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BDBM50427915

E3L055708
Internal ID: BDB055708
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB055708/BDB055708.sdf
Basic Properties
Compound ID
E3L055708
Internal ID
BDB055708
Molecular formula
C25H23FN4O3
Molecular weight
446.482000
Exact mass
446.175419
XLogP
2.5996
TPSA
95.1600
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 36.00000000 nM
1 activity record(s) imported
InChIKey
YNHFLDPZFURLFR-UHFFFAOYSA-N
SMILES
Cc1c(Cc2ccc(F)c(C(=O)N3CCc4cccc5c4C3CNC5=O)c2)n[nH]c(=O)c1C
Aliases
BDBM50427915 (preferred) 2-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one (source_name) BDBM50427915 (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:BDBM50427915 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50427915 Open - 10.1021/jm301825t PMID: 23473053
PubChem CID71604563 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(Cc2ccc(F)c(C(=O)N3CCc4cccc5c4C3CNC5=O)c2)n[nH]c(=O)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055708/BDB055708.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055708/BDB055708.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055708/BDB055708.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055708/BDB055708.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055708/BDB055708.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50427915 IC50 36 nM High DOI: 10.1021/jm301825t
PMID: 23473053 		1