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BDBM50016024

E3L043884
Internal ID: BDB043884
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043884/BDB043884.sdf
Basic Properties
Compound ID
E3L043884
Internal ID
BDB043884
Molecular formula
C49H71N5O8S
Molecular weight
890.201000
Exact mass
889.502335
XLogP
4.5049
TPSA
209.0200
HBA / HBD
8 / 7
Rotatable bonds
27
Heavy atoms / rings
63 / 3
Activity summary
IC50 unknown 2000.00000000 nM
1 activity record(s) imported
InChIKey
BQYMPVMWMLOQIE-CFENWSBOSA-N
SMILES
CC(C)CC(=O)N[C@@H](Cc1ccccc1)C[S+]([O-])[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(O)CC(=O)NCc1ccccc1
Aliases
BDBM50016024 (preferred) BDBM50016024 (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:BDBM50016024 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50016024 Open - 10.1021/jm00164a058 PMID: 2405159
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[S+]([O-])[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(O)CC(=O)NCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043884/BDB043884.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043884/BDB043884.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043884/BDB043884.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043884/BDB043884.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043884/BDB043884.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50016024 IC50 2000 nM Low DOI: 10.1021/jm00164a058
PMID: 2405159 		1