< Back to small molecule database

BDBM50006169

E3L043360
Internal ID: BDB043360
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043360/BDB043360.sdf
Basic Properties
Compound ID
E3L043360
Internal ID
BDB043360
Molecular formula
C38H64N2O5
Molecular weight
628.939000
Exact mass
628.481523
XLogP
6.8250
TPSA
99.1000
HBA / HBD
5 / 3
Rotatable bonds
19
Heavy atoms / rings
45 / 3
Activity summary
IC50 unknown 1100.00000000 nM
1 activity record(s) imported
InChIKey
AMJSWVFWQUQBKY-CPDVWBMRSA-N
SMILES
CCCCC1CCN(C(=O)[C@H](Cc2ccccc2)O[C@@H](CCCC)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)CC1
Aliases
BDBM50006169 (preferred) (2S)-2-[(2S)-1-(4-butylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]oxy-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]hexanamide (source_name) BDBM50006169 (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:BDBM50006169 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50006169 Open - 10.1021/jm00088a006 PMID: 1588554
PubChem CID15172809 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCC1CCN(C(=O)[C@H](Cc2ccccc2)O[C@@H](CCCC)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043360/BDB043360.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043360/BDB043360.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043360/BDB043360.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043360/BDB043360.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043360/BDB043360.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50006169 IC50 1100 nM Low DOI: 10.1021/jm00088a006
PMID: 1588554 		1