< Back to small molecule database

BDBM50427926

E3L055719
Internal ID: BDB055719
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB055719/BDB055719.sdf
Basic Properties
Compound ID
E3L055719
Internal ID
BDB055719
Molecular formula
C27H21FN4O3
Molecular weight
468.488000
Exact mass
468.159769
XLogP
3.7348
TPSA
95.1600
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
35 / 6
Activity summary
IC50 unknown 387000.00000000 nM
1 activity record(s) imported
InChIKey
AAUSESQBFIRQBR-UHFFFAOYSA-N
SMILES
O=C1CC2c3c(cccc3N1)CCN2C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
Aliases
BDBM50427926 (preferred) 6-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-3-one (source_name) BDBM50427926 (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:BDBM50427926 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50427926 Open - 10.1021/jm301825t PMID: 23473053
PubChem CID71604718 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CC2c3c(cccc3N1)CCN2C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055719/BDB055719.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055719/BDB055719.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055719/BDB055719.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055719/BDB055719.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055719/BDB055719.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50427926 IC50 387000 nM Low DOI: 10.1021/jm301825t
PMID: 23473053 		1