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BDBM50028527

E3L044619
Internal ID: BDB044619
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044619/BDB044619.sdf
Basic Properties
Compound ID
E3L044619
Internal ID
BDB044619
Molecular formula
C22H35N3O5
Molecular weight
421.538000
Exact mass
421.257671
XLogP
0.7620
TPSA
130.7500
HBA / HBD
6 / 4
Rotatable bonds
11
Heavy atoms / rings
30 / 1
Activity summary
Ki unknown 2440000.00000000 nM
1 activity record(s) imported
InChIKey
SNBUAFNIUOIFRG-VJANTYMQSA-N
SMILES
COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](O)[C@@H](N)CC(C)C)C(C)C
Aliases
BDBM50028527 (preferred) 2-[2-(3-Amino-2-hydroxy-5-methyl-hexanoylamino)-3-methyl-butyrylamino]-3-phenyl-propionic acid methyl ester (source_name) BDBM50028527 (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:BDBM50028527 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50028527 Open - 10.1021/jm00347a024 PMID: 7045370
PubChem CID44370882 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](O)[C@@H](N)CC(C)C)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044619/BDB044619.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044619/BDB044619.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044619/BDB044619.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044619/BDB044619.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044619/BDB044619.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50028527 Ki 2440000 nM Low DOI: 10.1021/jm00347a024
PMID: 7045370 		1