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BDBM553959

E3L026347
Internal ID: BDB026347
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB026347/BDB026347.sdf
Basic Properties
Compound ID
E3L026347
Internal ID
BDB026347
Molecular formula
C22H24F2N6O2
Molecular weight
442.470000
Exact mass
442.192880
XLogP
2.1116
TPSA
94.2200
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 6.00000000 nM
1 activity record(s) imported
InChIKey
FHXVYSAVWVGYSB-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccc(N2CCN(Cc3ccc4nc(C(C)(F)F)c(=O)[nH]c4c3)CC2)cn1
Aliases
BDBM553959 (preferred) 5-[4-[[2-(1,1-difluoroethyl)-3-oxo-4H-quinoxalin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide (source_name) BDBM553959 (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:BDBM553959 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553959 Open - 10.7270/Q2348PKV
PubChem CID155587001 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc(N2CCN(Cc3ccc4nc(C(C)(F)F)c(=O)[nH]c4c3)CC2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026347/BDB026347.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026347/BDB026347.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026347/BDB026347.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026347/BDB026347.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026347/BDB026347.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM553959 IC50 6 nM Very high DOI: 10.7270/Q2348PKV 1