
HMXUWQWZWZLSAO-BIHRQFPBSA-N
SMILES
CCCCNC(=O)[C@@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C
Aliases
BDBM18281 (preferred) (2S,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-2,8-dimethylnonanamide (source_name) BDBM18281 (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:BDBM18281 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM18281 Open - 10.1021/jm070314y PMID: 17824679
PubChem CID23625186 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(OC)c(OCCCOC)c1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000358/BDB000358.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000358/BDB000358.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000358/BDB000358.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000358/BDB000358.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000358/BDB000358.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM18281 IC50 120 nM Moderate DOI: 10.1021/jm070314y
PMID: 17824679 		1