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2-(4-Chlorophenyl)-5-Quinoxalinecarboxamide

E3L001136
Internal ID: BDB001136
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB001136/BDB001136.sdf
Basic Properties
Compound ID
E3L001136
Internal ID
BDB001136
Molecular formula
C15H10ClN3O
Molecular weight
283.718000
Exact mass
283.051240
XLogP
3.0491
TPSA
68.8700
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 33.00000000 nM
1 activity record(s) imported
InChIKey
FLYGLPYJEQPCFY-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2ncc(-c3ccc(Cl)cc3)nc12
Aliases
BDBM27720 (preferred) 2-(4-Chlorophenyl)-5-Quinoxalinecarboxamide (source_name) BDBM27720 (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:BDBM27720 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27720 Open - 10.1016/j.bmc.2005.09.061 PMID: 16288880
PubChem CID657038 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2ncc(-c3ccc(Cl)cc3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001136/BDB001136.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001136/BDB001136.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001136/BDB001136.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001136/BDB001136.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001136/BDB001136.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27720 IC50 33 nM High DOI: 10.1016/j.bmc.2005.09.061
PMID: 16288880 		1