< Back to small molecule database

BDBM18273

E3L000350
Internal ID: BDB000350
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB000350/BDB000350.sdf
Basic Properties
Compound ID
E3L000350
Internal ID
BDB000350
Molecular formula
C26H45N3O5
Molecular weight
479.662000
Exact mass
479.335922
XLogP
2.6555
TPSA
122.9100
HBA / HBD
6 / 4
Rotatable bonds
16
Heavy atoms / rings
34 / 1
Activity summary
IC50 unknown 42.00000000 nM
1 activity record(s) imported
InChIKey
NIEPJCNTJPSOBO-GBAJDQEWSA-N
SMILES
CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCC(=O)NC)c1)C(C)C
Aliases
BDBM18273 (preferred) (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-({4-methoxy-3-[(methylcarbamoyl)methoxy]phenyl}methyl)-2,8-dimethylnonanamide (source_name) BDBM18273 (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:BDBM18273 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM18273 Open - 10.1021/jm070314y PMID: 17824679
PubChem CID10367849 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(OCC(=O)NC)c1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000350/BDB000350.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000350/BDB000350.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000350/BDB000350.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000350/BDB000350.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000350/BDB000350.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM18273 IC50 42 nM High DOI: 10.1021/jm070314y
PMID: 17824679 		1