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BDBM40355

E3L002022
Internal ID: BDB002022
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002022/BDB002022.sdf
Basic Properties
Compound ID
E3L002022
Internal ID
BDB002022
Molecular formula
C21H21ClN4O6S
Molecular weight
492.941000
Exact mass
492.087033
XLogP
3.1662
TPSA
124.8100
HBA / HBD
9 / 2
Rotatable bonds
11
Heavy atoms / rings
33 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
ZAKYCQCVKIRTES-UHFFFAOYSA-N
SMILES
COc1ccc(NC(=O)CSc2nnc(CNC(=O)COc3ccc(Cl)cc3)o2)c(OC)c1
Aliases
BDBM40355 (preferred) 2-(4-chlorophenoxy)-N-{[5-({2-[(2,4-dimethoxyphenyl)amino]-2-oxoethyl}thio)-1,3,4-oxadiazol-2-yl]methyl}acetamide (source_name) BDBM40355 (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:BDBM40355 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40355 Open - 10.7270/Q2BC3WZZ
PubChem CID3237102 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(NC(=O)CSc2nnc(CNC(=O)COc3ccc(Cl)cc3)o2)c(OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002022/BDB002022.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002022/BDB002022.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002022/BDB002022.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002022/BDB002022.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002022/BDB002022.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40355 IC50 >50000 nM Low DOI: 10.7270/Q2BC3WZZ 1