< Back to small molecule database

BDBM50271661

E3L050586
Internal ID: BDB050586
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB050586/BDB050586.sdf
Basic Properties
Compound ID
E3L050586
Internal ID
BDB050586
Molecular formula
C26H25NO2
Molecular weight
383.491000
Exact mass
383.188529
XLogP
5.2420
TPSA
41.4900
HBA / HBD
3 / 2
Rotatable bonds
8
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 2800.00000000 nM
2 activity record(s) imported
InChIKey
SSIYPAHHMJMQFK-UHFFFAOYSA-N
SMILES
OC(CNCc1c(OCc2ccccc2)ccc2ccccc12)c1ccccc1
Aliases
BDBM50271661 (preferred) 2-({[2-(Benzyloxy)naphthalen-1-yl]methyl}amino)-1-phenylethanol (source_name) BDBM50271661 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q9BQA1 WDR77;MEP50;WD45;HKMT1069;Nbla10071
Methylosome protein WDR77		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50271661 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50271661 Open - 10.1016/j.bmcl.2018.03.087; 10.1021/acs.jmedchem.8b00598 PMID: 29628326; 29870258
PubChem CID4720258 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready OC(CNCc1c(OCc2ccccc2)ccc2ccccc12)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050586/BDB050586.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050586/BDB050586.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050586/BDB050586.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050586/BDB050586.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050586/BDB050586.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50271661 IC50 2800 nM Low DOI: 10.1016/j.bmcl.2018.03.087
PMID: 29628326 		1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50271661 IC50 2800 nM Low DOI: 10.1021/acs.jmedchem.8b00598
PMID: 29870258 		1