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BDBM40265

E3L001986
Internal ID: BDB001986
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001986/BDB001986.sdf
Basic Properties
Compound ID
E3L001986
Internal ID
BDB001986
Molecular formula
C24H18N2O4
Molecular weight
398.418000
Exact mass
398.126657
XLogP
4.4840
TPSA
73.0500
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
30 / 5
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
LESNSXDKPWHJOO-UHFFFAOYSA-N
SMILES
Cc1ccc(N=Cc2c(O)n(-c3ccc4c(c3)OCO4)c(=O)c3ccccc23)cc1
Aliases
BDBM40265 (preferred) (4E)-2-(1,3-benzodioxol-5-yl)-4-[(4-methylanilino)methylidene]isoquinoline-1,3-dione (source_name) BDBM40265 (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:BDBM40265 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40265 Open - 10.7270/Q21G0JQS
PubChem CID4580328 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(N=Cc2c(O)n(-c3ccc4c(c3)OCO4)c(=O)c3ccccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001986/BDB001986.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001986/BDB001986.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001986/BDB001986.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001986/BDB001986.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001986/BDB001986.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40265 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1