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BDBM553957

E3L026345
Internal ID: BDB026345
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB026345/BDB026345.sdf
Basic Properties
Compound ID
E3L026345
Internal ID
BDB026345
Molecular formula
C23H27FN6O2
Molecular weight
438.507000
Exact mass
438.217952
XLogP
2.0915
TPSA
94.2200
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 14.00000000 nM
1 activity record(s) imported
InChIKey
LSPCQJFPAKKJJQ-UHFFFAOYSA-N
SMILES
CCCc1nc2ccc(CN3CCN(c4ccc(C(=O)NC)nc4F)CC3)cc2[nH]c1=O
Aliases
BDBM553957 (preferred) 6-fluoro-N-methyl-5-[4-[(3-oxo-2-propyl-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide (source_name) BDBM553957 (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:BDBM553957 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553957 Open - 10.7270/Q2348PKV
PubChem CID155586939 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1nc2ccc(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/BDB026345/BDB026345.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026345/BDB026345.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026345/BDB026345.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026345/BDB026345.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026345/BDB026345.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM553957 IC50 14 nM High DOI: 10.7270/Q2348PKV 1