< Back to small molecule database

BDBM45442

E3L002573
Internal ID: BDB002573
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002573/BDB002573.sdf
Basic Properties
Compound ID
E3L002573
Internal ID
BDB002573
Molecular formula
C15H10BrFN2O3
Molecular weight
365.158000
Exact mass
363.985883
XLogP
3.6452
TPSA
57.2600
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 16251.00000000 nM
1 activity record(s) imported
InChIKey
LMDCNZJFAGLUFN-UHFFFAOYSA-N
SMILES
O=C(c1ccc(COc2ccc(F)cc2)o1)n1cc(Br)cn1
Aliases
BDBM45442 (preferred) 4-bromo-1-{5-[(4-fluorophenoxy)methyl]-2-furoyl}-1H-pyrazole (source_name) BDBM45442 (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:BDBM45442 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45442 Open - 10.7270/Q21G0JQS
PubChem CID1222676 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccc(COc2ccc(F)cc2)o1)n1cc(Br)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002573/BDB002573.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002573/BDB002573.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002573/BDB002573.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002573/BDB002573.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002573/BDB002573.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45442 IC50 16251 nM Low DOI: 10.7270/Q21G0JQS 1