< Back to small molecule database

BDBM595625

E3L029586
Internal ID: BDB029586
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB029586/BDB029586.sdf
Basic Properties
Compound ID
E3L029586
Internal ID
BDB029586
Molecular formula
C24H24N6O2
Molecular weight
428.496000
Exact mass
428.196074
XLogP
2.3493
TPSA
96.1700
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 22.00000000 nM
1 activity record(s) imported
InChIKey
USALWHPSERFAIH-UHFFFAOYSA-N
SMILES
O=c1c2cc(Nc3ccnnc3)ccc2cnn1CC(O)CN1CCc2ccccc2C1
Aliases
BDBM595625 (preferred) 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(pyridazin-4-ylamino)phthalazin-1-one (source_name) BDBM595625 (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:BDBM595625 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM595625 Open - 10.7270/Q28K7F1F
PubChem CID139468033 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1c2cc(Nc3ccnnc3)ccc2cnn1CC(O)CN1CCc2ccccc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029586/BDB029586.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029586/BDB029586.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029586/BDB029586.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029586/BDB029586.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029586/BDB029586.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM595625 IC50 22 nM High DOI: 10.7270/Q28K7F1F 1