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BDBM22761

E3L000568
Internal ID: BDB000568
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000568/BDB000568.sdf
Basic Properties
Compound ID
E3L000568
Internal ID
BDB000568
Molecular formula
C16H17NO2
Molecular weight
255.317000
Exact mass
255.125929
XLogP
2.6689
TPSA
40.5400
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
19 / 2
Activity summary
Ki > 100000.00000000 nM
1 activity record(s) imported
InChIKey
SOLBSNQBVLAREX-UHFFFAOYSA-N
SMILES
CN(C)c1ccc(C(=O)C(O)c2ccccc2)cc1
Aliases
BDBM22761 (preferred) Ethanone, 1-[4-(dimethylamino)phenyl]-2-hydroxy-2-phenyl- (source_name) BDBM22761 (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:BDBM22761 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22761 Open - 10.1021/jm049011j PMID: 15828829
PubChem CID95446 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)c1ccc(C(=O)C(O)c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000568/BDB000568.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000568/BDB000568.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000568/BDB000568.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000568/BDB000568.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000568/BDB000568.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22761 Ki >100000 nM Low DOI: 10.1021/jm049011j
PMID: 15828829 		1