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BDBM45355

E3L002486
Internal ID: BDB002486
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002486/BDB002486.sdf
Basic Properties
Compound ID
E3L002486
Internal ID
BDB002486
Molecular formula
C19H18N2O4S
Molecular weight
370.430000
Exact mass
370.098728
XLogP
3.4441
TPSA
82.7700
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
HHSREMDPWSPSAK-UHFFFAOYSA-N
SMILES
Cc1ccc(-n2c(O)c(N(CC(=O)O)c3cccc(C)c3)sc2=O)cc1
Aliases
BDBM45355 (preferred) 2-(N-[2,4-diketo-3-(p-tolyl)thiazolidin-5-yl]-3-methyl-anilino)acetic acid (source_name) BDBM45355 (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:BDBM45355 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45355 Open - 10.7270/Q21G0JQS
PubChem CID91896654 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(-n2c(O)c(N(CC(=O)O)c3cccc(C)c3)sc2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002486/BDB002486.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002486/BDB002486.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002486/BDB002486.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002486/BDB002486.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002486/BDB002486.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45355 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1