< Back to small molecule database

BDBM50268135

E3L050453
Internal ID: BDB050453
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB050453/BDB050453.sdf
Basic Properties
Compound ID
E3L050453
Internal ID
BDB050453
Molecular formula
C27H23FN4O4
Molecular weight
486.503000
Exact mass
486.170333
XLogP
3.1441
TPSA
124.1800
HBA / HBD
5 / 4
Rotatable bonds
8
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 68.00000000 nM
1 activity record(s) imported
InChIKey
LXCLGXFJSUMMJY-ZRDIBKRKSA-N
SMILES
O=C(/C=C/c1ccc(CCNC(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)cc1)NO
Aliases
BDBM50268135 (preferred) 2-fluoro-N-[2-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]ethyl]-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide (source_name) BDBM50268135 (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:BDBM50268135 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50268135 Open - 10.1016/j.bmc.2017.05.058 PMID: 28601509
PubChem CID137654622 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(/C=C/c1ccc(CCNC(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)cc1)NO keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050453/BDB050453.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050453/BDB050453.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050453/BDB050453.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050453/BDB050453.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050453/BDB050453.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50268135 IC50 68 nM High DOI: 10.1016/j.bmc.2017.05.058
PMID: 28601509 		1