< Back to small molecule database

BDBM50020630

E3L044058
Internal ID: BDB044058
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB044058/BDB044058.sdf
Basic Properties
Compound ID
E3L044058
Internal ID
BDB044058
Molecular formula
C22H22N2O5
Molecular weight
394.427000
Exact mass
394.152872
XLogP
2.1127
TPSA
91.0900
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
SXRQHEXKULNRPB-RGEXLXHISA-N
SMILES
NC(=O)c1cccc2c1O/C(=C\c1cccc(OCCN3CCOCC3)c1)C2=O
Aliases
BDBM50020630 (preferred) (2Z)-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide (source_name) BDBM50020630 (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:BDBM50020630 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50020630 Open - 10.1021/jm5002502 PMID: 24922587
PubChem CID90644844 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2c1O/C(=C\c1cccc(OCCN3CCOCC3)c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044058/BDB044058.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044058/BDB044058.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044058/BDB044058.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044058/BDB044058.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044058/BDB044058.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50020630 IC50 >10000 nM Low DOI: 10.1021/jm5002502
PMID: 24922587 		1