< Back to small molecule database

BDBM50513902

E3L058616
Internal ID: BDB058616
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB058616/BDB058616.sdf
Basic Properties
Compound ID
E3L058616
Internal ID
BDB058616
Molecular formula
C24H19F3N6O3
Molecular weight
496.449000
Exact mass
496.147073
XLogP
2.7151
TPSA
106.0000
HBA / HBD
6 / 1
Rotatable bonds
3
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 1.70000000 nM
1 activity record(s) imported
InChIKey
RAKJJGRLZIJAPR-UHFFFAOYSA-N
SMILES
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)cc2c1OCC2)N1CCn2c(nnc2C(F)(F)F)C1
Aliases
BDBM50513902 (preferred) BDBM50513902 (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:BDBM50513902 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50513902 Open - 10.1016/j.bmc.2019.07.050 PMID: 31401008
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)cc2c1OCC2)N1CCn2c(nnc2C(F)(F)F)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058616/BDB058616.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058616/BDB058616.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058616/BDB058616.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058616/BDB058616.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058616/BDB058616.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50513902 IC50 1.7 nM Very high DOI: 10.1016/j.bmc.2019.07.050
PMID: 31401008 		1