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BDBM50427925

E3L055718
Internal ID: BDB055718
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB055718/BDB055718.sdf
Basic Properties
Compound ID
E3L055718
Internal ID
BDB055718
Molecular formula
C27H20FN3O3
Molecular weight
453.473000
Exact mass
453.148870
XLogP
3.9790
TPSA
83.1300
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
34 / 6
Activity summary
IC50 unknown 3.50000000 nM
2 activity record(s) imported
InChIKey
XSPSNGRGTPWRHB-UHFFFAOYSA-N
SMILES
O=C1CC2c3c(cccc31)CCN2C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
Aliases
BDBM50427925 (preferred) 5-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-5-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-2-one (source_name) BDBM50427925 (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:BDBM50427925 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50427925 Open - 10.1021/jm301825t; 10.7270/Q2445S6B PMID: 23473053; 37567056
PubChem CID71604719 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CC2c3c(cccc31)CCN2C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055718/BDB055718.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055718/BDB055718.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055718/BDB055718.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055718/BDB055718.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055718/BDB055718.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50427925 IC50 3.5 nM Very high DOI: 10.7270/Q2445S6B
PMID: 37567056 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50427925 IC50 3460 nM Low DOI: 10.1021/jm301825t
PMID: 23473053 		1