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BDBM337075

E3L014527
Internal ID: BDB014527
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB014527/BDB014527.sdf
Basic Properties
Compound ID
E3L014527
Internal ID
BDB014527
Molecular formula
C24H32N4O4
Molecular weight
440.544000
Exact mass
440.242356
XLogP
1.5867
TPSA
95.9500
HBA / HBD
7 / 3
Rotatable bonds
9
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
XRVLKTZJAOAKJB-UHFFFAOYSA-N
SMILES
O=C(COc1cccc(NC2CCOCC2)n1)NCC(O)CN1CCc2ccccc2C1
Aliases
BDBM337075 (preferred) N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[6-(oxan-4-ylamino)-2-pyridinyl]oxy]acetamide (source_name) BDBM337075 (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:BDBM337075 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM337075 Open - 10.7270/Q2J1058K
PubChem CID117835350 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(COc1cccc(NC2CCOCC2)n1)NCC(O)CN1CCc2ccccc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014527/BDB014527.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014527/BDB014527.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014527/BDB014527.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014527/BDB014527.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014527/BDB014527.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM337075 IC50 5500 nM Low DOI: 10.7270/Q2J1058K 1