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BDBM45311

E3L002442
Internal ID: BDB002442
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002442/BDB002442.sdf
Basic Properties
Compound ID
E3L002442
Internal ID
BDB002442
Molecular formula
C12H15N5O2
Molecular weight
261.285000
Exact mass
261.122575
XLogP
0.8444
TPSA
81.9300
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
19 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
CPIQOFHCTLKRBI-UHFFFAOYSA-N
SMILES
Cc1ccc(OCC(=O)Nc2nnn(C)n2)c(C)c1
Aliases
BDBM45311 (preferred) 2-(2,4-Dimethyl-phenoxy)-N-(2-methyl-2H-tetrazol-5-yl)-acetamide (source_name) BDBM45311 (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:BDBM45311 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45311 Open - 10.7270/Q21G0JQS
PubChem CID654531 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(OCC(=O)Nc2nnn(C)n2)c(C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002442/BDB002442.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002442/BDB002442.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002442/BDB002442.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002442/BDB002442.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002442/BDB002442.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45311 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1