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BDBM45725

E3L002855
Internal ID: BDB002855
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002855/BDB002855.sdf
Basic Properties
Compound ID
E3L002855
Internal ID
BDB002855
Molecular formula
C19H14FN3O5
Molecular weight
383.335000
Exact mass
383.091749
XLogP
2.0983
TPSA
115.8100
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
28 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
WTZGCJGEUGFEHH-UHFFFAOYSA-N
SMILES
O=C1NC(=O)N(Cc2ccc(F)cc2)C(=O)C1=CNc1ccc(C(=O)O)cc1
Aliases
BDBM45725 (preferred) BDBM45725 (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:BDBM45725 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45725 Open - 10.7270/Q21G0JQS
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NC(=O)N(Cc2ccc(F)cc2)C(=O)C1=CNc1ccc(C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002855/BDB002855.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002855/BDB002855.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002855/BDB002855.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002855/BDB002855.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002855/BDB002855.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45725 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1