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BDBM45482

E3L002613
Internal ID: BDB002613
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002613/BDB002613.sdf
Basic Properties
Compound ID
E3L002613
Internal ID
BDB002613
Molecular formula
C17H16N2O2S2
Molecular weight
344.461000
Exact mass
344.065320
XLogP
3.6509
TPSA
34.4700
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
PZOXRWHIFUFFGV-XNTDXEJSSA-N
SMILES
COc1ccc(/C=C2/SC(=S)N(n3c(C)ccc3C)C2=O)cc1
Aliases
BDBM45482 (preferred) 3-(2,5-dimethyl-1H-pyrrol-1-yl)-5-(4-methoxybenzylidene)-2-thioxo-1,3-thiazolidin-4-one (source_name) BDBM45482 (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:BDBM45482 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45482 Open - 10.7270/Q21G0JQS
PubChem CID2190841 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(/C=C2/SC(=S)N(n3c(C)ccc3C)C2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002613/BDB002613.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002613/BDB002613.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002613/BDB002613.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002613/BDB002613.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002613/BDB002613.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45482 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1