< Back to small molecule database

BDBM27681

E3L001098
Internal ID: BDB001098
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB001098/BDB001098.sdf
Basic Properties
Compound ID
E3L001098
Internal ID
BDB001098
Molecular formula
C28H27F2N3O5
Molecular weight
523.536000
Exact mass
523.191877
XLogP
3.3946
TPSA
102.1700
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 14.00000000 nM
1 activity record(s) imported
InChIKey
MOLVTDCKWKCXOQ-UHFFFAOYSA-N
SMILES
CC(Oc1ccccc1)C(=O)N1CCN(C(=O)c2cc(COc3ccc(F)cc3C(N)=O)ccc2F)CC1
Aliases
BDBM27681 (preferred) 5-Fluoro-2-[(4-fluoro-3-{[4-(2-phenoxypropanoyl)piperazin-1-yl]carbonyl}phenyl)methoxy]benzamide (source_name) BDBM27681 (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:BDBM27681 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27681 Open - 10.1016/j.bmcl.2008.06.025 PMID: 18579376
PubChem CID25218501 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(Oc1ccccc1)C(=O)N1CCN(C(=O)c2cc(COc3ccc(F)cc3C(N)=O)ccc2F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001098/BDB001098.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001098/BDB001098.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001098/BDB001098.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001098/BDB001098.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001098/BDB001098.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27681 IC50 14 nM High DOI: 10.1016/j.bmcl.2008.06.025
PMID: 18579376 		1