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BDBM45738

E3L002868
Internal ID: BDB002868
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002868/BDB002868.sdf
Basic Properties
Compound ID
E3L002868
Internal ID
BDB002868
Molecular formula
C19H10ClF4N3O2
Molecular weight
423.753000
Exact mass
423.039767
XLogP
6.1783
TPSA
64.9500
HBA / HBD
5 / 0
Rotatable bonds
3
Heavy atoms / rings
29 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
OAKGFSAPWOUFRC-UHFFFAOYSA-N
SMILES
Cc1onc(-c2c(F)cccc2Cl)c1-c1nnc(-c2ccc(C(F)(F)F)cc2)o1
Aliases
BDBM45738 (preferred) 2-[3-(2-Chloro-6-fluorophenyl)-5-methyl-4-isoxazolyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole (source_name) BDBM45738 (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:BDBM45738 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45738 Open - 10.7270/Q21G0JQS
PubChem CID2814981 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1onc(-c2c(F)cccc2Cl)c1-c1nnc(-c2ccc(C(F)(F)F)cc2)o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002868/BDB002868.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002868/BDB002868.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002868/BDB002868.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002868/BDB002868.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002868/BDB002868.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45738 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1