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BDBM45516

E3L002647
Internal ID: BDB002647
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002647/BDB002647.sdf
Basic Properties
Compound ID
E3L002647
Internal ID
BDB002647
Molecular formula
C14H14ClN3O4
Molecular weight
323.736000
Exact mass
323.067284
XLogP
2.9915
TPSA
97.4100
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
22 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
FYZKTBZTLDBJBM-UHFFFAOYSA-N
SMILES
Cc1ccc(C(=O)NCCNc2ccc(Cl)cc2[N+](=O)[O-])o1
Aliases
BDBM45516 (preferred) N-[2-(4-chloro-2-nitroanilino)ethyl]-5-methylfuran-2-carboxamide (source_name) BDBM45516 (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:BDBM45516 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45516 Open - 10.7270/Q21G0JQS
PubChem CID2864300 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C(=O)NCCNc2ccc(Cl)cc2[N+](=O)[O-])o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002647/BDB002647.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002647/BDB002647.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002647/BDB002647.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002647/BDB002647.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002647/BDB002647.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45516 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1