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BDBM50131015

E3L046344
Internal ID: BDB046344
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046344/BDB046344.sdf
Basic Properties
Compound ID
E3L046344
Internal ID
BDB046344
Molecular formula
C12H11FN2O
Molecular weight
218.231000
Exact mass
218.085541
XLogP
1.3129
TPSA
44.8900
HBA / HBD
2 / 2
Rotatable bonds
0
Heavy atoms / rings
16 / 3
Activity summary
IC50 unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
XRJZNIITIHHLPU-UHFFFAOYSA-N
SMILES
O=c1[nH]c2c(c3ccc(F)cc13)CNCC2
Aliases
BDBM50131015 (preferred) 8-Fluoro-1,3,4,5-tetrahydro-2H-benzo[c][1,6]naphthyridin-6-one (source_name) BDBM50131015 (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:BDBM50131015 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50131015 Open - 10.1016/s0960-894x(03)00465-7 PMID: 12852955
PubChem CID10242492 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2c(c3ccc(F)cc13)CNCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046344/BDB046344.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046344/BDB046344.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046344/BDB046344.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046344/BDB046344.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046344/BDB046344.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50131015 IC50 20 nM High DOI: 10.1016/s0960-894x(03)00465-7
PMID: 12852955 		1