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BDBM45658

E3L002788
Internal ID: BDB002788
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002788/BDB002788.sdf
Basic Properties
Compound ID
E3L002788
Internal ID
BDB002788
Molecular formula
C12H15N3OS2
Molecular weight
281.406000
Exact mass
281.065654
XLogP
2.6981
TPSA
54.8800
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
18 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
GTEPFRJJZWRKPE-UHFFFAOYSA-N
SMILES
CCC(C)NC(=O)CSc1ncnc2sccc12
Aliases
BDBM45658 (preferred) N-butan-2-yl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide (source_name) BDBM45658 (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:BDBM45658 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45658 Open - 10.7270/Q21G0JQS
PubChem CID3385586 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(C)NC(=O)CSc1ncnc2sccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002788/BDB002788.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002788/BDB002788.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002788/BDB002788.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002788/BDB002788.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002788/BDB002788.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45658 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1