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BDBM50101125

E3L045759
Internal ID: BDB045759
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045759/BDB045759.sdf
Basic Properties
Compound ID
E3L045759
Internal ID
BDB045759
Molecular formula
C22H17FN2O2
Molecular weight
360.388000
Exact mass
360.127406
XLogP
3.7929
TPSA
61.9600
HBA / HBD
2 / 2
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 150.00000000 nM
1 activity record(s) imported
InChIKey
ZYYFYOJMSXGBHS-UHFFFAOYSA-N
SMILES
O=C(NCCc1ccccc1)c1ccc2c(c1)[nH]c(=O)c1cc(F)ccc12
Aliases
BDBM50101125 (preferred) 8-Fluoro-6-oxo-5,6-dihydro-phenanthridine-3-carboxylic acid phenethyl-amide (source_name) BDBM50101125 (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:BDBM50101125 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50101125 Open - 10.1016/s0960-894x(01)00281-5 PMID: 11425538
PubChem CID10155422 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCCc1ccccc1)c1ccc2c(c1)[nH]c(=O)c1cc(F)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045759/BDB045759.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045759/BDB045759.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045759/BDB045759.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045759/BDB045759.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045759/BDB045759.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50101125 IC50 150 nM Moderate DOI: 10.1016/s0960-894x(01)00281-5
PMID: 11425538 		1