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BDBM50009900

E3L043609
Internal ID: BDB043609
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043609/BDB043609.sdf
Basic Properties
Compound ID
E3L043609
Internal ID
BDB043609
Molecular formula
C41H59F2N7O10S
Molecular weight
880.025000
Exact mass
879.401219
XLogP
1.6573
TPSA
227.8000
HBA / HBD
11 / 5
Rotatable bonds
23
Heavy atoms / rings
61 / 4
Activity summary
IC50 unknown 3.30000000 nM
1 activity record(s) imported
InChIKey
BDLMJZOINZIDFC-UHFFFAOYSA-N
SMILES
CC(C)CC(NC(=O)C(CCCCNC(=O)OCc1ccccc1)NC(=O)C(Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)C(F)(F)C(=O)N1CCOC(CCN)C1
Aliases
BDBM50009900 (preferred) BDBM50009900 (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:BDBM50009900 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50009900 Open - 10.1021/jm00108a004 PMID: 1901910
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CC(NC(=O)C(CCCCNC(=O)OCc1ccccc1)NC(=O)C(Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)C(F)(F)C(=O)N1CCOC(CCN)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043609/BDB043609.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043609/BDB043609.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043609/BDB043609.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043609/BDB043609.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043609/BDB043609.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50009900 IC50 3.3 nM Very high DOI: 10.1021/jm00108a004
PMID: 1901910 		1