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BDBM18349

E3L000426
Internal ID: BDB000426
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB000426/BDB000426.sdf
Basic Properties
Compound ID
E3L000426
Internal ID
BDB000426
Molecular formula
C32H57N3O5
Molecular weight
563.824000
Exact mass
563.429822
XLogP
3.6680
TPSA
106.2800
HBA / HBD
7 / 3
Rotatable bonds
19
Heavy atoms / rings
40 / 2
Activity summary
IC50 unknown 2.00000000 nM
1 activity record(s) imported
InChIKey
YPPZEAOHIDLQFO-KRCBVYEFSA-N
SMILES
COCCCCc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCN2CCOCC2)C(C)C)C(C)C)ccc1OC
Aliases
BDBM18349 (preferred) (2S,4S,5S,7S)-5-amino-4-hydroxy-7-{[4-methoxy-3-(4-methoxybutyl)phenyl]methyl}-8-methyl-N-[2-(morpholin-4-yl)ethyl]-2-(propan-2-yl)nonanamide (source_name) BDBM18349 (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:BDBM18349 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM18349 Open - 10.1021/jm070316i PMID: 17824680
PubChem CID23625652 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCCc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCN2CCOCC2)C(C)C)C(C)C)ccc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000426/BDB000426.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000426/BDB000426.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000426/BDB000426.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000426/BDB000426.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000426/BDB000426.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM18349 IC50 2 nM Very high DOI: 10.1021/jm070316i
PMID: 17824680 		1