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BDBM595629

E3L029590
Internal ID: BDB029590
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB029590/BDB029590.sdf
Basic Properties
Compound ID
E3L029590
Internal ID
BDB029590
Molecular formula
C25H27N5O3
Molecular weight
445.523000
Exact mass
445.211390
XLogP
2.4740
TPSA
90.8200
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 9.90000000 nM
1 activity record(s) imported
InChIKey
QSAIZEODNWGRTL-OAQYLSRUSA-N
SMILES
O=C1c2cc(Nc3ccncn3)ccc2OCCN1C[C@H](O)CN1CCc2ccccc2C1
Aliases
BDBM595629 (preferred) 4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(pyrimidin-4-ylamino)-2,3-dihydro-1,4-benzoxazepin-5-one (source_name) BDBM595629 (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:BDBM595629 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM595629 Open - 10.7270/Q28K7F1F
PubChem CID139467963 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1c2cc(Nc3ccncn3)ccc2OCCN1C[C@H](O)CN1CCc2ccccc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029590/BDB029590.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029590/BDB029590.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029590/BDB029590.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029590/BDB029590.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029590/BDB029590.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM595629 IC50 9.9 nM Very high DOI: 10.7270/Q28K7F1F 1