< Back to small molecule database

BDBM50165488

E3L047174
Internal ID: BDB047174
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB047174/BDB047174.sdf
Basic Properties
Compound ID
E3L047174
Internal ID
BDB047174
Molecular formula
C20H16FN3O3
Molecular weight
365.364000
Exact mass
365.117570
XLogP
2.6965
TPSA
83.1300
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 4.10000000 nM
2 activity record(s) imported
InChIKey
YBPFTOWPXQAXLI-UHFFFAOYSA-N
SMILES
O=C1CCCC(=O)N1c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
Aliases
BDBM50165488 (preferred) 1-(2-Fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)phenyl)piperidine-2,6-dione (source_name) BDBM50165488 (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:BDBM50165488 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50165488 Open - 10.1016/j.bmcl.2005.03.026; 10.1021/jm800902t PMID: 15837300; 19125579
PubChem CID11675005 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCCC(=O)N1c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047174/BDB047174.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047174/BDB047174.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047174/BDB047174.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047174/BDB047174.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047174/BDB047174.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50165488 IC50 4.1 nM Very high DOI: 10.1016/j.bmcl.2005.03.026
PMID: 15837300 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50165488 IC50 4.1 nM Very high DOI: 10.1021/jm800902t
PMID: 19125579 		1