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BDBM343959

E3L015218
Internal ID: BDB015218
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB015218/BDB015218.sdf
Basic Properties
Compound ID
E3L015218
Internal ID
BDB015218
Molecular formula
C29H33N5O2
Molecular weight
483.616000
Exact mass
483.263425
XLogP
3.8208
TPSA
75.4400
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
36 / 6
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
SBFMFZNHNVQTIF-UHFFFAOYSA-N
SMILES
OC(COc1cccc(-c2ncc3ccn(C4CCNCC4)c3n2)c1)CN1CCc2ccccc2C1
Aliases
BDBM343959 (preferred) 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenoxy]propan-2-ol (source_name) BDBM343959 (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:BDBM343959 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM343959 Open - 10.7270/Q26975QQ
PubChem CID90335457 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready OC(COc1cccc(-c2ncc3ccn(C4CCNCC4)c3n2)c1)CN1CCc2ccccc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015218/BDB015218.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015218/BDB015218.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015218/BDB015218.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015218/BDB015218.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015218/BDB015218.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM343959 IC50 <100 nM High DOI: 10.7270/Q26975QQ 1