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BDBM18282

E3L000359
Internal ID: BDB000359
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB000359/BDB000359.sdf
Basic Properties
Compound ID
E3L000359
Internal ID
BDB000359
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 3.00000000 nM
1 activity record(s) imported
InChIKey
SLCBURKXFKCBTM-VZVHPENPSA-N
SMILES
CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOCC)c1)C(C)C
Aliases
BDBM18282 (preferred) (2R,4S,5S,7S)-5-amino-N-butyl-7-{[3-(3-ethoxypropoxy)-4-methoxyphenyl]methyl}-4-hydroxy-2,8-dimethylnonanamide (source_name) BDBM18282 (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:BDBM18282 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM18282 Open - 10.1021/jm070314y PMID: 17824679
PubChem CID10391042 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(OCCCOCC)c1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000359/BDB000359.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000359/BDB000359.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000359/BDB000359.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000359/BDB000359.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000359/BDB000359.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM18282 IC50 3 nM Very high DOI: 10.1021/jm070314y
PMID: 17824679 		1