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BDBM50238594

E3L049412
Internal ID: BDB049412
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB049412/BDB049412.sdf
Basic Properties
Compound ID
E3L049412
Internal ID
BDB049412
Molecular formula
C20H20FNO2
Molecular weight
325.383000
Exact mass
325.147807
XLogP
3.6398
TPSA
41.4900
HBA / HBD
3 / 2
Rotatable bonds
7
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 18000.00000000 nM
2 activity record(s) imported
InChIKey
ZKYDMIUMCJOIHQ-UHFFFAOYSA-N
SMILES
OCCNCc1c(OCc2ccccc2F)ccc2ccccc12
Aliases
BDBM50238594 (preferred) 2-[[2-[(2-Fluorophenyl)methoxy]naphthalen-1-yl]methylamino]ethanol (source_name) BDBM50238594 (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:BDBM50238594 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50238594 Open - 10.1021/acs.jmedchem.7b00587 PMID: 28650658
PubChem CID4715831 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready OCCNCc1c(OCc2ccccc2F)ccc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049412/BDB049412.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049412/BDB049412.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049412/BDB049412.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049412/BDB049412.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049412/BDB049412.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50238594 IC50 18000 nM Low DOI: 10.1021/acs.jmedchem.7b00587
PMID: 28650658 		1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50238594 IC50 172000 nM Low DOI: 10.1021/acs.jmedchem.7b00587
PMID: 28650658 		1