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BDBM45686

E3L002816
Internal ID: BDB002816
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002816/BDB002816.sdf
Basic Properties
Compound ID
E3L002816
Internal ID
BDB002816
Molecular formula
C15H16N2O4S2
Molecular weight
352.437000
Exact mass
352.055149
XLogP
2.5557
TPSA
73.9900
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
SWDYMRUGEGFTAP-FLIBITNWSA-N
SMILES
O=C(O)CN1C(=O)/C(=C/c2ccc(N3CCCCC3)o2)SC1=S
Aliases
BDBM45686 (preferred) 2-[(5Z)-4-oxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (source_name) BDBM45686 (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:BDBM45686 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45686 Open - 10.7270/Q21G0JQS
PubChem CID1837692 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CN1C(=O)/C(=C/c2ccc(N3CCCCC3)o2)SC1=S keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002816/BDB002816.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002816/BDB002816.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002816/BDB002816.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002816/BDB002816.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002816/BDB002816.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45686 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1