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BDBM595640

E3L029601
Internal ID: BDB029601
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB029601/BDB029601.sdf
Basic Properties
Compound ID
E3L029601
Internal ID
BDB029601
Molecular formula
C24H26N6O3
Molecular weight
446.511000
Exact mass
446.206639
XLogP
1.8690
TPSA
103.7100
HBA / HBD
8 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 16.00000000 nM
1 activity record(s) imported
InChIKey
GTHDKUZRHRXYTE-UHFFFAOYSA-N
SMILES
O=C1c2cc(Nc3ccnnc3)ncc2OCCN1CC(O)CN1CCc2ccccc2C1
Aliases
BDBM595640 (preferred) 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(pyridazin-4-ylamino)-2,3-dihydropyrido[4,3-f][1,4]oxazepin-5-one (source_name) BDBM595640 (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:BDBM595640 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM595640 Open - 10.7270/Q28K7F1F
PubChem CID139467719 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1c2cc(Nc3ccnnc3)ncc2OCCN1CC(O)CN1CCc2ccccc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029601/BDB029601.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029601/BDB029601.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029601/BDB029601.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029601/BDB029601.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029601/BDB029601.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM595640 IC50 16 nM High DOI: 10.7270/Q28K7F1F 1