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BDBM45393

E3L002524
Internal ID: BDB002524
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002524/BDB002524.sdf
Basic Properties
Compound ID
E3L002524
Internal ID
BDB002524
Molecular formula
C15H18N4O3S
Molecular weight
334.401000
Exact mass
334.109961
XLogP
2.9927
TPSA
86.2300
HBA / HBD
8 / 1
Rotatable bonds
6
Heavy atoms / rings
23 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
FDXQXSCHIZXDIE-UHFFFAOYSA-N
SMILES
COC(=O)c1ccc(Oc2nc(NC(C)C)nc(SC)n2)cc1
Aliases
BDBM45393 (preferred) Methyl 4-{[4-(isopropylamino)-6-(methylthio)-1,3,5-triazin-2-yl]oxy}benzoate (source_name) BDBM45393 (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:BDBM45393 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45393 Open - 10.7270/Q21G0JQS
PubChem CID753419 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1ccc(Oc2nc(NC(C)C)nc(SC)n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002524/BDB002524.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002524/BDB002524.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002524/BDB002524.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002524/BDB002524.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002524/BDB002524.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45393 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1