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BDBM45495

E3L002626
Internal ID: BDB002626
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002626/BDB002626.sdf
Basic Properties
Compound ID
E3L002626
Internal ID
BDB002626
Molecular formula
C24H22N6O3S
Molecular weight
474.546000
Exact mass
474.147410
XLogP
4.8415
TPSA
110.8600
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
34 / 5
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
MYQHMINLHQDETO-UHFFFAOYSA-N
SMILES
CCOc1ccc(-n2c(SCC(=O)Nc3cc(C)on3)nnc2-c2c[nH]c3ccccc23)cc1
Aliases
BDBM45495 (preferred) 2-{[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(5-methyl-1,2-oxazol-3-yl)acetamide (source_name) BDBM45495 (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:BDBM45495 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45495 Open - 10.7270/Q21G0JQS
PubChem CID2410624 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc(-n2c(SCC(=O)Nc3cc(C)on3)nnc2-c2c[nH]c3ccccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002626/BDB002626.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002626/BDB002626.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002626/BDB002626.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002626/BDB002626.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002626/BDB002626.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45495 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1