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BDBM50046804

E3L044904
Internal ID: BDB044904
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044904/BDB044904.sdf
Basic Properties
Compound ID
E3L044904
Internal ID
BDB044904
Molecular formula
C38H53N5O5S
Molecular weight
691.939000
Exact mass
691.376741
XLogP
4.3964
TPSA
153.5400
HBA / HBD
8 / 5
Rotatable bonds
19
Heavy atoms / rings
49 / 4
Activity summary
IC50 unknown 37.00000000 nM
1 activity record(s) imported
InChIKey
UEDBHZMPFGYFPJ-DIIQFSBDSA-N
SMILES
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)NCCc1ccccn1)Cc1ccccc1
Aliases
BDBM50046804 (preferred) BDBM50046804 (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:BDBM50046804 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50046804 Open - 10.1021/jm00056a006 PMID: 8474102
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)NCCc1ccccn1)Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044904/BDB044904.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044904/BDB044904.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044904/BDB044904.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044904/BDB044904.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044904/BDB044904.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50046804 IC50 37 nM High DOI: 10.1021/jm00056a006
PMID: 8474102 		1