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BDBM50427931

E3L055724
Internal ID: BDB055724
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB055724/BDB055724.sdf
Basic Properties
Compound ID
E3L055724
Internal ID
BDB055724
Molecular formula
C29H24FN5O4
Molecular weight
525.540000
Exact mass
525.181232
XLogP
2.2522
TPSA
124.2600
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 33.00000000 nM
1 activity record(s) imported
InChIKey
PBMMHDQDTAQWPS-UHFFFAOYSA-N
SMILES
O=C(NCC(=O)N1CCc2cccc3c2C1CNC3=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
Aliases
BDBM50427931 (preferred) 2-fluoro-N-[2-oxo-2-(10-oxo-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-yl)ethyl]-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide (source_name) BDBM50427931 (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:BDBM50427931 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50427931 Open - 10.1021/jm301825t PMID: 23473053
PubChem CID71604564 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCC(=O)N1CCc2cccc3c2C1CNC3=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055724/BDB055724.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055724/BDB055724.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055724/BDB055724.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055724/BDB055724.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055724/BDB055724.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50427931 IC50 33 nM High DOI: 10.1021/jm301825t
PMID: 23473053 		1