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BDBM343882

E3L015141
Internal ID: BDB015141
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB015141/BDB015141.sdf
Basic Properties
Compound ID
E3L015141
Internal ID
BDB015141
Molecular formula
C26H27N3O2
Molecular weight
413.521000
Exact mass
413.210327
XLogP
4.0383
TPSA
50.5200
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
31 / 5
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
LCAFUBIHLJBTGT-UHFFFAOYSA-N
SMILES
Cn1ccc2ccc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)nc21
Aliases
BDBM343882 (preferred) 1-(3,4-dihydroisoquinolin-2(1H)-yl)-3-(3-(1-methyl-1H-pyrrolo[2,3-b]pyridin-6-yl)phenoxy)propan-2-ol (source_name) BDBM343882 (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:BDBM343882 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM343882 Open - 10.7270/Q26975QQ
PubChem CID86729269 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ccc2ccc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)nc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015141/BDB015141.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015141/BDB015141.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015141/BDB015141.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015141/BDB015141.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015141/BDB015141.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM343882 IC50 <100 nM High DOI: 10.7270/Q26975QQ 1