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BDBM50409617

E3L055351
Internal ID: BDB055351
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB055351/BDB055351.sdf
Basic Properties
Compound ID
E3L055351
Internal ID
BDB055351
Molecular formula
C17H18N2O3
Molecular weight
298.342000
Exact mass
298.131742
XLogP
2.0143
TPSA
77.7300
HBA / HBD
3 / 3
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 4200.00000000 nM
1 activity record(s) imported
InChIKey
XPFCXDCYIAOOBE-UHFFFAOYSA-N
SMILES
CC(C)(O)c1ccc(-c2cn3c(CO)ccc3c(=O)[nH]2)cc1
Aliases
BDBM50409617 (preferred) 6-(hydroxymethyl)-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one (source_name) BDBM50409617 (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:BDBM50409617 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50409617 Open - 10.7270/Q2057M47 PMID: 34255518
PubChem CID171353121 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(O)c1ccc(-c2cn3c(CO)ccc3c(=O)[nH]2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055351/BDB055351.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055351/BDB055351.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055351/BDB055351.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055351/BDB055351.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055351/BDB055351.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50409617 IC50 4200 nM Low DOI: 10.7270/Q2057M47
PMID: 34255518 		1