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2-(Oxaloamino)-2-oxoacetic acid

E3L063017
Internal ID: BDB063017
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB063017/BDB063017.sdf
Basic Properties
Compound ID
E3L063017
Internal ID
BDB063017
Molecular formula
C4H3NO6
Molecular weight
161.069000
Exact mass
160.996037
XLogP
-2.2016
TPSA
120.7700
HBA / HBD
4 / 3
Rotatable bonds
0
Heavy atoms / rings
11 / 0
Activity summary
IC50 unknown 250000.00000000 nM
1 activity record(s) imported
InChIKey
YIHINPWRGAKPRC-UHFFFAOYSA-N
SMILES
O=C(O)C(=O)NC(=O)C(=O)O
Aliases
BDBM50609273 (preferred) 2-(Oxaloamino)-2-oxoacetic acid (source_name) BDBM50609273 (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:BDBM50609273 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50609273 Open - 10.7270/Q2N01BRW PMID: 34555614
PubChem CID85641767 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)C(=O)NC(=O)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063017/BDB063017.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063017/BDB063017.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063017/BDB063017.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063017/BDB063017.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063017/BDB063017.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50609273 IC50 250000 nM Low DOI: 10.7270/Q2N01BRW
PMID: 34555614 		1