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4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl benzoate

E3L002700
Internal ID: BDB002700
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002700/BDB002700.sdf
Basic Properties
Compound ID
E3L002700
Internal ID
BDB002700
Molecular formula
C15H10N2O3
Molecular weight
266.256000
Exact mass
266.069142
XLogP
1.9137
TPSA
60.6700
HBA / HBD
4 / 0
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 1688.00000000 nM
1 activity record(s) imported
InChIKey
PEBIBWVFVFOZCA-UHFFFAOYSA-N
SMILES
O=C(Oc1cc(=O)n2ccccc2n1)c1ccccc1
Aliases
BDBM45570 (preferred) 4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl benzoate (source_name) BDBM45570 (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:BDBM45570 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45570 Open - 10.7270/Q21G0JQS
PubChem CID824989 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Oc1cc(=O)n2ccccc2n1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002700/BDB002700.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002700/BDB002700.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002700/BDB002700.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002700/BDB002700.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002700/BDB002700.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45570 IC50 1688 nM Low DOI: 10.7270/Q21G0JQS 1