< Back to small molecule database

BDBM595587

E3L029548
Internal ID: BDB029548
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB029548/BDB029548.sdf
Basic Properties
Compound ID
E3L029548
Internal ID
BDB029548
Molecular formula
C26H32N4O3
Molecular weight
448.567000
Exact mass
448.247441
XLogP
1.7467
TPSA
76.1200
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 77.00000000 nM
1 activity record(s) imported
InChIKey
KKZGOZAZENYSAD-UHFFFAOYSA-N
SMILES
CC(=O)N1CC(Nc2ccc3c(c2)C(=O)N(CC(O)CN2CCc4ccccc4C2)CC3)C1
Aliases
BDBM595587 (preferred) 7-[(1-acetylazetidin-3-yl)amino]-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydroisoquinolin-1-one (source_name) BDBM595587 (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:BDBM595587 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM595587 Open - 10.7270/Q28K7F1F
PubChem CID139467722 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CC(Nc2ccc3c(c2)C(=O)N(CC(O)CN2CCc4ccccc4C2)CC3)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029548/BDB029548.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029548/BDB029548.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029548/BDB029548.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029548/BDB029548.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029548/BDB029548.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM595587 IC50 77 nM High DOI: 10.7270/Q28K7F1F 1