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BDBM45344

E3L002475
Internal ID: BDB002475
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002475/BDB002475.sdf
Basic Properties
Compound ID
E3L002475
Internal ID
BDB002475
Molecular formula
C24H24N4O2S
Molecular weight
432.549000
Exact mass
432.161997
XLogP
3.8172
TPSA
69.4600
HBA / HBD
7 / 0
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
CLASRALGMQXCAR-UHFFFAOYSA-N
SMILES
COc1ccccc1N1CCN(CC(=O)C(C#N)c2nc(-c3ccccc3)cs2)CC1
Aliases
BDBM45344 (preferred) (2Z)-3-keto-4-[4-(2-methoxyphenyl)piperazino]-2-(4-phenyl-4-thiazolin-2-ylidene)butyronitrile (source_name) BDBM45344 (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:BDBM45344 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45344 Open - 10.7270/Q21G0JQS
PubChem CID91896653 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1N1CCN(CC(=O)C(C#N)c2nc(-c3ccccc3)cs2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002475/BDB002475.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002475/BDB002475.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002475/BDB002475.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002475/BDB002475.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002475/BDB002475.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45344 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1