< Back to small molecule database

BDBM45591

E3L002721
Internal ID: BDB002721
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002721/BDB002721.sdf
Basic Properties
Compound ID
E3L002721
Internal ID
BDB002721
Molecular formula
C15H14N2O3S
Molecular weight
302.355000
Exact mass
302.072513
XLogP
2.9877
TPSA
70.5900
HBA / HBD
4 / 3
Rotatable bonds
3
Heavy atoms / rings
21 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
GHAGEDPJJVVFKL-UHFFFAOYSA-N
SMILES
COC(=O)c1ccc(NC(=S)Nc2ccc(O)cc2)cc1
Aliases
BDBM45591 (preferred) Methyl 4-({[(4-hydroxyphenyl)amino]carbonothioyl}amino)benzoate (source_name) BDBM45591 (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:BDBM45591 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45591 Open - 10.7270/Q21G0JQS
PubChem CID726319 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1ccc(NC(=S)Nc2ccc(O)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002721/BDB002721.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002721/BDB002721.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002721/BDB002721.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002721/BDB002721.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002721/BDB002721.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45591 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1