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2-(2-Carboxyacetamido)benzoic acid

E3L002594
Internal ID: BDB002594
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002594/BDB002594.sdf
Basic Properties
Compound ID
E3L002594
Internal ID
BDB002594
Molecular formula
C10H9NO5
Molecular weight
223.184000
Exact mass
223.048072
XLogP
0.7980
TPSA
103.7000
HBA / HBD
3 / 3
Rotatable bonds
4
Heavy atoms / rings
16 / 1
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
ZDSSCYCDBASEJQ-UHFFFAOYSA-N
SMILES
O=C(O)CC(=O)Nc1ccccc1C(=O)O
Aliases
BDBM45463 (preferred) 2-(2-Carboxyacetamido)benzoic acid (source_name) BDBM45463 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00748 F12
Coagulation factor XII		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM45463 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45463 Open - 10.7270/Q21G0JQS
PubChem CID439922 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CC(=O)Nc1ccccc1C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002594/BDB002594.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002594/BDB002594.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002594/BDB002594.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002594/BDB002594.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002594/BDB002594.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45463 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1