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BDBM32803

E3L001650
Internal ID: BDB001650
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001650/BDB001650.sdf
Basic Properties
Compound ID
E3L001650
Internal ID
BDB001650
Molecular formula
C15H10O4S
Molecular weight
286.308000
Exact mass
286.029980
XLogP
3.9161
TPSA
56.5100
HBA / HBD
5 / 0
Rotatable bonds
3
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 8192.00000000 nM
1 activity record(s) imported
InChIKey
MYLXADGEQWLSJF-UHFFFAOYSA-N
SMILES
CC(=O)c1sc2ccccc2c1OC(=O)c1ccco1
Aliases
BDBM32803 (preferred) 2-Furancarboxylic acid (2-acetyl-1-benzothiophen-3-yl) ester (source_name) BDBM32803 (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:BDBM32803 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32803 Open - 10.7270/Q21G0JQS
PubChem CID804965 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)c1sc2ccccc2c1OC(=O)c1ccco1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001650/BDB001650.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001650/BDB001650.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001650/BDB001650.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001650/BDB001650.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001650/BDB001650.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32803 IC50 8192 nM Low DOI: 10.7270/Q21G0JQS 1