< Back to small molecule database

BDBM50020650

E3L044067
Internal ID: BDB044067
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB044067/BDB044067.sdf
Basic Properties
Compound ID
E3L044067
Internal ID
BDB044067
Molecular formula
C28H26FN3O4
Molecular weight
487.531000
Exact mass
487.190735
XLogP
3.7418
TPSA
85.1000
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 445.00000000 nM
1 activity record(s) imported
InChIKey
JJJZFUMXIICAON-BWAHOGKJSA-N
SMILES
NC(=O)c1cccc2c1O/C(=C\c1ccc(OCCN3CCN(c4ccc(F)cc4)CC3)cc1)C2=O
Aliases
BDBM50020650 (preferred) (2Z)-2-[[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethoxy]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide (source_name) BDBM50020650 (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:BDBM50020650 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50020650 Open - 10.1021/jm5002502 PMID: 24922587
PubChem CID90644853 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2c1O/C(=C\c1ccc(OCCN3CCN(c4ccc(F)cc4)CC3)cc1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044067/BDB044067.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044067/BDB044067.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044067/BDB044067.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044067/BDB044067.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044067/BDB044067.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50020650 IC50 445 nM Moderate DOI: 10.1021/jm5002502
PMID: 24922587 		1