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BDBM553958

E3L026346
Internal ID: BDB026346
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB026346/BDB026346.sdf
Basic Properties
Compound ID
E3L026346
Internal ID
BDB026346
Molecular formula
C22H24F2N6O2
Molecular weight
442.470000
Exact mass
442.192880
XLogP
1.8405
TPSA
94.2200
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 4.00000000 nM
1 activity record(s) imported
InChIKey
IFNSAFCTKBEYAG-UHFFFAOYSA-N
SMILES
CCc1nc2cc(F)c(CN3CCN(c4ccc(C(=O)NC)nc4F)CC3)cc2[nH]c1=O
Aliases
BDBM553958 (preferred) 5-[4-[(2-ethyl-7-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide (source_name) BDBM553958 (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:BDBM553958 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553958 Open - 10.7270/Q2348PKV
PubChem CID155586976 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1nc2cc(F)c(CN3CCN(c4ccc(C(=O)NC)nc4F)CC3)cc2[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026346/BDB026346.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026346/BDB026346.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026346/BDB026346.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026346/BDB026346.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026346/BDB026346.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM553958 IC50 4 nM Very high DOI: 10.7270/Q2348PKV 1