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BDBM50445834

E3L056493
Internal ID: BDB056493
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056493/BDB056493.sdf
Basic Properties
Compound ID
E3L056493
Internal ID
BDB056493
Molecular formula
C22H22FN5O3
Molecular weight
423.448000
Exact mass
423.170668
XLogP
1.3876
TPSA
98.4000
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 1100.00000000 nM
1 activity record(s) imported
InChIKey
ZWJPICTWBZREQM-UHFFFAOYSA-N
SMILES
O=C(CN1CCN(C(=O)Cc2n[nH]c(=O)c3ccccc23)CC1)Nc1cccc(F)c1
Aliases
BDBM50445834 (preferred) N-(3-fluorophenyl)-2-{4-[2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetyl]piperazin-1-yl}acetamide (source_name) BDBM50445834 (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:BDBM50445834 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50445834 Open - 10.1016/j.bmcl.2013.12.048 PMID: 24388690
PubChem CID16356047 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CN1CCN(C(=O)Cc2n[nH]c(=O)c3ccccc23)CC1)Nc1cccc(F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056493/BDB056493.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056493/BDB056493.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056493/BDB056493.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056493/BDB056493.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056493/BDB056493.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50445834 IC50 1100 nM Low DOI: 10.1016/j.bmcl.2013.12.048
PMID: 24388690 		1