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N-(furan-2-ylmethyl)-4-pyridin-3-yl-1,3-thiazol-2-amine

E3L002569
Internal ID: BDB002569
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002569/BDB002569.sdf
Basic Properties
Compound ID
E3L002569
Internal ID
BDB002569
Molecular formula
C13H11N3OS
Molecular weight
257.318000
Exact mass
257.062283
XLogP
3.4102
TPSA
50.9500
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
18 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
WQJUONMNXJIMEB-UHFFFAOYSA-N
SMILES
c1cncc(-c2csc(NCc3ccco3)n2)c1
Aliases
BDBM45438 (preferred) N-(furan-2-ylmethyl)-4-pyridin-3-yl-1,3-thiazol-2-amine (source_name) BDBM45438 (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:BDBM45438 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45438 Open - 10.7270/Q21G0JQS
PubChem CID883342 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1cncc(-c2csc(NCc3ccco3)n2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002569/BDB002569.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002569/BDB002569.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002569/BDB002569.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002569/BDB002569.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002569/BDB002569.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45438 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1