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BDBM45497

E3L002628
Internal ID: BDB002628
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002628/BDB002628.sdf
Basic Properties
Compound ID
E3L002628
Internal ID
BDB002628
Molecular formula
C14H7Cl3N4OS
Molecular weight
385.663000
Exact mass
383.940615
XLogP
4.8126
TPSA
67.7700
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
SUOWMZPHLVFWFN-UHFFFAOYSA-N
SMILES
O=C(Nc1nc(-c2ccccn2)cs1)c1ncc(Cl)c(Cl)c1Cl
Aliases
BDBM45497 (preferred) 3,4,5-trichloro-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)pyridine-2-carboxamide (source_name) BDBM45497 (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:BDBM45497 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45497 Open - 10.7270/Q21G0JQS
PubChem CID2477237 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1nc(-c2ccccn2)cs1)c1ncc(Cl)c(Cl)c1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002628/BDB002628.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002628/BDB002628.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002628/BDB002628.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002628/BDB002628.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002628/BDB002628.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45497 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1