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BDBM45400

E3L002531
Internal ID: BDB002531
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002531/BDB002531.sdf
Basic Properties
Compound ID
E3L002531
Internal ID
BDB002531
Molecular formula
C21H16N2O4
Molecular weight
360.369000
Exact mass
360.111007
XLogP
2.8451
TPSA
67.8700
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
27 / 5
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
VIOFFMUTCIKSLZ-UHFFFAOYSA-N
SMILES
O=C(CN1C(=O)c2cccc3cccc1c23)NCc1ccc2c(c1)OCO2
Aliases
BDBM45400 (preferred) N-(1,3-benzodioxol-5-ylmethyl)-2-(2-oxobenzo[cd]indol-1(2H)-yl)acetamide (source_name) BDBM45400 (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:BDBM45400 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45400 Open - 10.7270/Q21G0JQS
PubChem CID1090648 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CN1C(=O)c2cccc3cccc1c23)NCc1ccc2c(c1)OCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002531/BDB002531.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002531/BDB002531.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002531/BDB002531.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002531/BDB002531.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002531/BDB002531.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45400 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1