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BDBM45541

E3L002671
Internal ID: BDB002671
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002671/BDB002671.sdf
Basic Properties
Compound ID
E3L002671
Internal ID
BDB002671
Molecular formula
C25H25N3O5
Molecular weight
447.491000
Exact mass
447.179421
XLogP
4.8488
TPSA
114.4800
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
WGXNPTNIXGROQI-RCCKNPSSSA-N
SMILES
Cc1ccc(C(=O)N/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NC(C)(C)C)cc1
Aliases
BDBM45541 (preferred) N-{1-tert-Butylcarbamoyl-2-[5-(3-nitro-phenyl)-furan-2-yl]-vinyl}-4-methyl-benzamide (source_name) BDBM45541 (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:BDBM45541 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45541 Open - 10.7270/Q21G0JQS
PubChem CID1604503 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C(=O)N/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NC(C)(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002671/BDB002671.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002671/BDB002671.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002671/BDB002671.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002671/BDB002671.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002671/BDB002671.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45541 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1