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4,6-Dimethyl-2-[(4-nitrobenzyl)thio]nicotinonitrile

E3L002712
Internal ID: BDB002712
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002712/BDB002712.sdf
Basic Properties
Compound ID
E3L002712
Internal ID
BDB002712
Molecular formula
C15H13N3O2S
Molecular weight
299.355000
Exact mass
299.072848
XLogP
3.7706
TPSA
79.8200
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
21 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
DUEAGAZSJQWTKX-UHFFFAOYSA-N
SMILES
Cc1cc(C)c(C#N)c(SCc2ccc([N+](=O)[O-])cc2)n1
Aliases
BDBM45582 (preferred) 4,6-Dimethyl-2-[(4-nitrobenzyl)thio]nicotinonitrile (source_name) BDBM45582 (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:BDBM45582 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45582 Open - 10.7270/Q21G0JQS
PubChem CID736358 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)c(C#N)c(SCc2ccc([N+](=O)[O-])cc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002712/BDB002712.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002712/BDB002712.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002712/BDB002712.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002712/BDB002712.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002712/BDB002712.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45582 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1