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BDBM45317

E3L002448
Internal ID: BDB002448
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002448/BDB002448.sdf
Basic Properties
Compound ID
E3L002448
Internal ID
BDB002448
Molecular formula
C13H12F3N3O4S
Molecular weight
363.317000
Exact mass
363.050062
XLogP
2.3180
TPSA
93.4600
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
24 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
IGCFWHRVLUAMOM-UHFFFAOYSA-N
SMILES
COC(=O)C(NC(=O)c1ccco1)(Nc1nc(C)cs1)C(F)(F)F
Aliases
BDBM45317 (preferred) Methyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[(4-methyl-1,3-thiazol-2-yl)amino]propanoate (source_name) BDBM45317 (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:BDBM45317 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45317 Open - 10.7270/Q21G0JQS
PubChem CID660460 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)C(NC(=O)c1ccco1)(Nc1nc(C)cs1)C(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002448/BDB002448.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002448/BDB002448.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002448/BDB002448.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002448/BDB002448.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002448/BDB002448.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45317 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1