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BDBM756647

E3L039640
Internal ID: BDB039640
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB039640/BDB039640.sdf
Basic Properties
Compound ID
E3L039640
Internal ID
BDB039640
Molecular formula
C24H23FN6O2
Molecular weight
446.486000
Exact mass
446.186652
XLogP
2.6672
TPSA
95.3900
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 0.85000000 nM
1 activity record(s) imported
InChIKey
ATXKGBQFSLJTIQ-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccc(C2=CCN(Cc3ccc4c([nH]c(=O)c5c(C)cnn54)c3F)CC2)cn1
Aliases
BDBM756647 (preferred) 5-[1-[(6-fluoro-3-methyl-4-oxo-5H-pyrazolo[1,5-a]quinoxalin-7-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-N-methylpyridine-2-carboxamide (source_name) BDBM756647 (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:BDBM756647 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM756647 Open - 10.7270/Q2X3536V
PubChem CID172560174 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc(C2=CCN(Cc3ccc4c([nH]c(=O)c5c(C)cnn54)c3F)CC2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039640/BDB039640.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039640/BDB039640.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039640/BDB039640.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039640/BDB039640.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039640/BDB039640.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM756647 IC50 0.85 nM Very high DOI: 10.7270/Q2X3536V 1