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BDBM45553

E3L002683
Internal ID: BDB002683
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002683/BDB002683.sdf
Basic Properties
Compound ID
E3L002683
Internal ID
BDB002683
Molecular formula
C18H19NO6
Molecular weight
345.351000
Exact mass
345.121237
XLogP
2.7005
TPSA
83.4200
HBA / HBD
7 / 0
Rotatable bonds
5
Heavy atoms / rings
25 / 2
Activity summary
IC50 unknown 533.00000000 nM
1 activity record(s) imported
InChIKey
DTVHIFQMJDOHJN-UHFFFAOYSA-N
SMILES
COc1cc(C(=O)ON=C2C=C(C)C(=O)C(C)=C2)cc(OC)c1OC
Aliases
BDBM45553 (preferred) 3,4,5-Trimethoxybenzoic acid [(3,5-dimethyl-4-oxo-1-cyclohexa-2,5-dienylidene)amino] ester (source_name) BDBM45553 (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:BDBM45553 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45553 Open - 10.7270/Q21G0JQS
PubChem CID747951 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(=O)ON=C2C=C(C)C(=O)C(C)=C2)cc(OC)c1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002683/BDB002683.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002683/BDB002683.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002683/BDB002683.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002683/BDB002683.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002683/BDB002683.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45553 IC50 533 nM Moderate DOI: 10.7270/Q21G0JQS 1