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BDBM45446

E3L002577
Internal ID: BDB002577
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002577/BDB002577.sdf
Basic Properties
Compound ID
E3L002577
Internal ID
BDB002577
Molecular formula
C25H23N3O4
Molecular weight
429.476000
Exact mass
429.168856
XLogP
3.6300
TPSA
71.1100
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
WGUAEYUFQLMYKF-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1ccc2c(c1)OCO2
Aliases
BDBM45446 (preferred) N-[4-(4-benzoylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide (source_name) BDBM45446 (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:BDBM45446 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45446 Open - 10.7270/Q21G0JQS
PubChem CID1055931 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1ccc2c(c1)OCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002577/BDB002577.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002577/BDB002577.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002577/BDB002577.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002577/BDB002577.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002577/BDB002577.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45446 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1