< Back to small molecule database

BDBM773593

E3L041350
Internal ID: BDB041350
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB041350/BDB041350.sdf
Basic Properties
Compound ID
E3L041350
Internal ID
BDB041350
Molecular formula
C21H21F3N6O2
Molecular weight
446.433000
Exact mass
446.167809
XLogP
1.7256
TPSA
94.2200
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 14.00000000 nM
1 activity record(s) imported
InChIKey
BYYFNOFVKJDUIE-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccc(N2CCN(Cc3cc(F)c4nc(C)c(=O)[nH]c4c3F)CC2)c(F)n1
Aliases
BDBM773593 (preferred) 5-[4-[(5,8-difluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide (source_name) BDBM773593 (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:BDBM773593 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM773593 Open - 10.7270/Q2D223FV
PubChem CID169110521 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc(N2CCN(Cc3cc(F)c4nc(C)c(=O)[nH]c4c3F)CC2)c(F)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041350/BDB041350.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041350/BDB041350.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041350/BDB041350.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041350/BDB041350.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041350/BDB041350.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM773593 IC50 14 nM High DOI: 10.7270/Q2D223FV 1