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BDBM45512

E3L002643
Internal ID: BDB002643
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002643/BDB002643.sdf
Basic Properties
Compound ID
E3L002643
Internal ID
BDB002643
Molecular formula
C13H13FN4O3S
Molecular weight
324.337000
Exact mass
324.069239
XLogP
1.8513
TPSA
96.9700
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
22 / 2
Activity summary
IC50 unknown 4359.00000000 nM
1 activity record(s) imported
InChIKey
XSOYOULBWYMABG-UHFFFAOYSA-N
SMILES
CCOC(=O)CSc1nnc(NC(=O)c2ccc(F)cc2)[nH]1
Aliases
BDBM45512 (preferred) ethyl 2-({3-[(4-fluorobenzoyl)amino]-1H-1,2,4-triazol-5-yl}sulfanyl)acetate (source_name) BDBM45512 (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:BDBM45512 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45512 Open - 10.7270/Q21G0JQS
PubChem CID3730313 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)CSc1nnc(NC(=O)c2ccc(F)cc2)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002643/BDB002643.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002643/BDB002643.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002643/BDB002643.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002643/BDB002643.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002643/BDB002643.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45512 IC50 4359 nM Low DOI: 10.7270/Q21G0JQS 1