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BDBM50077675

E3L045392
Internal ID: BDB045392
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045392/BDB045392.sdf
Basic Properties
Compound ID
E3L045392
Internal ID
BDB045392
Molecular formula
C30H28N4O3
Molecular weight
492.579000
Exact mass
492.216141
XLogP
5.5261
TPSA
82.3000
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 880.00000000 nM
1 activity record(s) imported
InChIKey
QPQFSWJMOXNXDH-IZLXSDGUSA-N
SMILES
c1cncc(-c2noc(COc3ccc([C@H]4CCNC[C@@H]4OCc4ccc5ccccc5c4)cc3)n2)c1
Aliases
BDBM50077675 (preferred) 3-(5-{4-[(3R,4R)-3-(Naphthalen-2-ylmethoxy)-piperidin-4-yl]-phenoxymethyl}-[1,2,4]oxadiazol-3-yl)-pyridine (source_name) BDBM50077675 (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:BDBM50077675 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50077675 Open - 10.1016/s0960-894x(99)00195-x PMID: 10360744
PubChem CID44279501 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1cncc(-c2noc(COc3ccc([C@H]4CCNC[C@@H]4OCc4ccc5ccccc5c4)cc3)n2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045392/BDB045392.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045392/BDB045392.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045392/BDB045392.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045392/BDB045392.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045392/BDB045392.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50077675 IC50 880 nM Moderate DOI: 10.1016/s0960-894x(99)00195-x
PMID: 10360744 		1