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2-Methyl-5-nitro-2,3-dihydro-1-benzofuran-7-carboxamide

E3L044040
Internal ID: BDB044040
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB044040/BDB044040.sdf
Basic Properties
Compound ID
E3L044040
Internal ID
BDB044040
Molecular formula
C10H10N2O4
Molecular weight
222.200000
Exact mass
222.064057
XLogP
1.0171
TPSA
95.4600
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
16 / 2
Activity summary
IC50 > 25000.00000000 nM
1 activity record(s) imported
InChIKey
ZKQAOVSCYXKRLS-UHFFFAOYSA-N
SMILES
CC1Cc2cc([N+](=O)[O-])cc(C(N)=O)c2O1
Aliases
BDBM50020612 (preferred) 2-Methyl-5-nitro-2,3-dihydro-1-benzofuran-7-carboxamide (source_name) BDBM50020612 (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:BDBM50020612 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50020612 Open - 10.1021/jm5002502 PMID: 24922587
PubChem CID90644828 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1Cc2cc([N+](=O)[O-])cc(C(N)=O)c2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044040/BDB044040.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044040/BDB044040.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044040/BDB044040.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044040/BDB044040.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044040/BDB044040.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50020612 IC50 >25000 nM Low DOI: 10.1021/jm5002502
PMID: 24922587 		1