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BDBM343945

E3L015204
Internal ID: BDB015204
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB015204/BDB015204.sdf
Basic Properties
Compound ID
E3L015204
Internal ID
BDB015204
Molecular formula
C24H26N6O
Molecular weight
414.513000
Exact mass
414.216809
XLogP
2.8614
TPSA
79.1000
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
31 / 5
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
NQMDFLAWMADNQY-UHFFFAOYSA-N
SMILES
Cn1ccc2cnc(-c3ccnc(NCC(O)CN4CCc5ccccc5C4)c3)nc21
Aliases
BDBM343945 (preferred) 1-(3,4-dihydroisoquinolin-2(1H)-yl)-3-((4-(7-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)pyridin-2-yl)amino)propan-2-ol (source_name) BDBM343945 (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:BDBM343945 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM343945 Open - 10.7270/Q26975QQ
PubChem CID86729293 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ccc2cnc(-c3ccnc(NCC(O)CN4CCc5ccccc5C4)c3)nc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015204/BDB015204.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015204/BDB015204.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015204/BDB015204.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015204/BDB015204.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015204/BDB015204.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM343945 IC50 <100 nM High DOI: 10.7270/Q26975QQ 1