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Butanoic acid, 4-(hydroxyamino)-4-oxo-

E3L046247
Internal ID: BDB046247
Activity data available Local docking-ready structure
Dock with P41229
Structure
/e3_file/ligand_db/generated/BDB046247/BDB046247.sdf
Basic Properties
Compound ID
E3L046247
Internal ID
BDB046247
Molecular formula
C4H7NO4
Molecular weight
133.103000
Exact mass
133.037508
XLogP
-0.6434
TPSA
86.6300
HBA / HBD
3 / 3
Rotatable bonds
3
Heavy atoms / rings
9 / 0
Activity summary
IC50 unknown 1900.00000000 nM
1 activity record(s) imported
InChIKey
AGEUQNZXCIVHPB-UHFFFAOYSA-N
SMILES
O=C(O)CCC(=O)NO
Aliases
BDBM50129197 (preferred) Butanoic acid, 4-(hydroxyamino)-4-oxo- (source_name) BDBM50129197 (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:BDBM50129197 medium
; target=Lysine-specific demethylase 5C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50129197 Open - 10.1021/jm300677j PMID: 22724510
PubChem CID252439 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CCC(=O)NO keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046247/BDB046247.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046247/BDB046247.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046247/BDB046247.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046247/BDB046247.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046247/BDB046247.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50129197 IC50 1900 nM Low DOI: 10.1021/jm300677j
PMID: 22724510 		1