< Back to small molecule database

6-(2,3-dimethylanilino)-1H-pyrimidine-2,4-dione

E3L002670
Internal ID: BDB002670
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002670/BDB002670.sdf
Basic Properties
Compound ID
E3L002670
Internal ID
BDB002670
Molecular formula
C12H13N3O2
Molecular weight
231.255000
Exact mass
231.100777
XLogP
1.4236
TPSA
77.7500
HBA / HBD
3 / 3
Rotatable bonds
2
Heavy atoms / rings
17 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
KERORBSHJQVAQD-UHFFFAOYSA-N
SMILES
Cc1cccc(Nc2cc(=O)[nH]c(=O)[nH]2)c1C
Aliases
BDBM45540 (preferred) 6-(2,3-dimethylanilino)-1H-pyrimidine-2,4-dione (source_name) BDBM45540 (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:BDBM45540 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45540 Open - 10.7270/Q21G0JQS
PubChem CID308647 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(Nc2cc(=O)[nH]c(=O)[nH]2)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002670/BDB002670.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002670/BDB002670.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002670/BDB002670.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002670/BDB002670.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002670/BDB002670.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45540 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1