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BDBM50040390

E3L044767
Internal ID: BDB044767
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044767/BDB044767.sdf
Basic Properties
Compound ID
E3L044767
Internal ID
BDB044767
Molecular formula
C31H55N2O6P
Molecular weight
582.763000
Exact mass
582.379774
XLogP
5.8504
TPSA
124.9600
HBA / HBD
5 / 4
Rotatable bonds
21
Heavy atoms / rings
40 / 1
Activity summary
IC50 unknown 2.80000000 nM
1 activity record(s) imported
InChIKey
SHPKRKFYFPWCTG-DZUOILHNSA-N
SMILES
CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCCC)OP(=O)(O)CCCc1ccccc1)C(C)C
Aliases
BDBM50040390 (preferred) [(2S)-1-[[(4S,5S,7S)-7-(butylcarbamoyl)-5-hydroxy-2,8-dimethylnonan-4-yl]amino]-1-oxohexan-2-yl]oxy-(3-phenylpropyl)phosphinic acid (source_name) BDBM50040390 (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:BDBM50040390 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50040390 Open - 10.1021/jm00030a008 PMID: 8120867
PubChem CID44364036 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCCC)OP(=O)(O)CCCc1ccccc1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044767/BDB044767.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044767/BDB044767.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044767/BDB044767.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044767/BDB044767.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044767/BDB044767.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50040390 IC50 2.8 nM Very high DOI: 10.1021/jm00030a008
PMID: 8120867 		1