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BDBM40349

E3L002016
Internal ID: BDB002016
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002016/BDB002016.sdf
Basic Properties
Compound ID
E3L002016
Internal ID
BDB002016
Molecular formula
C21H28N4O4S2
Molecular weight
464.613000
Exact mass
464.155197
XLogP
2.3431
TPSA
94.3900
HBA / HBD
7 / 0
Rotatable bonds
10
Heavy atoms / rings
31 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
ZXLJWXPMNKGASO-UHFFFAOYSA-N
SMILES
C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)N(C)C1CCS(=O)(=O)C1
Aliases
BDBM40349 (preferred) N-(1,1-dioxothiolan-3-yl)-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (source_name) BDBM40349 (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:BDBM40349 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40349 Open - 10.7270/Q2BC3WZZ
PubChem CID2999475 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)N(C)C1CCS(=O)(=O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002016/BDB002016.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002016/BDB002016.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002016/BDB002016.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002016/BDB002016.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002016/BDB002016.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40349 IC50 >50000 nM Low DOI: 10.7270/Q2BC3WZZ 1