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3-Phenylquinoxaline-5-carboxamide

E3L001135
Internal ID: BDB001135
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB001135/BDB001135.sdf
Basic Properties
Compound ID
E3L001135
Internal ID
BDB001135
Molecular formula
C15H11N3O
Molecular weight
249.273000
Exact mass
249.090212
XLogP
2.3957
TPSA
68.8700
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 131.00000000 nM
1 activity record(s) imported
InChIKey
ZEZXGYQMUNSKBG-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2ncc(-c3ccccc3)nc12
Aliases
BDBM27719 (preferred) 3-Phenylquinoxaline-5-carboxamide (source_name) BDBM27719 (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:BDBM27719 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27719 Open - 10.1016/j.bmc.2005.09.061 PMID: 16288880
PubChem CID11184249 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2ncc(-c3ccccc3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001135/BDB001135.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001135/BDB001135.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001135/BDB001135.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001135/BDB001135.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001135/BDB001135.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27719 IC50 131 nM Moderate DOI: 10.1016/j.bmc.2005.09.061
PMID: 16288880 		1