< Back to small molecule database

BDBM33104

E3L001710
Internal ID: BDB001710
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB001710/BDB001710.sdf
Basic Properties
Compound ID
E3L001710
Internal ID
BDB001710
Molecular formula
C19H13NO4
Molecular weight
319.316000
Exact mass
319.084458
XLogP
4.7509
TPSA
73.3500
HBA / HBD
4 / 0
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 23000.00000000 nM
2 activity record(s) imported
InChIKey
QGXPDOSREJVCFW-ZRDIBKRKSA-N
SMILES
O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)c1ccccc1
Aliases
BDBM33104 (preferred) (E)-3-[5-(2-nitrophenyl)furan-2-yl]-1-phenylprop-2-en-1-one (source_name) BDBM33104 (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:BDBM33104 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33104 Open - 10.1021/acs.jmedchem.7b00587 PMID: 28650658
PubChem CID5334380 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001710/BDB001710.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001710/BDB001710.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001710/BDB001710.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001710/BDB001710.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001710/BDB001710.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM33104 IC50 169000 nM Low DOI: 10.1021/acs.jmedchem.7b00587
PMID: 28650658 		1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM33104 IC50 23000 nM Low DOI: 10.1021/acs.jmedchem.7b00587
PMID: 28650658 		1