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BDBM50279761

E3L050848
Internal ID: BDB050848
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050848/BDB050848.sdf
Basic Properties
Compound ID
E3L050848
Internal ID
BDB050848
Molecular formula
C42H64N6O8
Molecular weight
781.008000
Exact mass
780.478563
XLogP
2.0413
TPSA
229.0500
HBA / HBD
8 / 8
Rotatable bonds
24
Heavy atoms / rings
56 / 2
Activity summary
IC50 unknown 190.00000000 nM
1 activity record(s) imported
InChIKey
JXZJQCOOEKBBSR-XRSSCVGRSA-N
SMILES
CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(N)=O
Aliases
BDBM50279761 (preferred) BDBM50279761 (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:BDBM50279761 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50279761 Open - 10.1021/jm00157a006 PMID: 3543358
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050848/BDB050848.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050848/BDB050848.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050848/BDB050848.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050848/BDB050848.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050848/BDB050848.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50279761 IC50 190 nM Moderate DOI: 10.1021/jm00157a006
PMID: 3543358 		1