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BDBM45724

E3L002854
Internal ID: BDB002854
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002854/BDB002854.sdf
Basic Properties
Compound ID
E3L002854
Internal ID
BDB002854
Molecular formula
C17H10ClNO4
Molecular weight
327.723000
Exact mass
327.029835
XLogP
3.3263
TPSA
83.4700
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
NSYKJANZYWVKGS-UHFFFAOYSA-N
SMILES
O=C(O)c1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1
Aliases
BDBM45724 (preferred) Benzoic acid, 4-((3-chloro-1,4-dihydro-1,4-dioxo-2-naphthalenyl)amino)- (source_name) BDBM45724 (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:BDBM45724 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45724 Open - 10.7270/Q21G0JQS
PubChem CID470952 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002854/BDB002854.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002854/BDB002854.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002854/BDB002854.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002854/BDB002854.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002854/BDB002854.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45724 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1