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BDBM45454

E3L002585
Internal ID: BDB002585
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002585/BDB002585.sdf
Basic Properties
Compound ID
E3L002585
Internal ID
BDB002585
Molecular formula
C18H17N5O2S
Molecular weight
367.434000
Exact mass
367.110296
XLogP
2.9565
TPSA
88.9100
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
26 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
RAESXHNRMHZWEB-UHFFFAOYSA-N
SMILES
CC(=O)Nc1ccc(NC(=O)CSc2ncnn2-c2ccccc2)cc1
Aliases
BDBM45454 (preferred) N-(4-Acetylamino-phenyl)-2-(2-phenyl-2H-[1,2,4]triazol-3-ylsulfanyl)-acetamide (source_name) BDBM45454 (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:BDBM45454 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45454 Open - 10.7270/Q21G0JQS
PubChem CID1096329 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1ccc(NC(=O)CSc2ncnn2-c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002585/BDB002585.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002585/BDB002585.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002585/BDB002585.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002585/BDB002585.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002585/BDB002585.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45454 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1