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BDBM50077671

E3L045388
Internal ID: BDB045388
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045388/BDB045388.sdf
Basic Properties
Compound ID
E3L045388
Internal ID
BDB045388
Molecular formula
C31H29N3O3
Molecular weight
491.591000
Exact mass
491.220892
XLogP
6.1311
TPSA
69.4100
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 41.00000000 nM
1 activity record(s) imported
InChIKey
OEZGSINKBODXCV-WDYNHAJCSA-N
SMILES
c1ccc(-c2noc(COc3ccc([C@H]4CCNC[C@@H]4OCc4ccc5ccccc5c4)cc3)n2)cc1
Aliases
BDBM50077671 (preferred) (3R,4R)-3-(Naphthalen-2-ylmethoxy)-4-[4-(3-phenyl-[1,2,4]oxadiazol-5-ylmethoxy)-phenyl]-piperidine (source_name) BDBM50077671 (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:BDBM50077671 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50077671 Open - 10.1016/s0960-894x(99)00195-x PMID: 10360744
PubChem CID44279486 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1ccc(-c2noc(COc3ccc([C@H]4CCNC[C@@H]4OCc4ccc5ccccc5c4)cc3)n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045388/BDB045388.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045388/BDB045388.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045388/BDB045388.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045388/BDB045388.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045388/BDB045388.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50077671 IC50 41 nM High DOI: 10.1016/s0960-894x(99)00195-x
PMID: 10360744 		1