< Back to small molecule database

Deferiprone

E3L059214
Internal ID: BDB059214
Activity data available Local docking-ready structure
Dock with P41229 Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB059214/BDB059214.sdf
Basic Properties
Compound ID
E3L059214
Internal ID
BDB059214
Molecular formula
C7H9NO2
Molecular weight
139.154000
Exact mass
139.063329
XLogP
0.3993
TPSA
42.2300
HBA / HBD
2 / 1
Rotatable bonds
0
Heavy atoms / rings
10 / 1
Activity summary
IC50 unknown 5600.00000000 nM
2 activity record(s) imported
InChIKey
TZXKOCQBRNJULO-UHFFFAOYSA-N
SMILES
Cc1c(O)c(=O)ccn1C
Aliases
BDBM50525976 (preferred) Deferiprone (source_name) BDBM50525976 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P41229 KDM5C;DXS1272E;JARID1C;SMCX;XE169
Lysine-specific demethylase 5C		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50525976 medium
; target=Lysine-specific demethylase 5C
Q8NHM5 KDM2B;CXXC2;FBL10;FBXL10;JHDM1B;NDY1;PCCX2
Lysine-specific demethylase 2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50525976 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50525976 Open - 10.7270/Q28W3J9V PMID: 35101649
PubChem CID2972 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(O)c(=O)ccn1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059214/BDB059214.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059214/BDB059214.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059214/BDB059214.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059214/BDB059214.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059214/BDB059214.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM50525976 IC50 8100 nM Low DOI: 10.7270/Q28W3J9V
PMID: 35101649 		1
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50525976 IC50 5600 nM Low DOI: 10.7270/Q28W3J9V
PMID: 35101649 		1