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BDBM50006846

E3L043432
Internal ID: BDB043432
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043432/BDB043432.sdf
Basic Properties
Compound ID
E3L043432
Internal ID
BDB043432
Molecular formula
C32H44F2N6O8S2
Molecular weight
742.868000
Exact mass
742.263011
XLogP
1.7532
TPSA
199.1200
HBA / HBD
11 / 4
Rotatable bonds
17
Heavy atoms / rings
50 / 4
Activity summary
IC50 unknown 0.54000000 nM
1 activity record(s) imported
InChIKey
ZEYSVLZKQXCERB-GSDHBNRESA-N
SMILES
CCOC(=O)C(F)(F)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
Aliases
BDBM50006846 (preferred) BDBM50006846 (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:BDBM50006846 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50006846 Open - 10.1021/jm00092a006 PMID: 1635057
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)C(F)(F)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043432/BDB043432.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043432/BDB043432.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043432/BDB043432.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043432/BDB043432.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043432/BDB043432.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50006846 IC50 0.54 nM Very high DOI: 10.1021/jm00092a006
PMID: 1635057 		1