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BDBM50427936

E3L055729
Internal ID: BDB055729
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB055729/BDB055729.sdf
Basic Properties
Compound ID
E3L055729
Internal ID
BDB055729
Molecular formula
C33H33FN4O3
Molecular weight
552.650000
Exact mass
552.253669
XLogP
3.5117
TPSA
81.7500
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
41 / 6
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
ITFKXJTWHCODGA-FICMROCWSA-N
SMILES
O=C(CN1CCc2cccc3c2C1CNC3=O)N[C@H](Cc1ccccc1)C(=O)N1CC=C(c2ccc(F)cc2)CC1
Aliases
BDBM50427936 (preferred) BDBM50427936 (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:BDBM50427936 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50427936 Open - 10.1021/jm301825t PMID: 23473053
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CN1CCc2cccc3c2C1CNC3=O)N[C@H](Cc1ccccc1)C(=O)N1CC=C(c2ccc(F)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055729/BDB055729.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055729/BDB055729.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055729/BDB055729.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055729/BDB055729.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055729/BDB055729.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50427936 IC50 >10000 nM Low DOI: 10.1021/jm301825t
PMID: 23473053 		1