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BDBM18284

E3L000361
Internal ID: BDB000361
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB000361/BDB000361.sdf
Basic Properties
Compound ID
E3L000361
Internal ID
BDB000361
Molecular formula
C28H50N2O5
Molecular weight
494.717000
Exact mass
494.371973
XLogP
4.3361
TPSA
103.0400
HBA / HBD
6 / 3
Rotatable bonds
19
Heavy atoms / rings
35 / 1
Activity summary
IC50 unknown 2.00000000 nM
1 activity record(s) imported
InChIKey
XVOSASXCTQRVRE-VZVHPENPSA-N
SMILES
CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCCOC)c1)C(C)C
Aliases
BDBM18284 (preferred) (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-{[4-methoxy-3-(4-methoxybutoxy)phenyl]methyl}-2,8-dimethylnonanamide (source_name) BDBM18284 (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:BDBM18284 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM18284 Open - 10.1021/jm070314y PMID: 17824679
PubChem CID9983224 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(OCCCCOC)c1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000361/BDB000361.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000361/BDB000361.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000361/BDB000361.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000361/BDB000361.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000361/BDB000361.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM18284 IC50 2 nM Very high DOI: 10.1021/jm070314y
PMID: 17824679 		1