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Amelparib

E3L005638
Internal ID: BDB005638
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB005638/BDB005638.sdf
Basic Properties
Compound ID
E3L005638
Internal ID
BDB005638
Molecular formula
C19H25N3O3
Molecular weight
343.427000
Exact mass
343.189592
XLogP
2.1171
TPSA
66.5900
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 560.00000000 nM
1 activity record(s) imported
InChIKey
WBBZUHMHBSXBDT-UHFFFAOYSA-N
SMILES
CCOc1cc(CN2CCOCC2)cc2[nH]c(=O)c3c(c12)NCCC3
Aliases
BDBM130182 (preferred) Amelparib (source_name) BDBM130182 (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:BDBM130182 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM130182 Open - 10.7270/Q2SQ8Z3Z
PubChem CID58424881 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cc(CN2CCOCC2)cc2[nH]c(=O)c3c(c12)NCCC3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005638/BDB005638.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005638/BDB005638.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005638/BDB005638.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005638/BDB005638.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005638/BDB005638.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM130182 IC50 560 nM Moderate DOI: 10.7270/Q2SQ8Z3Z 1