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BDBM45382

E3L002513
Internal ID: BDB002513
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002513/BDB002513.sdf
Basic Properties
Compound ID
E3L002513
Internal ID
BDB002513
Molecular formula
C13H13N3O3
Molecular weight
259.265000
Exact mass
259.095691
XLogP
1.6085
TPSA
84.0800
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
19 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
UTNSVGAYDHWYON-UHFFFAOYSA-N
SMILES
COC(=O)c1ccc(Nc2nc(C)cc(=O)[nH]2)cc1
Aliases
BDBM45382 (preferred) Methyl 4-[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)amino]benzoate (source_name) BDBM45382 (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:BDBM45382 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45382 Open - 10.7270/Q21G0JQS
PubChem CID135485462 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1ccc(Nc2nc(C)cc(=O)[nH]2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002513/BDB002513.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002513/BDB002513.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002513/BDB002513.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002513/BDB002513.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002513/BDB002513.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45382 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1