< Back to small molecule database

BDBM27676

E3L001093
Internal ID: BDB001093
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB001093/BDB001093.sdf
Basic Properties
Compound ID
E3L001093
Internal ID
BDB001093
Molecular formula
C19H18F3N3O3
Molecular weight
393.365000
Exact mass
393.130026
XLogP
1.8272
TPSA
84.6600
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 240.00000000 nM
1 activity record(s) imported
InChIKey
HUFRTUVZAZAWOZ-UHFFFAOYSA-N
SMILES
NC(=O)c1cc(F)c(F)cc1OCc1ccc(F)c(C(=O)N2CCNCC2)c1
Aliases
BDBM27676 (preferred) 4,5-Difluoro-2-{[4-fluoro-3-(piperazin-1-ylcarbonyl)phenyl]methoxy}benzamide (source_name) BDBM27676 (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:BDBM27676 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27676 Open - 10.1016/j.bmcl.2008.06.025 PMID: 18579376
PubChem CID25218496 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cc(F)c(F)cc1OCc1ccc(F)c(C(=O)N2CCNCC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001093/BDB001093.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001093/BDB001093.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001093/BDB001093.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001093/BDB001093.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001093/BDB001093.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27676 IC50 240 nM Moderate DOI: 10.1016/j.bmcl.2008.06.025
PMID: 18579376 		1