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Parp-1-IN-3

E3L063661
Internal ID: BDB063661
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB063661/BDB063661.sdf
Basic Properties
Compound ID
E3L063661
Internal ID
BDB063661
Molecular formula
C21H17BrN2O3
Molecular weight
425.282000
Exact mass
424.042255
XLogP
4.3793
TPSA
81.4200
HBA / HBD
3 / 2
Rotatable bonds
6
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 0.25000000 nM
1 activity record(s) imported
InChIKey
VYGPONYCLGMRIN-UHFFFAOYSA-N
SMILES
NC(=O)c1ccccc1OCc1cccc(NC(=O)c2ccc(Br)cc2)c1
Aliases
BDBM50623715 (preferred) Parp-1-IN-3 (source_name) BDBM50623715 (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:BDBM50623715 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50623715 Open - 10.1016/j.ejmech.2023.115243 PMID: 36921527
PubChem CID168355539 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1ccccc1OCc1cccc(NC(=O)c2ccc(Br)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063661/BDB063661.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063661/BDB063661.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063661/BDB063661.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063661/BDB063661.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063661/BDB063661.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50623715 IC50 0.25 nM Very high DOI: 10.1016/j.ejmech.2023.115243
PMID: 36921527 		1