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BDBM45721

E3L002851
Internal ID: BDB002851
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002851/BDB002851.sdf
Basic Properties
Compound ID
E3L002851
Internal ID
BDB002851
Molecular formula
C17H15N3O5
Molecular weight
341.323000
Exact mass
341.101171
XLogP
3.5489
TPSA
109.7900
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
ZISBHCUPAXOKHI-UHFFFAOYSA-N
SMILES
COc1ccc(-n2c(O)cc(Nc3cccc([N+](=O)[O-])c3)c2O)cc1
Aliases
BDBM45721 (preferred) 1-(4-Methoxyphenyl)-3-(3-nitroanilino)pyrrolidine-2,5-quinone (source_name) BDBM45721 (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:BDBM45721 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45721 Open - 10.7270/Q21G0JQS
PubChem CID91896666 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-n2c(O)cc(Nc3cccc([N+](=O)[O-])c3)c2O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002851/BDB002851.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002851/BDB002851.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002851/BDB002851.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002851/BDB002851.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002851/BDB002851.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45721 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1