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BDBM773594

E3L041351
Internal ID: BDB041351
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB041351/BDB041351.sdf
Basic Properties
Compound ID
E3L041351
Internal ID
BDB041351
Molecular formula
C26H24F2N4O2
Molecular weight
465.518305
Exact mass
465.205563
XLogP
4.0755
TPSA
66.4000
HBA / HBD
6 / 0
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 9.70000000 nM
1 activity record(s) imported
InChIKey
HREDOJJOQVYFLI-FIBGUPNXSA-N
SMILES
[2H]C([2H])([2H])CC(=O)c1ccc(N2CCN(Cc3ccc4c(c3F)CC(=O)c3cccnc3-4)CC2)c(F)n1
Aliases
BDBM773594 (preferred) 7-fluoro-8-[[4-[2-fluoro-6-(3,3,3-trideuteriopropanoyl)-3-pyridinyl]piperazin-1-yl]methyl]-6H-benzo[h]quinolin-5-one (source_name) BDBM773594 (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:BDBM773594 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM773594 Open - 10.7270/Q2D223FV
PubChem CID177859237 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [2H]C([2H])([2H])CC(=O)c1ccc(N2CCN(Cc3ccc4c(c3F)CC(=O)c3cccnc3-4)CC2)c(F)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041351/BDB041351.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041351/BDB041351.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041351/BDB041351.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041351/BDB041351.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041351/BDB041351.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM773594 IC50 9.7 nM Very high DOI: 10.7270/Q2D223FV 1