< Back to small molecule database

2-(4-Methyl-2-oxo-1,2-dihydropyridin-1-yl)acetic acid

E3L002436
Internal ID: BDB002436
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002436/BDB002436.sdf
Basic Properties
Compound ID
E3L002436
Internal ID
BDB002436
Molecular formula
C8H9NO3
Molecular weight
167.164000
Exact mass
167.058243
XLogP
0.2413
TPSA
59.3000
HBA / HBD
2 / 1
Rotatable bonds
2
Heavy atoms / rings
12 / 1
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
TTYWNTQPYNNGLJ-UHFFFAOYSA-N
SMILES
Cc1ccn(CC(=O)O)c(=O)c1
Aliases
BDBM45305 (preferred) 2-(4-Methyl-2-oxo-1,2-dihydropyridin-1-yl)acetic acid (source_name) BDBM45305 (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:BDBM45305 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45305 Open - 10.7270/Q21G0JQS
PubChem CID651661 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccn(CC(=O)O)c(=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002436/BDB002436.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002436/BDB002436.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002436/BDB002436.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002436/BDB002436.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002436/BDB002436.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45305 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1