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

E3L001137
Internal ID: BDB001137
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB001137/BDB001137.sdf
Basic Properties
Compound ID
E3L001137
Internal ID
BDB001137
Molecular formula
C16H10N4O
Molecular weight
274.283000
Exact mass
274.085461
XLogP
2.2674
TPSA
92.6600
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 101.00000000 nM
3 activity record(s) imported
InChIKey
WCZAODKSIJSHQD-UHFFFAOYSA-N
SMILES
N#Cc1ccc(-c2cnc3cccc(C(N)=O)c3n2)cc1
Aliases
BDBM27721 (preferred) 3-(4-Cyanophenyl)quinoxaline-5-carboxamide (source_name) BDBM27721 (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:BDBM27721 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27721 Open - 10.1016/j.bmc.2005.09.061; 10.1021/jm800902t; 10.1021/jm100012m PMID: 16288880; 19125579; 20364863
PubChem CID25218518 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(-c2cnc3cccc(C(N)=O)c3n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001137/BDB001137.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001137/BDB001137.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001137/BDB001137.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001137/BDB001137.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001137/BDB001137.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27721 IC50 101 nM Moderate DOI: 10.1021/jm800902t
PMID: 19125579 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27721 IC50 101 nM Moderate DOI: 10.1016/j.bmc.2005.09.061
PMID: 16288880 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27721 IC50 101 nM Moderate DOI: 10.1021/jm100012m
PMID: 20364863 		1