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BDBM45444

E3L002575
Internal ID: BDB002575
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002575/BDB002575.sdf
Basic Properties
Compound ID
E3L002575
Internal ID
BDB002575
Molecular formula
C12H14N4O3S
Molecular weight
294.336000
Exact mass
294.078661
XLogP
1.0560
TPSA
103.2600
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
20 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
DWWJNZHWAJPIPQ-UHFFFAOYSA-N
SMILES
Cc1ccc(OCc2nnc(SCC(=O)O)n2N)cc1
Aliases
BDBM45444 (preferred) (4-Amino-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid (source_name) BDBM45444 (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:BDBM45444 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45444 Open - 10.7270/Q21G0JQS
PubChem CID977259 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(OCc2nnc(SCC(=O)O)n2N)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002575/BDB002575.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002575/BDB002575.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002575/BDB002575.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002575/BDB002575.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002575/BDB002575.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45444 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1