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BDBM45502

E3L002633
Internal ID: BDB002633
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002633/BDB002633.sdf
Basic Properties
Compound ID
E3L002633
Internal ID
BDB002633
Molecular formula
C11H12Cl2N4O2S
Molecular weight
335.216000
Exact mass
334.005802
XLogP
1.8908
TPSA
68.5200
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
20 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
ZLUHERWQZSAXIH-UHFFFAOYSA-N
SMILES
COCCNC(=O)CSc1nnc2c(Cl)cc(Cl)cn12
Aliases
BDBM45502 (preferred) 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(2-methoxyethyl)acetamide (source_name) BDBM45502 (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:BDBM45502 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45502 Open - 10.7270/Q21G0JQS
PubChem CID2522642 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCNC(=O)CSc1nnc2c(Cl)cc(Cl)cn12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002633/BDB002633.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002633/BDB002633.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002633/BDB002633.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002633/BDB002633.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002633/BDB002633.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45502 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1