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BDBM50139109

E3L046547
Internal ID: BDB046547
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB046547/BDB046547.sdf
Basic Properties
Compound ID
E3L046547
Internal ID
BDB046547
Molecular formula
C29H45N3O8
Molecular weight
563.692000
Exact mass
563.320665
XLogP
1.8121
TPSA
171.1300
HBA / HBD
7 / 5
Rotatable bonds
18
Heavy atoms / rings
40 / 1
Activity summary
Ki unknown 1900.00000000 nM
1 activity record(s) imported
InChIKey
FQFQVINPQPAWNY-ROHNOIKCSA-N
SMILES
CC(=O)OCC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NC(=O)CC(C)C)C(=O)O)C(=O)NCC(C)C
Aliases
BDBM50139109 (preferred) (S)-N-((1S,2S,4R)-6-Acetoxy-1-benzyl-2-hydroxy-4-isobutylcarbamoyl-hexyl)-2-(3-methyl-butyrylamino)-succinamic acid (source_name) BDBM50139109 (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:BDBM50139109 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50139109 Open - 10.1016/j.bmcl.2003.11.061 PMID: 14741251
PubChem CID44370533 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)OCC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NC(=O)CC(C)C)C(=O)O)C(=O)NCC(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046547/BDB046547.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046547/BDB046547.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046547/BDB046547.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046547/BDB046547.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046547/BDB046547.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50139109 Ki 1900 nM Low DOI: 10.1016/j.bmcl.2003.11.061
PMID: 14741251 		1