< Back to small molecule database

BDBM209854

E3L008495
Internal ID: BDB008495
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008495/BDB008495.sdf
Basic Properties
Compound ID
E3L008495
Internal ID
BDB008495
Molecular formula
C23H19FN4O2
Molecular weight
402.429000
Exact mass
402.149204
XLogP
3.1105
TPSA
70.9900
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 5.00000000 nM
2 activity record(s) imported
InChIKey
JPYXQNYTOSHIAC-UHFFFAOYSA-N
SMILES
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2cccc2C1
Aliases
BDBM209854 (preferred) 4-[[3-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-4-fluoro-phenyl]methyl]-2H-phthalazin-1-one (source_name) BDBM209854 (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:BDBM209854 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM209854 Open - 10.7270/Q2Z60MWG; 10.7270/Q2Q24279
PubChem CID56833255 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2cccc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008495/BDB008495.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008495/BDB008495.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008495/BDB008495.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008495/BDB008495.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008495/BDB008495.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM209854 IC50 5 nM Very high DOI: 10.7270/Q2Z60MWG 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM209854 IC50 5 nM Very high DOI: 10.7270/Q2Q24279 1