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BDBM50014127

E3L043848
Internal ID: BDB043848
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043848/BDB043848.sdf
Basic Properties
Compound ID
E3L043848
Internal ID
BDB043848
Molecular formula
C46H57N7O9
Molecular weight
852.002000
Exact mass
851.421776
XLogP
4.7902
TPSA
246.0500
HBA / HBD
11 / 9
Rotatable bonds
21
Heavy atoms / rings
62 / 5
Activity summary
IC50 unknown 3200.00000000 nM
2 activity record(s) imported
InChIKey
BLLOOYTWZGTZCO-CFIUNWDHSA-N
SMILES
COC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)n1c(O)ccc(NC(O)OCc2ccccc2)c(=O)[nH]c(Cc2ccccc2)c1O
Aliases
BDBM50014127 (preferred) BDBM50014127 (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:BDBM50014127 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50014127 Open - 10.1021/jm00171a034; 10.1021/jm00171a033 PMID: 2202829; 2202828
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)n1c(O)ccc(NC(O)OCc2ccccc2)c(=O)[nH]c(Cc2ccccc2)c1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043848/BDB043848.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043848/BDB043848.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043848/BDB043848.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043848/BDB043848.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043848/BDB043848.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50014127 IC50 3200 nM Low DOI: 10.1021/jm00171a034
PMID: 2202829 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50014127 IC50 3200 nM Low DOI: 10.1021/jm00171a033
PMID: 2202828 		1