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BDBM50445851

E3L056510
Internal ID: BDB056510
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056510/BDB056510.sdf
Basic Properties
Compound ID
E3L056510
Internal ID
BDB056510
Molecular formula
C16H10FNO2
Molecular weight
267.259000
Exact mass
267.069557
XLogP
2.6363
TPSA
46.1700
HBA / HBD
2 / 1
Rotatable bonds
1
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 2540.00000000 nM
1 activity record(s) imported
InChIKey
CJLIMCLXEACZQG-NTEUORMPSA-N
SMILES
O=C1NC(=O)c2ccccc2/C1=C\c1ccc(F)cc1
Aliases
BDBM50445851 (preferred) (4E)-4-[(4-fluorophenyl)methylidene]isoquinoline-1,3-dione (source_name) BDBM50445851 (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:BDBM50445851 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50445851 Open - 10.1016/j.bmcl.2013.12.048 PMID: 24388690
PubChem CID37346305 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NC(=O)c2ccccc2/C1=C\c1ccc(F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056510/BDB056510.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056510/BDB056510.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056510/BDB056510.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056510/BDB056510.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056510/BDB056510.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50445851 IC50 2540 nM Low DOI: 10.1016/j.bmcl.2013.12.048
PMID: 24388690 		1