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BDBM45325

E3L002456
Internal ID: BDB002456
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002456/BDB002456.sdf
Basic Properties
Compound ID
E3L002456
Internal ID
BDB002456
Molecular formula
C18H16N6O
Molecular weight
332.367000
Exact mass
332.138559
XLogP
2.8312
TPSA
77.7500
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
25 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
XOMMIHLZMNIJFR-UHFFFAOYSA-N
SMILES
COc1ccc(-n2ncc3c(NCc4ccccn4)ncnc32)cc1
Aliases
BDBM45325 (preferred) 1-(4-methoxyphenyl)-N-(pyridin-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine (source_name) BDBM45325 (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:BDBM45325 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45325 Open - 10.7270/Q21G0JQS
PubChem CID661366 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-n2ncc3c(NCc4ccccn4)ncnc32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002456/BDB002456.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002456/BDB002456.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002456/BDB002456.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002456/BDB002456.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002456/BDB002456.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45325 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1