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BDBM50139110

E3L046548
Internal ID: BDB046548
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB046548/BDB046548.sdf
Basic Properties
Compound ID
E3L046548
Internal ID
BDB046548
Molecular formula
C28H45N3O6
Molecular weight
519.683000
Exact mass
519.330836
XLogP
2.6590
TPSA
144.8300
HBA / HBD
5 / 5
Rotatable bonds
17
Heavy atoms / rings
37 / 1
Activity summary
Ki unknown 24400.00000000 nM
1 activity record(s) imported
InChIKey
KWRXVLZWXUNSLX-SBFWRKJZSA-N
SMILES
CCC[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
BDBM50139110 (preferred) (S)-N-((1S,2S,4R)-1-Benzyl-2-hydroxy-4-isobutylcarbamoyl-heptyl)-2-(3-methyl-butyrylamino)-succinamic acid (source_name) BDBM50139110 (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:BDBM50139110 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50139110 Open - 10.1016/j.bmcl.2003.11.061 PMID: 14741251
PubChem CID44370558 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC[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/BDB046548/BDB046548.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046548/BDB046548.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046548/BDB046548.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046548/BDB046548.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046548/BDB046548.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50139110 Ki 24400 nM Low DOI: 10.1016/j.bmcl.2003.11.061
PMID: 14741251 		1