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BDBM40370

E3L002037
Internal ID: BDB002037
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002037/BDB002037.sdf
Basic Properties
Compound ID
E3L002037
Internal ID
BDB002037
Molecular formula
C16H20N4O3S
Molecular weight
348.428000
Exact mass
348.125612
XLogP
1.3292
TPSA
86.1100
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
24 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
AEYMMMCPMGPYRP-UHFFFAOYSA-N
SMILES
CCOC(=O)CSc1nnc(CNC(=O)Cc2ccccc2)n1C
Aliases
BDBM40370 (preferred) ethyl [(4-methyl-5-{[(phenylacetyl)amino]methyl}-4H-1,2,4-triazol-3-yl)thio]acetate (source_name) BDBM40370 (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:BDBM40370 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40370 Open - 10.7270/Q2BC3WZZ
PubChem CID866654 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)CSc1nnc(CNC(=O)Cc2ccccc2)n1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002037/BDB002037.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002037/BDB002037.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002037/BDB002037.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002037/BDB002037.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002037/BDB002037.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40370 IC50 >50000 nM Low DOI: 10.7270/Q2BC3WZZ 1