< Back to small molecule database

2-Phenyl[1,2,4]triazolo[1,5-a]pyridine-8-carboxamide

E3L052307
Internal ID: BDB052307
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB052307/BDB052307.sdf
Basic Properties
Compound ID
E3L052307
Internal ID
BDB052307
Molecular formula
C13H10N4O
Molecular weight
238.250000
Exact mass
238.085461
XLogP
1.4952
TPSA
73.2800
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
18 / 3
Activity summary
IC50 unknown 270.00000000 nM
2 activity record(s) imported
InChIKey
VREJRPTXOBWJPW-UHFFFAOYSA-N
SMILES
NC(=O)c1cccn2nc(-c3ccccc3)nc12
Aliases
BDBM50316245 (preferred) 2-Phenyl[1,2,4]triazolo[1,5-a]pyridine-8-carboxamide (source_name) BDBM50316245 (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:BDBM50316245 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50316245 Open - 10.1021/jm5018237; 10.1021/jm901188v PMID: 25761096; 19873981
PubChem CID44549510 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccn2nc(-c3ccccc3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052307/BDB052307.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052307/BDB052307.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052307/BDB052307.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052307/BDB052307.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052307/BDB052307.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50316245 IC50 270 nM Moderate DOI: 10.1021/jm5018237
PMID: 25761096 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50316245 IC50 270 nM Moderate DOI: 10.1021/jm901188v
PMID: 19873981 		1