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BDBM40397

E3L002064
Internal ID: BDB002064
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002064/BDB002064.sdf
Basic Properties
Compound ID
E3L002064
Internal ID
BDB002064
Molecular formula
C21H23NO5
Molecular weight
369.417000
Exact mass
369.157623
XLogP
3.2989
TPSA
85.1900
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
27 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
BKTHXPJDHUQGPT-UHFFFAOYSA-N
SMILES
C=CCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC=C)C1c1ccc(O)cc1
Aliases
BDBM40397 (preferred) 4-(4-Hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid diallyl ester (source_name) BDBM40397 (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:BDBM40397 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40397 Open - 10.7270/Q2BC3WZZ
PubChem CID78484981 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC=C)C1c1ccc(O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002064/BDB002064.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002064/BDB002064.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002064/BDB002064.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002064/BDB002064.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002064/BDB002064.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40397 IC50 >50000 nM Low DOI: 10.7270/Q2BC3WZZ 1