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BDBM45680

E3L002810
Internal ID: BDB002810
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002810/BDB002810.sdf
Basic Properties
Compound ID
E3L002810
Internal ID
BDB002810
Molecular formula
C19H21F3N4O2
Molecular weight
394.397000
Exact mass
394.161661
XLogP
2.6653
TPSA
66.4900
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
28 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
CYWIAIKUMXRRBS-UHFFFAOYSA-N
SMILES
O=C(CNCc1ccccn1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
Aliases
BDBM45680 (preferred) N-[2-morpholino-5-(trifluoromethyl)phenyl]-2-(2-pyridylmethylamino)acetamide;oxalic acid (source_name) BDBM45680 (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:BDBM45680 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45680 Open - 10.7270/Q21G0JQS
PubChem CID2082734 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CNCc1ccccn1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002810/BDB002810.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002810/BDB002810.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002810/BDB002810.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002810/BDB002810.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002810/BDB002810.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45680 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1