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BDBM45453

E3L002584
Internal ID: BDB002584
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002584/BDB002584.sdf
Basic Properties
Compound ID
E3L002584
Internal ID
BDB002584
Molecular formula
C10H14N2O3S
Molecular weight
242.300000
Exact mass
242.072513
XLogP
1.6109
TPSA
59.5000
HBA / HBD
5 / 0
Rotatable bonds
3
Heavy atoms / rings
16 / 1
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
QUYPYEYQAFHKSV-UHFFFAOYSA-N
SMILES
CCOC(=O)c1sc(N(C)C(C)=O)nc1C
Aliases
BDBM45453 (preferred) Ethyl 2-[acetyl(methyl)amino]-4-methyl-1,3-thiazole-5-carboxylate (source_name) BDBM45453 (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:BDBM45453 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45453 Open - 10.7270/Q21G0JQS
PubChem CID886209 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1sc(N(C)C(C)=O)nc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002584/BDB002584.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002584/BDB002584.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002584/BDB002584.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002584/BDB002584.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002584/BDB002584.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45453 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1