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5-Nitro-2,3-dihydrobenzofuran-7-carboxamide

E3L044034
Internal ID: BDB044034
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB044034/BDB044034.sdf
Basic Properties
Compound ID
E3L044034
Internal ID
BDB044034
Molecular formula
C9H8N2O4
Molecular weight
208.173000
Exact mass
208.048407
XLogP
0.6286
TPSA
95.4600
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
15 / 2
Activity summary
IC50 > 25000.00000000 nM
1 activity record(s) imported
InChIKey
GAMSIIYRKBPBNJ-UHFFFAOYSA-N
SMILES
NC(=O)c1cc([N+](=O)[O-])cc2c1OCC2
Aliases
BDBM50020606 (preferred) 5-Nitro-2,3-dihydrobenzofuran-7-carboxamide (source_name) BDBM50020606 (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:BDBM50020606 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50020606 Open - 10.1021/jm5002502 PMID: 24922587
PubChem CID90644825 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cc([N+](=O)[O-])cc2c1OCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044034/BDB044034.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044034/BDB044034.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044034/BDB044034.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044034/BDB044034.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044034/BDB044034.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50020606 IC50 >25000 nM Low DOI: 10.1021/jm5002502
PMID: 24922587 		1