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BDBM45508

E3L002639
Internal ID: BDB002639
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002639/BDB002639.sdf
Basic Properties
Compound ID
E3L002639
Internal ID
BDB002639
Molecular formula
C17H14ClF2NO5
Molecular weight
385.750000
Exact mass
385.052857
XLogP
3.5021
TPSA
73.8600
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
26 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
CCTMNERXODMUJJ-UHFFFAOYSA-N
SMILES
O=C(COC(=O)COc1ccccc1Cl)Nc1ccccc1OC(F)F
Aliases
BDBM45508 (preferred) [2-[2-(Difluoromethoxy)anilino]-2-oxoethyl] 2-(2-chlorophenoxy)acetate (source_name) BDBM45508 (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:BDBM45508 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45508 Open - 10.7270/Q21G0JQS
PubChem CID2085749 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(COC(=O)COc1ccccc1Cl)Nc1ccccc1OC(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002639/BDB002639.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002639/BDB002639.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002639/BDB002639.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002639/BDB002639.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002639/BDB002639.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45508 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1