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BDBM45369

E3L002500
Internal ID: BDB002500
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002500/BDB002500.sdf
Basic Properties
Compound ID
E3L002500
Internal ID
BDB002500
Molecular formula
C9H9N3O4
Molecular weight
223.188000
Exact mass
223.059306
XLogP
-0.1878
TPSA
92.3600
HBA / HBD
5 / 1
Rotatable bonds
2
Heavy atoms / rings
16 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
GJOOSGQNSPTMAX-UHFFFAOYSA-N
SMILES
CCN1C(=O)c2[nH]nc(C(=O)OC)c2C1=O
Aliases
BDBM45369 (preferred) methyl 5-ethyl-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate (source_name) BDBM45369 (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:BDBM45369 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45369 Open - 10.7270/Q21G0JQS
PubChem CID3239660 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1C(=O)c2[nH]nc(C(=O)OC)c2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002500/BDB002500.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002500/BDB002500.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002500/BDB002500.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002500/BDB002500.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002500/BDB002500.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45369 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1