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BDBM45494

E3L002625
Internal ID: BDB002625
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002625/BDB002625.sdf
Basic Properties
Compound ID
E3L002625
Internal ID
BDB002625
Molecular formula
C14H13N3OS
Molecular weight
271.345000
Exact mass
271.077933
XLogP
3.1140
TPSA
57.7800
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
19 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
CLLSLEVELIETIF-UHFFFAOYSA-N
SMILES
Cc1csc(NC(=O)Cc2c[nH]c3ccccc23)n1
Aliases
BDBM45494 (preferred) 2-(1H-indol-3-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide (source_name) BDBM45494 (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:BDBM45494 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45494 Open - 10.7270/Q21G0JQS
PubChem CID2107595 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1csc(NC(=O)Cc2c[nH]c3ccccc23)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002625/BDB002625.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002625/BDB002625.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002625/BDB002625.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002625/BDB002625.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002625/BDB002625.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45494 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1