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BDBM27674

E3L001091
Internal ID: BDB001091
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB001091/BDB001091.sdf
Basic Properties
Compound ID
E3L001091
Internal ID
BDB001091
Molecular formula
C29H30FN3O5
Molecular weight
519.573000
Exact mass
519.216949
XLogP
3.2980
TPSA
102.1700
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 19.00000000 nM
1 activity record(s) imported
InChIKey
POTBWJOPLKRPJY-UHFFFAOYSA-N
SMILES
CC(Oc1ccccc1)C(=O)N1CCN(C(=O)c2cc(CCOc3ccccc3C(N)=O)ccc2F)CC1
Aliases
BDBM27674 (preferred) 2-[2-(4-Fluoro-3-{[4-(2-phenoxypropanoyl)piperazin-1-yl]carbonyl}phenyl)ethoxy]benzamide (source_name) BDBM27674 (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:BDBM27674 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27674 Open - 10.1016/j.bmcl.2008.06.025 PMID: 18579376
PubChem CID25218494 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(CCOc3ccccc3C(N)=O)ccc2F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001091/BDB001091.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001091/BDB001091.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001091/BDB001091.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001091/BDB001091.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001091/BDB001091.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27674 IC50 19 nM High DOI: 10.1016/j.bmcl.2008.06.025
PMID: 18579376 		1