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BDBM45595

E3L002725
Internal ID: BDB002725
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002725/BDB002725.sdf
Basic Properties
Compound ID
E3L002725
Internal ID
BDB002725
Molecular formula
C21H18N2O4S
Molecular weight
394.452000
Exact mass
394.098728
XLogP
3.9818
TPSA
87.6600
HBA / HBD
4 / 3
Rotatable bonds
4
Heavy atoms / rings
28 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
CEXXBODPZONRKG-UHFFFAOYSA-N
SMILES
COc1cc2ccccc2cc1C(=O)NC(=S)Nc1cc(C(=O)O)ccc1C
Aliases
BDBM45595 (preferred) 3-({[(3-Methoxy-2-naphthoyl)amino]carbonothioyl}amino)-4-methylbenzoic acid (source_name) BDBM45595 (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:BDBM45595 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45595 Open - 10.7270/Q21G0JQS
PubChem CID1870190 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2ccccc2cc1C(=O)NC(=S)Nc1cc(C(=O)O)ccc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002725/BDB002725.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002725/BDB002725.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002725/BDB002725.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002725/BDB002725.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002725/BDB002725.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45595 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1