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BDBM45372

E3L002503
Internal ID: BDB002503
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002503/BDB002503.sdf
Basic Properties
Compound ID
E3L002503
Internal ID
BDB002503
Molecular formula
C12H15N3OS3
Molecular weight
313.473000
Exact mass
313.037725
XLogP
2.7964
TPSA
54.3500
HBA / HBD
6 / 1
Rotatable bonds
3
Heavy atoms / rings
19 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
HDKYENRYTVXCNE-UHFFFAOYSA-N
SMILES
O=C(CSC1=NCCS1)Nc1nc2c(s1)CCCC2
Aliases
BDBM45372 (preferred) 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (source_name) BDBM45372 (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:BDBM45372 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45372 Open - 10.7270/Q21G0JQS
PubChem CID3240725 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CSC1=NCCS1)Nc1nc2c(s1)CCCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002503/BDB002503.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002503/BDB002503.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002503/BDB002503.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002503/BDB002503.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002503/BDB002503.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45372 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1