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Ethacridine

E3L000736
Internal ID: BDB000736
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000736/BDB000736.sdf
Basic Properties
Compound ID
E3L000736
Internal ID
BDB000736
Molecular formula
C15H15N3O
Molecular weight
253.305000
Exact mass
253.121512
XLogP
2.9511
TPSA
74.1600
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
19 / 3
Activity summary
Ki > 100000.00000000 nM
1 activity record(s) imported
InChIKey
CIKWKGFPFXJVGW-UHFFFAOYSA-N
SMILES
CCOc1ccc2nc3cc(N)ccc3c(N)c2c1
Aliases
BDBM24709 (preferred) Ethacridine (source_name) BDBM24709 (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:BDBM24709 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM24709 Open - 10.1016/s1074-5521(03)00071-1 PMID: 12725862
PubChem CID2017 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc2nc3cc(N)ccc3c(N)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000736/BDB000736.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000736/BDB000736.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000736/BDB000736.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000736/BDB000736.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000736/BDB000736.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM24709 Ki >100000 nM Low DOI: 10.1016/s1074-5521(03)00071-1
PMID: 12725862 		1