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BDBM40338

E3L002005
Internal ID: BDB002005
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002005/BDB002005.sdf
Basic Properties
Compound ID
E3L002005
Internal ID
BDB002005
Molecular formula
C13H16N6OS
Molecular weight
304.379000
Exact mass
304.110630
XLogP
1.4916
TPSA
83.9000
HBA / HBD
7 / 1
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
FCBKSTCIAHYTOY-UHFFFAOYSA-N
SMILES
Cc1nnc(NC(=O)C2CCN(c3cnccn3)CC2)s1
Aliases
BDBM40338 (preferred) N-(5-methyl-1,3,4-thiadiazol-2-yl)-1-pyrazin-2-ylpiperidine-4-carboxamide (source_name) BDBM40338 (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:BDBM40338 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40338 Open - 10.7270/Q2BC3WZZ
PubChem CID653442 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nnc(NC(=O)C2CCN(c3cnccn3)CC2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002005/BDB002005.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002005/BDB002005.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002005/BDB002005.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002005/BDB002005.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002005/BDB002005.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40338 IC50 >50000 nM Low DOI: 10.7270/Q2BC3WZZ 1