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BDBM45716

E3L002846
Internal ID: BDB002846
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002846/BDB002846.sdf
Basic Properties
Compound ID
E3L002846
Internal ID
BDB002846
Molecular formula
C14H16N2OS2
Molecular weight
292.429000
Exact mass
292.070405
XLogP
3.4472
TPSA
41.9900
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
19 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
OADYLYORLRNWBL-UHFFFAOYSA-N
SMILES
O=C(CSc1nc2ccccc2s1)NC1CCCC1
Aliases
BDBM45716 (preferred) 2-(1,3-benzothiazol-2-ylsulfanyl)-N-cyclopentylacetamide (source_name) BDBM45716 (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:BDBM45716 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45716 Open - 10.7270/Q21G0JQS
PubChem CID755801 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CSc1nc2ccccc2s1)NC1CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002846/BDB002846.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002846/BDB002846.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002846/BDB002846.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002846/BDB002846.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002846/BDB002846.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45716 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1