< Back to small molecule database

BDBM50541697

E3L059984
Internal ID: BDB059984
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB059984/BDB059984.sdf
Basic Properties
Compound ID
E3L059984
Internal ID
BDB059984
Molecular formula
C25H23FN6O2
Molecular weight
458.497000
Exact mass
458.186652
XLogP
3.9381
TPSA
94.8200
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
34 / 5
Activity summary
IC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
ZBRBBDJXHBEGHX-QAQDUYKDSA-N
SMILES
CCOc1ccc(-c2nnc([C@H]3C[C@H](NC(=O)c4ccccn4)C3)n2-c2ccccc2F)nc1
Aliases
BDBM50541697 (preferred) BDBM50541697 (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:BDBM50541697 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50541697 Open - 10.1021/acs.jmedchem.0c00208; 10.1021/acs.jmedchem.1c01264 PMID: 32511917; 34878777
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc(-c2nnc([C@H]3C[C@H](NC(=O)c4ccccn4)C3)n2-c2ccccc2F)nc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059984/BDB059984.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059984/BDB059984.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059984/BDB059984.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059984/BDB059984.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059984/BDB059984.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50541697 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.0c00208
PMID: 32511917 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50541697 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.1c01264
PMID: 34878777 		1