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BDBM50226306

E3L048917
Internal ID: BDB048917
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB048917/BDB048917.sdf
Basic Properties
Compound ID
E3L048917
Internal ID
BDB048917
Molecular formula
C46H63N5O10
Molecular weight
846.035000
Exact mass
845.457493
XLogP
3.4931
TPSA
221.4900
HBA / HBD
10 / 7
Rotatable bonds
24
Heavy atoms / rings
61 / 3
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
WPCFURQHDKJTAG-BUASJALBSA-N
SMILES
COC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Aliases
BDBM50226306 (preferred) BDBM50226306 (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:BDBM50226306 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50226306 Open - 10.1021/jm00157a006 PMID: 3543358
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048917/BDB048917.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048917/BDB048917.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048917/BDB048917.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048917/BDB048917.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048917/BDB048917.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50226306 IC50 >10000 nM Low DOI: 10.1021/jm00157a006
PMID: 3543358 		1