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BDBM785462

E3L042714
Internal ID: BDB042714
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB042714/BDB042714.sdf
Basic Properties
Compound ID
E3L042714
Internal ID
BDB042714
Molecular formula
C22H26F2N6O2
Molecular weight
444.486000
Exact mass
444.208531
XLogP
1.1412
TPSA
93.6900
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 1.16000000 nM
1 activity record(s) imported
InChIKey
AYPMANYTRUOPCJ-UHFFFAOYSA-N
SMILES
CNC(=O)C1=NC(C)C(N2CCN(Cc3cc4[nH]c(=O)c(C)nc4c(F)c3F)CC2)C=C1
Aliases
BDBM785462 (preferred) 3-[4-[(7,8-difluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N,2-dimethyl-2,3-dihydropyridine-6-carboxamide (source_name) BDBM785462 (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:BDBM785462 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM785462 Open - 10.7270/Q25T3R88
PubChem CID178185080 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)C1=NC(C)C(N2CCN(Cc3cc4[nH]c(=O)c(C)nc4c(F)c3F)CC2)C=C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042714/BDB042714.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042714/BDB042714.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042714/BDB042714.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042714/BDB042714.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042714/BDB042714.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM785462 IC50 1.16 nM Very high DOI: 10.7270/Q25T3R88 1