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3-[4-(Trifluoromethyl)phenyl]quinoxaline-5-carboxamide

E3L001138
Internal ID: BDB001138
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB001138/BDB001138.sdf
Basic Properties
Compound ID
E3L001138
Internal ID
BDB001138
Molecular formula
C16H10F3N3O
Molecular weight
317.270000
Exact mass
317.077597
XLogP
3.4145
TPSA
68.8700
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 118.00000000 nM
2 activity record(s) imported
InChIKey
TVFZZQMNVBEMRP-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2ncc(-c3ccc(C(F)(F)F)cc3)nc12
Aliases
BDBM27722 (preferred) 3-[4-(Trifluoromethyl)phenyl]quinoxaline-5-carboxamide (source_name) BDBM27722 (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:BDBM27722 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27722 Open - 10.1016/j.bmc.2005.09.061; 10.1021/jm800902t PMID: 16288880; 19125579
PubChem CID9922953 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2ncc(-c3ccc(C(F)(F)F)cc3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001138/BDB001138.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001138/BDB001138.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001138/BDB001138.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001138/BDB001138.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001138/BDB001138.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27722 IC50 118 nM Moderate DOI: 10.1021/jm800902t
PMID: 19125579 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27722 IC50 118 nM Moderate DOI: 10.1016/j.bmc.2005.09.061
PMID: 16288880 		1