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BDBM45451

E3L002582
Internal ID: BDB002582
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002582/BDB002582.sdf
Basic Properties
Compound ID
E3L002582
Internal ID
BDB002582
Molecular formula
C14H21NO4
Molecular weight
267.325000
Exact mass
267.147058
XLogP
2.1290
TPSA
57.5300
HBA / HBD
4 / 0
Rotatable bonds
6
Heavy atoms / rings
19 / 1
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
VUYUSSQWIHTPOY-UHFFFAOYSA-N
SMILES
COC(Cn1c(C)c(C(C)=O)c(C(C)=O)c1C)OC
Aliases
BDBM45451 (preferred) 1-[4-Acetyl-1-(2,2-dimethoxy-ethyl)-2,5-dimethyl-1H-pyrrol-3-yl]-ethanone (source_name) BDBM45451 (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:BDBM45451 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45451 Open - 10.7270/Q21G0JQS
PubChem CID713980 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(Cn1c(C)c(C(C)=O)c(C(C)=O)c1C)OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002582/BDB002582.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002582/BDB002582.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002582/BDB002582.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002582/BDB002582.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002582/BDB002582.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45451 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1