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BDBM50462567

E3L057120
Internal ID: BDB057120
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB057120/BDB057120.sdf
Basic Properties
Compound ID
E3L057120
Internal ID
BDB057120
Molecular formula
C20H20ClNO2
Molecular weight
341.838000
Exact mass
341.118257
XLogP
4.1541
TPSA
41.4900
HBA / HBD
3 / 2
Rotatable bonds
7
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 35600.00000000 nM
1 activity record(s) imported
InChIKey
WHNXQKIPNNLBQD-UHFFFAOYSA-N
SMILES
OCCNCc1c(OCc2ccc(Cl)cc2)ccc2ccccc12
Aliases
BDBM50462567 (preferred) 2-[({2-[(4-Chlorobenzyl)oxy]-1-naphthyl}methyl)amino]ethanol (source_name) BDBM50462567 (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:BDBM50462567 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50462567 Open - 10.1021/acs.jmedchem.8b00598 PMID: 29870258
PubChem CID1977101 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready OCCNCc1c(OCc2ccc(Cl)cc2)ccc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057120/BDB057120.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057120/BDB057120.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057120/BDB057120.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057120/BDB057120.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057120/BDB057120.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50462567 IC50 35600 nM Low DOI: 10.1021/acs.jmedchem.8b00598
PMID: 29870258 		1