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BDBM785465

E3L042717
Internal ID: BDB042717
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB042717/BDB042717.sdf
Basic Properties
Compound ID
E3L042717
Internal ID
BDB042717
Molecular formula
C24H29FN6O2
Molecular weight
452.534000
Exact mass
452.233602
XLogP
1.5711
TPSA
93.6900
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 0.55300000 nM
1 activity record(s) imported
InChIKey
SYEQNMOWWPUXKH-UHFFFAOYSA-N
SMILES
CNC(=O)C1=NC(C)C(N2CCN(Cc3cc(F)c4nc(C5CC5)c(=O)[nH]c4c3)CC2)C=C1
Aliases
BDBM785465 (preferred) 3-[4-[(2-cyclopropyl-8-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N,2-dimethyl-2,3-dihydropyridine-6-carboxamide (source_name) BDBM785465 (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:BDBM785465 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM785465 Open - 10.7270/Q25T3R88
PubChem CID178185083 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(Cc3cc(F)c4nc(C5CC5)c(=O)[nH]c4c3)CC2)C=C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042717/BDB042717.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042717/BDB042717.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042717/BDB042717.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042717/BDB042717.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042717/BDB042717.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM785465 IC50 0.553 nM Very high DOI: 10.7270/Q25T3R88 1