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BDBM50163387

E3L047123
Internal ID: BDB047123
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB047123/BDB047123.sdf
Basic Properties
Compound ID
E3L047123
Internal ID
BDB047123
Molecular formula
C24H18O6
Molecular weight
402.402000
Exact mass
402.110338
XLogP
4.2878
TPSA
85.9700
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 4200.00000000 nM
1 activity record(s) imported
InChIKey
WZFYWAOWGIJOIS-UHFFFAOYSA-N
SMILES
O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)OCc1ccccc1
Aliases
BDBM50163387 (preferred) benzyl 2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetate (source_name) BDBM50163387 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P29375 KDM5A;JARID1A;RBBP2;RBP2
Lysine-specific demethylase 5A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50163387 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50163387 Open - 10.1016/j.bmcl.2016.03.048 PMID: 27020306
PubChem CID5429178 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)OCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047123/BDB047123.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047123/BDB047123.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047123/BDB047123.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047123/BDB047123.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047123/BDB047123.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50163387 IC50 4200 nM Low DOI: 10.1016/j.bmcl.2016.03.048
PMID: 27020306 		1