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BDBM595644

E3L029605
Internal ID: BDB029605
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB029605/BDB029605.sdf
Basic Properties
Compound ID
E3L029605
Internal ID
BDB029605
Molecular formula
C28H36N4O4
Molecular weight
492.620000
Exact mass
492.273656
XLogP
2.3632
TPSA
85.3500
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 80.00000000 nM
1 activity record(s) imported
InChIKey
HKYKCMHDQALMNQ-RUZDIDTESA-N
SMILES
CC(=O)N1CCC(Nc2ccc3c(c2)C(=O)N(C[C@H](O)CN2CCc4ccccc4C2)CCO3)CC1
Aliases
BDBM595644 (preferred) 7-[(1-acetylpiperidin-4-yl)amino]-4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one (source_name) BDBM595644 (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:BDBM595644 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM595644 Open - 10.7270/Q28K7F1F
PubChem CID139467930 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCC(Nc2ccc3c(c2)C(=O)N(C[C@H](O)CN2CCc4ccccc4C2)CCO3)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029605/BDB029605.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029605/BDB029605.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029605/BDB029605.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029605/BDB029605.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029605/BDB029605.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM595644 IC50 80 nM High DOI: 10.7270/Q28K7F1F 1