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Aliskiren Acid Impurity

E3L000424
Internal ID: BDB000424
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB000424/BDB000424.sdf
Basic Properties
Compound ID
E3L000424
Internal ID
BDB000424
Molecular formula
C30H52N2O7
Molecular weight
552.753000
Exact mass
552.377452
XLogP
3.8928
TPSA
140.3400
HBA / HBD
7 / 4
Rotatable bonds
19
Heavy atoms / rings
39 / 1
Activity summary
IC50 unknown 3.00000000 nM
1 activity record(s) imported
InChIKey
LRZFGPAQWQGXCX-QORCZRPOSA-N
SMILES
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)O)C(C)C)C(C)C)ccc1OC
Aliases
BDBM18347 (preferred) Aliskiren Acid Impurity (source_name) BDBM18347 (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:BDBM18347 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM18347 Open - 10.1021/jm070316i PMID: 17824680
PubChem CID23625650 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)O)C(C)C)C(C)C)ccc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000424/BDB000424.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000424/BDB000424.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000424/BDB000424.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000424/BDB000424.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000424/BDB000424.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM18347 IC50 3 nM Very high DOI: 10.1021/jm070316i
PMID: 17824680 		1