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BDBM45434

E3L002565
Internal ID: BDB002565
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002565/BDB002565.sdf
Basic Properties
Compound ID
E3L002565
Internal ID
BDB002565
Molecular formula
C20H20N2O8
Molecular weight
416.386000
Exact mass
416.121966
XLogP
-0.1812
TPSA
130.7400
HBA / HBD
8 / 0
Rotatable bonds
8
Heavy atoms / rings
30 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
AATHMCGKYVGPJC-UHFFFAOYSA-N
SMILES
CCC(=O)OCCn1c(=O)c2cc3c(=O)n(CCOC(=O)CC)c(=O)c3cc2c1=O
Aliases
BDBM45434 (preferred) 2-[1,3,5,7-Tetraoxo-2-(2-propanoyloxyethyl)pyrrolo[3,4-f]isoindol-6-yl]ethyl propanoate (source_name) BDBM45434 (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:BDBM45434 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45434 Open - 10.7270/Q21G0JQS
PubChem CID1368289 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)OCCn1c(=O)c2cc3c(=O)n(CCOC(=O)CC)c(=O)c3cc2c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002565/BDB002565.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002565/BDB002565.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002565/BDB002565.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002565/BDB002565.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002565/BDB002565.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45434 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1