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BDBM347292

E3L015817
Internal ID: BDB015817
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB015817/BDB015817.sdf
Basic Properties
Compound ID
E3L015817
Internal ID
BDB015817
Molecular formula
C35H42F3N3O6
Molecular weight
657.730000
Exact mass
657.302571
XLogP
4.5046
TPSA
125.9900
HBA / HBD
6 / 4
Rotatable bonds
17
Heavy atoms / rings
47 / 3
Activity summary
IC50 > 30000.00000000 nM
1 activity record(s) imported
InChIKey
BVYNJOYUTUHWGM-DWDWHFOYSA-N
SMILES
COc1ccc(OC(F)(F)F)cc1CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCC(=O)NCCc1ccccc1)C(C)C
Aliases
BDBM347292 (preferred) (4S,5S)-4-hydroxy-5-{(S)-2-[2-(2-methoxy-5-trifluoromethoxyphenyl)acetylamino]-3-methylbutyrylamino}-6-phenylhexanoic acid N-phenethylamide (source_name) BDBM347292 (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:BDBM347292 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM347292 Open - 10.7270/Q2HD7XR3
PubChem CID86582484 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(OC(F)(F)F)cc1CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCC(=O)NCCc1ccccc1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015817/BDB015817.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015817/BDB015817.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015817/BDB015817.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015817/BDB015817.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015817/BDB015817.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM347292 IC50 >30000 nM Low DOI: 10.7270/Q2HD7XR3 1