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BDBM50016053

E3L043913
Internal ID: BDB043913
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043913/BDB043913.sdf
Basic Properties
Compound ID
E3L043913
Internal ID
BDB043913
Molecular formula
C44H62N4O7S
Molecular weight
791.068000
Exact mass
790.433921
XLogP
5.6116
TPSA
168.9200
HBA / HBD
7 / 5
Rotatable bonds
21
Heavy atoms / rings
56 / 3
Activity summary
IC50 unknown 5400.00000000 nM
1 activity record(s) imported
InChIKey
VJRWDANKAOYHTI-BSCFMPMISA-N
SMILES
CC(C)C[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)[S+]([O-])C[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1
Aliases
BDBM50016053 (preferred) BDBM50016053 (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:BDBM50016053 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50016053 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)C[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)[S+]([O-])C[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043913/BDB043913.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043913/BDB043913.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043913/BDB043913.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043913/BDB043913.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043913/BDB043913.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50016053 IC50 5400 nM Low DOI: 10.1021/jm00164a058
PMID: 2405159 		1