< Back to small molecule database

BDBM50077667

E3L045384
Internal ID: BDB045384
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045384/BDB045384.sdf
Basic Properties
Compound ID
E3L045384
Internal ID
BDB045384
Molecular formula
C33H37NO3
Molecular weight
495.663000
Exact mass
495.277344
XLogP
6.8779
TPSA
39.7200
HBA / HBD
4 / 1
Rotatable bonds
12
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 100.00000000 nM
1 activity record(s) imported
InChIKey
VWNFECAXKISCQZ-SAIUNTKASA-N
SMILES
c1ccc(COCCCCOc2ccc([C@H]3CCNC[C@@H]3OCc3ccc4ccccc4c3)cc2)cc1
Aliases
BDBM50077667 (preferred) (3R,4R)-4-[4-(4-Benzyloxy-butoxy)-phenyl]-3-(naphthalen-2-ylmethoxy)-piperidine (source_name) BDBM50077667 (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:BDBM50077667 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50077667 Open - 10.1016/s0960-894x(99)00195-x PMID: 10360744
PubChem CID44279024 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1ccc(COCCCCOc2ccc([C@H]3CCNC[C@@H]3OCc3ccc4ccccc4c3)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045384/BDB045384.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045384/BDB045384.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045384/BDB045384.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045384/BDB045384.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045384/BDB045384.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50077667 IC50 100 nM High DOI: 10.1016/s0960-894x(99)00195-x
PMID: 10360744 		1