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BDBM553945

E3L026334
Internal ID: BDB026334
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB026334/BDB026334.sdf
Basic Properties
Compound ID
E3L026334
Internal ID
BDB026334
Molecular formula
C23H25F3N6O2
Molecular weight
474.487000
Exact mass
474.199109
XLogP
2.5811
TPSA
94.2200
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 9.00000000 nM
1 activity record(s) imported
InChIKey
WLNYGEDDWHJYNS-UHFFFAOYSA-N
SMILES
CCc1nc2ccc(CN3CCN(c4ccc(C(=O)NC)nc4C(F)(F)F)CC3)cc2[nH]c1=O
Aliases
BDBM553945 (preferred) 5-[4-[(2-ethyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methyl-6-(trifluoromethyl)pyridine-2-carboxamide (source_name) BDBM553945 (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:BDBM553945 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553945 Open - 10.7270/Q2348PKV
PubChem CID155586940 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1nc2ccc(CN3CCN(c4ccc(C(=O)NC)nc4C(F)(F)F)CC3)cc2[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026334/BDB026334.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026334/BDB026334.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026334/BDB026334.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026334/BDB026334.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026334/BDB026334.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM553945 IC50 9 nM Very high DOI: 10.7270/Q2348PKV 1