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BDBM50409622

E3L055356
Internal ID: BDB055356
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB055356/BDB055356.sdf
Basic Properties
Compound ID
E3L055356
Internal ID
BDB055356
Molecular formula
C18H20N2O3
Molecular weight
312.369000
Exact mass
312.147393
XLogP
2.1929
TPSA
77.7300
HBA / HBD
3 / 3
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 770.00000000 nM
1 activity record(s) imported
InChIKey
SSRCPYMXFHISQW-GOSISDBHSA-N
SMILES
Cc1ccc2c(=O)[nH]c(-c3ccc([C@](C)(O)CCO)cc3)cn12
Aliases
BDBM50409622 (preferred) 3-[4-[(2R)-2,4-dihydroxybutan-2-yl]phenyl]-6-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one (source_name) BDBM50409622 (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:BDBM50409622 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50409622 Open - 10.7270/Q2057M47 PMID: 34255518
PubChem CID171346537 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc2c(=O)[nH]c(-c3ccc([C@](C)(O)CCO)cc3)cn12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055356/BDB055356.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055356/BDB055356.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055356/BDB055356.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055356/BDB055356.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055356/BDB055356.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50409622 IC50 770 nM Moderate DOI: 10.7270/Q2057M47
PMID: 34255518 		1