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BDBM18276

E3L000353
Internal ID: BDB000353
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB000353/BDB000353.sdf
Basic Properties
Compound ID
E3L000353
Internal ID
BDB000353
Molecular formula
C32H51N3O3
Molecular weight
525.778000
Exact mass
525.393042
XLogP
5.7936
TPSA
97.4700
HBA / HBD
5 / 3
Rotatable bonds
15
Heavy atoms / rings
38 / 2
Activity summary
IC50 unknown 26.00000000 nM
1 activity record(s) imported
InChIKey
LHSZSZARRCCSIZ-FWDBPZADSA-N
SMILES
CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(C(C)(C)C)c(OCc2ccncc2)c1)C(C)C
Aliases
BDBM18276 (preferred) (2R,4S,5S,7S)-5-amino-N-butyl-7-{[4-tert-butyl-3-(pyridin-4-ylmethoxy)phenyl]methyl}-4-hydroxy-2,8-dimethylnonanamide (source_name) BDBM18276 (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:BDBM18276 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM18276 Open - 10.1021/jm070314y PMID: 17824679
PubChem CID23644729 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(C(C)(C)C)c(OCc2ccncc2)c1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000353/BDB000353.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000353/BDB000353.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000353/BDB000353.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000353/BDB000353.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000353/BDB000353.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM18276 IC50 26 nM High DOI: 10.1021/jm070314y
PMID: 17824679 		1