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BDBM595597

E3L029558
Internal ID: BDB029558
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB029558/BDB029558.sdf
Basic Properties
Compound ID
E3L029558
Internal ID
BDB029558
Molecular formula
C25H26N4O2
Molecular weight
414.509000
Exact mass
414.205576
XLogP
2.5611
TPSA
69.5600
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 158.00000000 nM
1 activity record(s) imported
InChIKey
VOCOIASHHRWHLC-UHFFFAOYSA-N
SMILES
O=C1c2cc(-c3cncnc3)ccc2CCN1CC(O)CN1CCc2ccccc2C1
Aliases
BDBM595597 (preferred) 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-pyrimidin-5-yl-3,4-dihydroisoquinolin-1-one (source_name) BDBM595597 (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:BDBM595597 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM595597 Open - 10.7270/Q28K7F1F
PubChem CID139467920 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1c2cc(-c3cncnc3)ccc2CCN1CC(O)CN1CCc2ccccc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029558/BDB029558.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029558/BDB029558.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029558/BDB029558.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029558/BDB029558.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029558/BDB029558.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM595597 IC50 158 nM Moderate DOI: 10.7270/Q28K7F1F 1