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BDBM34555

E3L001855
Internal ID: BDB001855
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001855/BDB001855.sdf
Basic Properties
Compound ID
E3L001855
Internal ID
BDB001855
Molecular formula
C16H14N4OS2
Molecular weight
342.449000
Exact mass
342.060903
XLogP
3.1755
TPSA
72.9400
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
IZHWDKBLHYJPOP-UHFFFAOYSA-N
SMILES
Nc1c(C(=O)NCc2cccnc2)sc(=S)n1-c1ccccc1
Aliases
BDBM34555 (preferred) 4-amino-3-phenyl-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide (source_name) BDBM34555 (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:BDBM34555 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM34555 Open - 10.7270/Q21G0JQS
PubChem CID698207 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1c(C(=O)NCc2cccnc2)sc(=S)n1-c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001855/BDB001855.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001855/BDB001855.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001855/BDB001855.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001855/BDB001855.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001855/BDB001855.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM34555 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1