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BDBM343960

E3L015219
Internal ID: BDB015219
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB015219/BDB015219.sdf
Basic Properties
Compound ID
E3L015219
Internal ID
BDB015219
Molecular formula
C26H29N7O
Molecular weight
455.566000
Exact mass
455.243359
XLogP
2.4687
TPSA
91.1300
HBA / HBD
7 / 3
Rotatable bonds
7
Heavy atoms / rings
34 / 6
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
VWPCEHMJRAUOOY-UHFFFAOYSA-N
SMILES
OC(CNc1cc(-c2ncc3ccn(C4CNC4)c3n2)ccn1)CN1CCc2ccccc2C1
Aliases
BDBM343960 (preferred) 1-[[4-[7-(azetidin-3-yl)pyrrolo[2,3-d]pyrimidin-2-yl]-2-pyridinyl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol (source_name) BDBM343960 (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:BDBM343960 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM343960 Open - 10.7270/Q26975QQ
PubChem CID90335450 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready OC(CNc1cc(-c2ncc3ccn(C4CNC4)c3n2)ccn1)CN1CCc2ccccc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015219/BDB015219.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015219/BDB015219.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015219/BDB015219.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015219/BDB015219.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015219/BDB015219.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM343960 IC50 <100 nM High DOI: 10.7270/Q26975QQ 1