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BDBM343865

E3L015124
Internal ID: BDB015124
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB015124/BDB015124.sdf
Basic Properties
Compound ID
E3L015124
Internal ID
BDB015124
Molecular formula
C22H23N3O4
Molecular weight
393.443000
Exact mass
393.168856
XLogP
2.7249
TPSA
87.8300
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
XBQQFMSYFSIDKY-UHFFFAOYSA-N
SMILES
O=C(Nc1cccc(OCC(O)CN2CCc3ccccc3C2)c1)c1cocn1
Aliases
BDBM343865 (preferred) N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1,3-oxazole-4-carboxamide (source_name) BDBM343865 (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:BDBM343865 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM343865 Open - 10.7270/Q26975QQ
PubChem CID90335242 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1cccc(OCC(O)CN2CCc3ccccc3C2)c1)c1cocn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015124/BDB015124.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015124/BDB015124.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015124/BDB015124.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015124/BDB015124.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015124/BDB015124.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM343865 IC50 5500 nM Low DOI: 10.7270/Q26975QQ 1