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BDBM50020637

E3L044064
Internal ID: BDB044064
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB044064/BDB044064.sdf
Basic Properties
Compound ID
E3L044064
Internal ID
BDB044064
Molecular formula
C22H20N2O6
Molecular weight
408.410000
Exact mass
408.132136
XLogP
1.6393
TPSA
108.1600
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 223.00000000 nM
1 activity record(s) imported
InChIKey
LRJJUUGPQSYULJ-PDGQHHTCSA-N
SMILES
NC(=O)c1cccc2c1O/C(=C\c1ccc(OCC(=O)N3CCOCC3)cc1)C2=O
Aliases
BDBM50020637 (preferred) (2Z)-2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide (source_name) BDBM50020637 (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:BDBM50020637 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50020637 Open - 10.1021/jm5002502 PMID: 24922587
PubChem CID90644850 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2c1O/C(=C\c1ccc(OCC(=O)N3CCOCC3)cc1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044064/BDB044064.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044064/BDB044064.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044064/BDB044064.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044064/BDB044064.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044064/BDB044064.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50020637 IC50 223 nM Moderate DOI: 10.1021/jm5002502
PMID: 24922587 		1