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BDBM40337

E3L002004
Internal ID: BDB002004
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002004/BDB002004.sdf
Basic Properties
Compound ID
E3L002004
Internal ID
BDB002004
Molecular formula
C20H19FN2O4
Molecular weight
370.380000
Exact mass
370.132885
XLogP
2.3105
TPSA
82.6300
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
27 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
AFHUVGLMRIPVIY-UHFFFAOYSA-N
SMILES
COc1ccc2cc(CN(CCO)C(=O)c3ccccc3F)c(=O)[nH]c2c1
Aliases
BDBM40337 (preferred) 2-fluoro-N-(2-hydroxyethyl)-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzamide (source_name) BDBM40337 (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:BDBM40337 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40337 Open - 10.7270/Q2BC3WZZ
PubChem CID652662 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2cc(CN(CCO)C(=O)c3ccccc3F)c(=O)[nH]c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002004/BDB002004.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002004/BDB002004.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002004/BDB002004.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002004/BDB002004.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002004/BDB002004.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40337 IC50 >50000 nM Low DOI: 10.7270/Q2BC3WZZ 1