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1,3-Dimethyl-6-(2-phenylethylamino)pyrimidine-2,4-dione

E3L002563
Internal ID: BDB002563
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002563/BDB002563.sdf
Basic Properties
Compound ID
E3L002563
Internal ID
BDB002563
Molecular formula
C14H17N3O2
Molecular weight
259.309000
Exact mass
259.132077
XLogP
0.7386
TPSA
56.0300
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
19 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
XUGVMBMQHABPQC-UHFFFAOYSA-N
SMILES
Cn1c(NCCc2ccccc2)cc(=O)n(C)c1=O
Aliases
BDBM45432 (preferred) 1,3-Dimethyl-6-(2-phenylethylamino)pyrimidine-2,4-dione (source_name) BDBM45432 (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:BDBM45432 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45432 Open - 10.7270/Q21G0JQS
PubChem CID777231 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(NCCc2ccccc2)cc(=O)n(C)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002563/BDB002563.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002563/BDB002563.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002563/BDB002563.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002563/BDB002563.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002563/BDB002563.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45432 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1