< Back to small molecule database

BDBM45398

E3L002529
Internal ID: BDB002529
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002529/BDB002529.sdf
Basic Properties
Compound ID
E3L002529
Internal ID
BDB002529
Molecular formula
C16H16N4O
Molecular weight
280.331000
Exact mass
280.132411
XLogP
1.6956
TPSA
61.9200
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
21 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
BMTOXJGOEYQBOF-CMDGGOBGSA-N
SMILES
CN(C)/C=C/c1c(C#N)c(=O)ncn1Cc1ccccc1
Aliases
BDBM45398 (preferred) 1-Benzyl-6-[2-(dimethylamino)vinyl]-4-oxo-1,4-dihydro-5-pyrimidinecarbonitrile (source_name) BDBM45398 (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:BDBM45398 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45398 Open - 10.7270/Q21G0JQS
PubChem CID787457 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)/C=C/c1c(C#N)c(=O)ncn1Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002529/BDB002529.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002529/BDB002529.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002529/BDB002529.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002529/BDB002529.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002529/BDB002529.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45398 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1