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BDBM45483

E3L002614
Internal ID: BDB002614
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002614/BDB002614.sdf
Basic Properties
Compound ID
E3L002614
Internal ID
BDB002614
Molecular formula
C20H18N4O2S2
Molecular weight
410.524000
Exact mass
410.087118
XLogP
3.8249
TPSA
68.9200
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
FRYVANOCHOXQSZ-UHFFFAOYSA-N
SMILES
Cc1c(NC(=O)CSc2nc3ccccc3s2)c(=O)n(-c2ccccc2)n1C
Aliases
BDBM45483 (preferred) 2-(1,3-benzothiazol-2-ylthio)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamide (source_name) BDBM45483 (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:BDBM45483 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45483 Open - 10.7270/Q21G0JQS
PubChem CID2264841 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(NC(=O)CSc2nc3ccccc3s2)c(=O)n(-c2ccccc2)n1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002614/BDB002614.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002614/BDB002614.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002614/BDB002614.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002614/BDB002614.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002614/BDB002614.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45483 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1