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BDBM40344

E3L002011
Internal ID: BDB002011
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002011/BDB002011.sdf
Basic Properties
Compound ID
E3L002011
Internal ID
BDB002011
Molecular formula
C24H22N4O4S2
Molecular weight
494.598000
Exact mass
494.108247
XLogP
4.4302
TPSA
87.5000
HBA / HBD
8 / 1
Rotatable bonds
8
Heavy atoms / rings
34 / 5
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
ICSHLXOIOCNYGL-UHFFFAOYSA-N
SMILES
COc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)Nc2ccc3c(c2)OCCO3)cc1
Aliases
BDBM40344 (preferred) N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(4-methoxyphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (source_name) BDBM40344 (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:BDBM40344 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40344 Open - 10.7270/Q2BC3WZZ
PubChem CID665989 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)Nc2ccc3c(c2)OCCO3)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002011/BDB002011.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002011/BDB002011.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002011/BDB002011.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002011/BDB002011.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002011/BDB002011.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40344 IC50 >50000 nM Low DOI: 10.7270/Q2BC3WZZ 1