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BDBM343847

E3L015107
Internal ID: BDB015107
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB015107/BDB015107.sdf
Basic Properties
Compound ID
E3L015107
Internal ID
BDB015107
Molecular formula
C25H26N4O2
Molecular weight
414.509000
Exact mass
414.205576
XLogP
3.4333
TPSA
63.4100
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
31 / 5
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
NNEHUZIKNKWOGK-UHFFFAOYSA-N
SMILES
Cn1ccc2cnc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)nc21
Aliases
BDBM343847 (preferred) 1-(3,4-dihydroisoquinolin-2(1H)-yl)-3-(3-(7-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)phenoxy)propan-2-ol (source_name) BDBM343847 (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:BDBM343847 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM343847 Open - 10.7270/Q26975QQ
PubChem CID90248371 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ccc2cnc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)nc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015107/BDB015107.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015107/BDB015107.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015107/BDB015107.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015107/BDB015107.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015107/BDB015107.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM343847 IC50 <100 nM High DOI: 10.7270/Q26975QQ 1