< Back to small molecule database

BDBM343854

E3L015114
Internal ID: BDB015114
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB015114/BDB015114.sdf
Basic Properties
Compound ID
E3L015114
Internal ID
BDB015114
Molecular formula
C26H26N2O3
Molecular weight
414.505000
Exact mass
414.194343
XLogP
3.3950
TPSA
61.8000
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
OZLUBKSIOHYRGU-UHFFFAOYSA-N
SMILES
O=C1NCc2ccc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)cc21
Aliases
BDBM343854 (preferred) 6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2,3-dihydroisoindol-1-one (source_name) BDBM343854 (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:BDBM343854 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM343854 Open - 10.7270/Q26975QQ
PubChem CID90335172 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NCc2ccc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015114/BDB015114.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015114/BDB015114.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015114/BDB015114.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015114/BDB015114.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015114/BDB015114.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM343854 IC50 550 nM Moderate DOI: 10.7270/Q26975QQ 1