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BDBM45603

E3L002733
Internal ID: BDB002733
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002733/BDB002733.sdf
Basic Properties
Compound ID
E3L002733
Internal ID
BDB002733
Molecular formula
C14H11N5OS
Molecular weight
297.343000
Exact mass
297.068431
XLogP
3.1430
TPSA
72.0000
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 45282.00000000 nM
1 activity record(s) imported
InChIKey
MUSJFLNMBQBELM-UHFFFAOYSA-N
SMILES
S=c1[nH]nc(-c2ccncc2)n1N=CC=Cc1ccco1
Aliases
BDBM45603 (preferred) 4-[3-(furan-2-yl)prop-2-enylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (source_name) BDBM45603 (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:BDBM45603 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45603 Open - 10.7270/Q21G0JQS
PubChem CID2927966 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready S=c1[nH]nc(-c2ccncc2)n1N=CC=Cc1ccco1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002733/BDB002733.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002733/BDB002733.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002733/BDB002733.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002733/BDB002733.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002733/BDB002733.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45603 IC50 45282 nM Low DOI: 10.7270/Q21G0JQS 1