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BDBM33430

E3L001740
Internal ID: BDB001740
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001740/BDB001740.sdf
Basic Properties
Compound ID
E3L001740
Internal ID
BDB001740
Molecular formula
C14H7ClF3N3O2
Molecular weight
341.676000
Exact mass
341.017889
XLogP
4.5961
TPSA
61.0400
HBA / HBD
5 / 0
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
MGCLHINABSYDRQ-UHFFFAOYSA-N
SMILES
FC(F)(F)c1cnc(Oc2ccc(-c3nnco3)cc2)c(Cl)c1
Aliases
BDBM33430 (preferred) 2-[4-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]-1,3,4-oxadiazole (source_name) BDBM33430 (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:BDBM33430 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33430 Open - 10.7270/Q2PV6HQB
PubChem CID2550764 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready FC(F)(F)c1cnc(Oc2ccc(-c3nnco3)cc2)c(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001740/BDB001740.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001740/BDB001740.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001740/BDB001740.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001740/BDB001740.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001740/BDB001740.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33430 IC50 >50000 nM Low DOI: 10.7270/Q2PV6HQB 1