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BDBM50409619

E3L055353
Internal ID: BDB055353
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB055353/BDB055353.sdf
Basic Properties
Compound ID
E3L055353
Internal ID
BDB055353
Molecular formula
C17H16N2O2
Molecular weight
280.327000
Exact mass
280.121178
XLogP
2.5844
TPSA
57.5000
HBA / HBD
2 / 2
Rotatable bonds
2
Heavy atoms / rings
21 / 4
Activity summary
IC50 unknown 330.00000000 nM
1 activity record(s) imported
InChIKey
UIPJAQKAZCQVPU-UHFFFAOYSA-N
SMILES
Cc1ccc2c(=O)[nH]c(-c3ccc(C4(O)CC4)cc3)cn12
Aliases
BDBM50409619 (preferred) 3-[4-(1-hydroxycyclopropyl)phenyl]-6-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one (source_name) BDBM50409619 (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:BDBM50409619 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50409619 Open - 10.7270/Q2057M47 PMID: 34255518
PubChem CID171342549 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc2c(=O)[nH]c(-c3ccc(C4(O)CC4)cc3)cn12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055353/BDB055353.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055353/BDB055353.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055353/BDB055353.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055353/BDB055353.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055353/BDB055353.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50409619 IC50 330 nM Moderate DOI: 10.7270/Q2057M47
PMID: 34255518 		1