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BDBM50409631

E3L055364
Internal ID: BDB055364
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB055364/BDB055364.sdf
Basic Properties
Compound ID
E3L055364
Internal ID
BDB055364
Molecular formula
C16H16N2O2
Molecular weight
268.316000
Exact mass
268.121178
XLogP
2.5220
TPSA
57.5000
HBA / HBD
2 / 2
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 920.00000000 nM
1 activity record(s) imported
InChIKey
WADUGMWGTNMWRD-UHFFFAOYSA-N
SMILES
CC(C)(O)c1ccc(-c2cn3cccc3c(=O)[nH]2)cc1
Aliases
BDBM50409631 (preferred) 3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one (source_name) BDBM50409631 (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:BDBM50409631 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50409631 Open - 10.7270/Q2057M47 PMID: 34255518
PubChem CID71765501 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(O)c1ccc(-c2cn3cccc3c(=O)[nH]2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055364/BDB055364.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055364/BDB055364.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055364/BDB055364.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055364/BDB055364.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055364/BDB055364.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50409631 IC50 920 nM Moderate DOI: 10.7270/Q2057M47
PMID: 34255518 		1