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BDBM343990

E3L015249
Internal ID: BDB015249
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB015249/BDB015249.sdf
Basic Properties
Compound ID
E3L015249
Internal ID
BDB015249
Molecular formula
C18H22N2O2
Molecular weight
298.386000
Exact mass
298.168128
XLogP
2.0174
TPSA
45.5900
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 25000.00000000 nM
1 activity record(s) imported
InChIKey
ZQUJLYOROJEKOA-UHFFFAOYSA-N
SMILES
OC(COCc1ccncc1)CN1CCc2ccccc2C1
Aliases
BDBM343990 (preferred) 1-(3,4-dihydroisoquinolin-2(1H)-yl)-3-(pyridin-4-ylmethoxy)propan-2-ol (source_name) BDBM343990 (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:BDBM343990 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM343990 Open - 10.7270/Q26975QQ
PubChem CID90248323 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready OC(COCc1ccncc1)CN1CCc2ccccc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015249/BDB015249.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015249/BDB015249.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015249/BDB015249.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015249/BDB015249.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015249/BDB015249.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM343990 IC50 25000 nM Low DOI: 10.7270/Q26975QQ 1