< Back to small molecule database

BDBM45368

E3L002499
Internal ID: BDB002499
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002499/BDB002499.sdf
Basic Properties
Compound ID
E3L002499
Internal ID
BDB002499
Molecular formula
C13H12N4O
Molecular weight
240.266000
Exact mass
240.101111
XLogP
1.7256
TPSA
63.5700
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
18 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
AIQYAGCWQZIFBM-UHFFFAOYSA-N
SMILES
Cc1ccc(-n2ncc3c(=O)[nH]cnc32)c(C)c1
Aliases
BDBM45368 (preferred) 1-(2,4-dimethylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one (source_name) BDBM45368 (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:BDBM45368 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45368 Open - 10.7270/Q21G0JQS
PubChem CID135500641 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(-n2ncc3c(=O)[nH]cnc32)c(C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002499/BDB002499.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002499/BDB002499.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002499/BDB002499.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002499/BDB002499.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002499/BDB002499.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45368 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1