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BDBM785463

E3L042715
Internal ID: BDB042715
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB042715/BDB042715.sdf
Basic Properties
Compound ID
E3L042715
Internal ID
BDB042715
Molecular formula
C23H29FN6O2
Molecular weight
440.523000
Exact mass
440.233602
XLogP
1.2561
TPSA
93.6900
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 0.71700000 nM
1 activity record(s) imported
InChIKey
LHOFPPCBWPCEDM-UHFFFAOYSA-N
SMILES
CCc1nc2c(F)cc(CN3CCN(C4C=CC(C(=O)NC)=NC4C)CC3)cc2[nH]c1=O
Aliases
BDBM785463 (preferred) 3-[4-[(2-ethyl-8-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N,2-dimethyl-2,3-dihydropyridine-6-carboxamide (source_name) BDBM785463 (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:BDBM785463 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM785463 Open - 10.7270/Q25T3R88
PubChem CID178185081 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1nc2c(F)cc(CN3CCN(C4C=CC(C(=O)NC)=NC4C)CC3)cc2[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042715/BDB042715.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042715/BDB042715.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042715/BDB042715.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042715/BDB042715.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042715/BDB042715.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM785463 IC50 0.717 nM Very high DOI: 10.7270/Q25T3R88 1