< Back to small molecule database

3-(4-Aminophenyl)quinoxaline-5-carboxamide

E3L001140
Internal ID: BDB001140
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB001140/BDB001140.sdf
Basic Properties
Compound ID
E3L001140
Internal ID
BDB001140
Molecular formula
C15H12N4O
Molecular weight
264.288000
Exact mass
264.101111
XLogP
1.9779
TPSA
94.8900
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 87.00000000 nM
2 activity record(s) imported
InChIKey
JCXJUCVUESBKLT-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2ncc(-c3ccc(N)cc3)nc12
Aliases
BDBM27724 (preferred) 3-(4-Aminophenyl)quinoxaline-5-carboxamide (source_name) BDBM27724 (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:BDBM27724 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27724 Open - 10.1016/j.bmc.2005.09.061; 10.1021/jm800902t PMID: 16288880; 19125579
PubChem CID25218519 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2ncc(-c3ccc(N)cc3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001140/BDB001140.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001140/BDB001140.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001140/BDB001140.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001140/BDB001140.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001140/BDB001140.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27724 IC50 87 nM High DOI: 10.1021/jm800902t
PMID: 19125579 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27724 IC50 87 nM High DOI: 10.1016/j.bmc.2005.09.061
PMID: 16288880 		1