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BDBM40381

E3L002048
Internal ID: BDB002048
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002048/BDB002048.sdf
Basic Properties
Compound ID
E3L002048
Internal ID
BDB002048
Molecular formula
C16H19F4NO3
Molecular weight
349.324000
Exact mass
349.130106
XLogP
3.0124
TPSA
47.5600
HBA / HBD
3 / 1
Rotatable bonds
8
Heavy atoms / rings
24 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
NWELHOQLZPPZGR-UHFFFAOYSA-N
SMILES
O=C(NCC1CCCO1)c1ccc(COCC(F)(F)C(F)F)cc1
Aliases
BDBM40381 (preferred) 4-[(2,2,3,3-tetrafluoropropoxy)methyl]-N-(tetrahydro-2-furanylmethyl)benzamide (source_name) BDBM40381 (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:BDBM40381 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40381 Open - 10.7270/Q2BC3WZZ
PubChem CID2941650 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCC1CCCO1)c1ccc(COCC(F)(F)C(F)F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002048/BDB002048.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002048/BDB002048.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002048/BDB002048.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002048/BDB002048.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002048/BDB002048.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40381 IC50 >50000 nM Low DOI: 10.7270/Q2BC3WZZ 1