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BDBM32971

E3L001693
Internal ID: BDB001693
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001693/BDB001693.sdf
Basic Properties
Compound ID
E3L001693
Internal ID
BDB001693
Molecular formula
C17H12N2O3S2
Molecular weight
356.428000
Exact mass
356.028934
XLogP
3.6131
TPSA
69.6400
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
LTGJJOLOFIAMQW-UVTDQMKNSA-N
SMILES
O=C(O)c1ccc(/C=C2\SC(=S)N(Nc3ccccc3)C2=O)cc1
Aliases
BDBM32971 (preferred) 4-[(Z)-(3-anilino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid (source_name) BDBM32971 (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:BDBM32971 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32971 Open - 10.7270/Q21G0JQS
PubChem CID1903391 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccc(/C=C2\SC(=S)N(Nc3ccccc3)C2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001693/BDB001693.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001693/BDB001693.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001693/BDB001693.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001693/BDB001693.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001693/BDB001693.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32971 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1