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BDBM178897

E3L007694
Internal ID: BDB007694
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB007694/BDB007694.sdf
Basic Properties
Compound ID
E3L007694
Internal ID
BDB007694
Molecular formula
C23H30N4O4
Molecular weight
426.517000
Exact mass
426.226705
XLogP
0.2893
TPSA
116.9200
HBA / HBD
6 / 4
Rotatable bonds
11
Heavy atoms / rings
31 / 3
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
JPGWXFLHZMPPJL-UHFFFAOYSA-N
SMILES
NC(=O)CNCCOc1cccc(C(=O)NCC(O)CN2CCc3ccccc3C2)c1
Aliases
BDBM178897 (preferred) 3-[2-[(2-amino-2-oxoethyl)amino]ethoxy]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide (source_name) BDBM178897 (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:BDBM178897 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM178897 Open - 10.7270/Q2RN3B7D
PubChem CID117685884 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)CNCCOc1cccc(C(=O)NCC(O)CN2CCc3ccccc3C2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007694/BDB007694.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007694/BDB007694.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007694/BDB007694.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007694/BDB007694.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007694/BDB007694.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM178897 IC50 <100 nM High DOI: 10.7270/Q2RN3B7D 1