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BDBM50330356

E3L052890
Internal ID: BDB052890
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052890/BDB052890.sdf
Basic Properties
Compound ID
E3L052890
Internal ID
BDB052890
Molecular formula
C22H22BrNO
Molecular weight
396.328000
Exact mass
395.088476
XLogP
5.2646
TPSA
21.2600
HBA / HBD
2 / 1
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 5000.00000000 nM
1 activity record(s) imported
InChIKey
UHWXWBPDHHMNSG-YADHBBJMSA-N
SMILES
Brc1ccc([C@H]2CCNC[C@@H]2OCc2ccc3ccccc3c2)cc1
Aliases
BDBM50330356 (preferred) (3R,4R)-4-(4-Bromophenyl)-3-(2-naphthylmethoxy)piperidine (source_name) BDBM50330356 (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:BDBM50330356 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50330356 Open - 10.1021/jm901885s PMID: 20731374
PubChem CID49867582 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Brc1ccc([C@H]2CCNC[C@@H]2OCc2ccc3ccccc3c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052890/BDB052890.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052890/BDB052890.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052890/BDB052890.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052890/BDB052890.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052890/BDB052890.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50330356 IC50 5000 nM Low DOI: 10.1021/jm901885s
PMID: 20731374 		1