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Amitriptyline

E3L044070
Internal ID: BDB044070
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB044070/BDB044070.sdf
Basic Properties
Compound ID
E3L044070
Internal ID
BDB044070
Molecular formula
C20H23N
Molecular weight
277.411000
Exact mass
277.183050
XLogP
4.1686
TPSA
3.2400
HBA / HBD
1 / 0
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 1650.00000000 nM
1 activity record(s) imported
InChIKey
KRMDCWKBEZIMAB-UHFFFAOYSA-N
SMILES
CN(C)CCC=C1c2ccccc2CCc2ccccc21
Aliases
BDBM50020712 (preferred) Amitriptyline (source_name) BDBM50020712 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P09874 PARP1;ADPRT;PPOL
Poly [ADP-ribose] polymerase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50020712 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50020712 Open - 10.1016/j.ejmech.2023.115300 PMID: 36989813
PubChem CID2160 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CCC=C1c2ccccc2CCc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044070/BDB044070.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044070/BDB044070.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044070/BDB044070.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044070/BDB044070.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044070/BDB044070.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50020712 IC50 1650 nM Low DOI: 10.1016/j.ejmech.2023.115300
PMID: 36989813 		1