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Parp10/15-IN-2

E3L062075
Internal ID: BDB062075
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB062075/BDB062075.sdf
Basic Properties
Compound ID
E3L062075
Internal ID
BDB062075
Molecular formula
C15H11FN2O3
Molecular weight
286.262000
Exact mass
286.075370
XLogP
1.9345
TPSA
74.9500
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
GJJIICZAOJXOEJ-UHFFFAOYSA-N
SMILES
O=c1[nH][nH]c(=O)c2cc(OCc3ccccc3F)ccc12
Aliases
BDBM50594010 (preferred) Parp10/15-IN-2 (source_name) BDBM50594010 (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:BDBM50594010 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594010 Open - 10.7270/Q20V8HSS PMID: 35500474
PubChem CID163409145 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH][nH]c(=O)c2cc(OCc3ccccc3F)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062075/BDB062075.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062075/BDB062075.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062075/BDB062075.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062075/BDB062075.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062075/BDB062075.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50594010 IC50 >100000 nM Low DOI: 10.7270/Q20V8HSS
PMID: 35500474 		1