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BDBM45545

E3L002675
Internal ID: BDB002675
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002675/BDB002675.sdf
Basic Properties
Compound ID
E3L002675
Internal ID
BDB002675
Molecular formula
C20H18N4S
Molecular weight
346.459000
Exact mass
346.125218
XLogP
4.7246
TPSA
43.6000
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
FMOWRWARZPTVDZ-UHFFFAOYSA-N
SMILES
Cc1ccc(CSc2ncnc3c2cnn3-c2ccc(C)cc2)cc1
Aliases
BDBM45545 (preferred) 4-(4-Methyl-benzylsulfanyl)-1-p-tolyl-1H-pyrazolo[3,4-d]pyrimidine (source_name) BDBM45545 (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:BDBM45545 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45545 Open - 10.7270/Q21G0JQS
PubChem CID1997013 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(CSc2ncnc3c2cnn3-c2ccc(C)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002675/BDB002675.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002675/BDB002675.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002675/BDB002675.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002675/BDB002675.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002675/BDB002675.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45545 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1