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2-Phenylpyrazolo-[1,5-a]pyridine-7-carboxamide

E3L052308
Internal ID: BDB052308
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB052308/BDB052308.sdf
Basic Properties
Compound ID
E3L052308
Internal ID
BDB052308
Molecular formula
C14H17N3O
Molecular weight
243.310000
Exact mass
243.137162
XLogP
2.4809
TPSA
60.3900
HBA / HBD
2 / 1
Rotatable bonds
2
Heavy atoms / rings
18 / 3
Activity summary
IC50 unknown 55.00000000 nM
2 activity record(s) imported
InChIKey
YQKBVCBRJDUULG-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2cc(C3CCCCC3)nn12
Aliases
BDBM50316246 (preferred) 2-Phenylpyrazolo-[1,5-a]pyridine-7-carboxamide (source_name) BDBM50316246 (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:BDBM50316246 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50316246 Open - 10.1021/jm5018237; 10.1021/jm901188v PMID: 25761096; 19873981
PubChem CID49799912 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2cc(C3CCCCC3)nn12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052308/BDB052308.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052308/BDB052308.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052308/BDB052308.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052308/BDB052308.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052308/BDB052308.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50316246 IC50 55 nM High DOI: 10.1021/jm901188v
PMID: 19873981 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50316246 IC50 55 nM High DOI: 10.1021/jm5018237
PMID: 25761096 		1