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BDBM773590

E3L041347
Internal ID: BDB041347
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB041347/BDB041347.sdf
Basic Properties
Compound ID
E3L041347
Internal ID
BDB041347
Molecular formula
C23H25FN6O2
Molecular weight
436.491000
Exact mass
436.202302
XLogP
1.7622
TPSA
94.2200
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 13.00000000 nM
1 activity record(s) imported
InChIKey
BEOQSFOKOQTIHO-HNNXBMFYSA-N
SMILES
CNC(=O)c1ccc2c(n1)CC[C@H]1CN(Cc3ccc4nc(C)c(=O)[nH]c4c3F)CCN21
Aliases
BDBM773590 (preferred) (4aS)-3-[(5-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]-N-methyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,5]naphthyridine-8-carboxamide (source_name) BDBM773590 (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:BDBM773590 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM773590 Open - 10.7270/Q2D223FV
PubChem CID177274307 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc2c(n1)CC[C@H]1CN(Cc3ccc4nc(C)c(=O)[nH]c4c3F)CCN21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041347/BDB041347.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041347/BDB041347.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041347/BDB041347.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041347/BDB041347.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041347/BDB041347.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM773590 IC50 13 nM High DOI: 10.7270/Q2D223FV 1