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BDBM628432

E3L031367
Internal ID: BDB031367
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB031367/BDB031367.sdf
Basic Properties
Compound ID
E3L031367
Internal ID
BDB031367
Molecular formula
C22H22FN7O2
Molecular weight
435.463000
Exact mass
435.181901
XLogP
1.3917
TPSA
98.6300
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 100.00000000 nM
2 activity record(s) imported
InChIKey
GSVIBSIDVASXSN-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccc(N2CCN(Cc3ccc4c([nH]c(=O)c5ccnn54)c3F)CC2)cn1
Aliases
BDBM628432 (preferred) 5-[4-[(6-fluoro-4-oxo-5H-pyrazolo[1,5-a]quinoxalin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide (source_name) BDBM628432 (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:BDBM628432 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM628432 Open - 10.7270/Q2K93CPN; 10.7270/Q2251PB3
PubChem CID169302774 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc(N2CCN(Cc3ccc4c([nH]c(=O)c5ccnn54)c3F)CC2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031367/BDB031367.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031367/BDB031367.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031367/BDB031367.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031367/BDB031367.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031367/BDB031367.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM628432 IC50 100 nM High DOI: 10.7270/Q2K93CPN 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM628432 IC50 100 nM High DOI: 10.7270/Q2251PB3 1