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BDBM50427932

E3L055725
Internal ID: BDB055725
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB055725/BDB055725.sdf
Basic Properties
Compound ID
E3L055725
Internal ID
BDB055725
Molecular formula
C24H21FN4O3
Molecular weight
432.455000
Exact mass
432.159769
XLogP
2.2912
TPSA
95.1600
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 210.00000000 nM
1 activity record(s) imported
InChIKey
PXDXGLIHYJKJSB-UHFFFAOYSA-N
SMILES
Cc1cc(Cc2ccc(F)c(C(=O)N3CCc4cccc5c4C3CNC5=O)c2)n[nH]c1=O
Aliases
BDBM50427932 (preferred) 2-[2-fluoro-5-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]benzoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one (source_name) BDBM50427932 (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:BDBM50427932 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50427932 Open - 10.1021/jm301825t PMID: 23473053
PubChem CID71604562 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Cc2ccc(F)c(C(=O)N3CCc4cccc5c4C3CNC5=O)c2)n[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055725/BDB055725.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055725/BDB055725.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055725/BDB055725.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055725/BDB055725.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055725/BDB055725.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50427932 IC50 210 nM Moderate DOI: 10.1021/jm301825t
PMID: 23473053 		1