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Tacrine

E3L000097
Internal ID: BDB000097
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000097/BDB000097.sdf
Basic Properties
Compound ID
E3L000097
Internal ID
BDB000097
Molecular formula
C13H14N2
Molecular weight
198.269000
Exact mass
198.115698
XLogP
2.6958
TPSA
38.9100
HBA / HBD
2 / 1
Rotatable bonds
0
Heavy atoms / rings
15 / 3
Activity summary
Ki > 100000.00000000 nM
1 activity record(s) imported
InChIKey
YLJREFDVOIBQDA-UHFFFAOYSA-N
SMILES
Nc1c2c(nc3ccccc13)CCCC2
Aliases
BDBM8961 (preferred) Tacrine (source_name) BDBM8961 (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:BDBM8961 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM8961 Open - 10.1016/s1074-5521(03)00071-1 PMID: 12725862
PubChem CID1935 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1c2c(nc3ccccc13)CCCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000097/BDB000097.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000097/BDB000097.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000097/BDB000097.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000097/BDB000097.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000097/BDB000097.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM8961 Ki >100000 nM Low DOI: 10.1016/s1074-5521(03)00071-1
PMID: 12725862 		1